High impact polystyrene test method, electronic device, and program product

Abstract

The application discloses a high-impact polystyrene testing method, an electronic device and a program product, relates to the technical field of high-impact polystyrene, and comprises the following steps: constructing a fully branched polybutadiene model by taking butadiene as a monomer; taking a first active site in the polybutadiene model as a seed to initiate polymerization of a styrene monomer, so as to obtain a crosslinked phase molecular chain of polybutadiene and polystyrene; mixing the crosslinked phase molecular chain with a plurality of pure polystyrene molecular chains, so as to construct a high-impact polystyrene chemical model; optimizing the molecular chain space structure of the high-impact polystyrene chemical model based on a molecular dynamics simulation principle, so as to obtain a high-impact polystyrene material model meeting preset physical characteristics of high-impact polystyrene material; and simulating the mechanical property change rule of the high-impact polystyrene material model under a preset extreme test environment, so as to obtain a test result. By using the method, the problem that the test result is inaccurate due to the limitation of the test environment under the extreme test environment can be solved.

Description

Technical Field

[0001] This application relates to the field of high-impact polystyrene technology, and in particular to a high-impact polystyrene testing method, electronic equipment, and program product. Background Technology

[0002] High Impact Polystyrene (HIPS) is a composite material modified by introducing a polybutadiene (PB) elastomer phase into a polystyrene (PS) matrix. Its core toughening mechanism originates from the island structure in which the polystyrene continuous phase encapsulates the polybutadiene dispersed phase. It combines rigidity, processing fluidity, and impact resistance, making it a core material for household appliance components such as refrigerator liners.

[0003] The performance of HIPS is closely related to its microstructure. Different grades of HIPS exhibit different mechanical properties due to differences in the degree of branching of polybutadiene, PB-PS crosslinking method, molecular weight distribution, and aggregate structure. As a refrigerator liner material, it needs to withstand extreme operating conditions. For example, it needs to withstand high temperatures of 160-200℃ during processing, and during use, it faces normal low temperatures of -30 to -40℃ and ultra-low temperatures of -80℃ in cryogenic freezers. Therefore, low-temperature crack resistance and high-temperature stability become key performance indicators.

[0004] Currently, HIPS performance testing commonly employs outsourced testing for characterizing mechanical properties under extreme conditions. However, conditions such as -80°C cryogenics and 200°C high temperatures place stringent demands on equipment, which is difficult for companies to cover with their own equipment. This results in high testing costs, and the accuracy of the results depends on the technical skill of the third-party operators, making data consistency difficult to guarantee. Furthermore, physical testing struggles to precisely control extreme testing environments, thus limiting the accuracy of test results due to environmental constraints. Summary of the Invention

[0005] This application provides a high-impact polystyrene (HIPS) testing method, electronic equipment, and program product, which can solve the problems of insufficient performance testing means for HIPS under extreme testing environments and inaccurate test results due to limitations of testing environment conditions.

[0006] Firstly, a method for testing impact-resistant polystyrene is provided, the method comprising:

[0007] A fully branched polybutadiene model was constructed using butadiene as the monomer; the polybutadiene model consists of a main chain and multiple levels of side chains extending from the main chain, forming a complete branched structure.

[0008] The polymerization of styrene monomers was initiated using the first active site in the polybutadiene model as a seed to obtain cross-linked molecular chains of polybutadiene and polystyrene; the first active site was the double bond site of the polybutadiene model that initiated the polymerization of styrene monomers to grow the polystyrene chain.

[0009] A chemical model of high-impact polystyrene was constructed by mixing cross-linked phase molecular chains with multiple pure polystyrene molecular chains.

[0010] Based on the principle of molecular dynamics simulation, the molecular chain spatial structure of the chemical model of high-impact polystyrene is optimized to obtain a high-impact polystyrene material model that meets the preset physical properties of high-impact polystyrene material.

[0011] The mechanical properties of a high-impact polystyrene material model were simulated under a pre-set extreme test environment, and the test results were obtained.

[0012] In the above technical solution, a fully branched polybutadiene model with a main chain and multi-level side chains is constructed. The polybutadiene model is used to initiate the polymerization of styrene monomers to grow the double bond sites of polystyrene chains, thereby initiating the polymerization of styrene to generate PB-PS crosslinked phase molecular chains (i.e., crosslinked phase molecular chains of polybutadiene and polystyrene). This crosslinked phase molecular chain is then mixed with multiple pure polystyrene (PS) molecular chains to construct a chemical model that closely matches the real HIPS. This model can realistically reproduce the crosslinking process of PB-PS, ensuring that the molecular structure of the final high-impact polystyrene chemical model is consistent with the molecular structure of the actual HIPS, thus avoiding performance simulation distortion caused by model simplification. Subsequently, the molecular chain spatial structure of the HIPS chemical model was optimized based on molecular dynamics simulations. This not only effectively corrected unrealistic defects in the molecular chain spatial structure of the HIPS chemical model, such as molecular chain overlap and spatial conflict, making the molecular chain arrangement more closely resemble the real multiphase structure of HIPS, but also ensured that the HIPS chemical model met the preset physical properties of HIPS materials through optimization. This provides a foundation for subsequent simulations of mechanical properties under extreme conditions, solving the problem of the disconnect between the HIPS material model and the real material properties in traditional simulations. Finally, the test results were obtained by simulating the changes in mechanical properties under preset extreme test environments based on molecular dynamics principles. This eliminates the need for outsourced testing, freeing us from the adjustment limitations of extreme test environments. This not only reduces testing costs but also avoids deviations caused by environmental interference in traditional testing, improving the accuracy of test results.

[0013] In a second aspect, embodiments of this application provide an electronic device, including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the method described in the first aspect above.

[0014] Thirdly, embodiments of this application provide a computer-readable storage medium storing a computer program that, when executed by a processor, implements the method described in the first aspect above.

[0015] Fourthly, embodiments of this application provide a computer program product that, when run on an electronic device, causes the electronic device to execute the method described in the first aspect.

[0016] It is understood that the beneficial effects of the second to fourth aspects mentioned above can be found in the relevant descriptions in the first aspect mentioned above, and will not be repeated here. Attached Figure Description

[0017] Figure 1 This is a schematic flowchart of a high-impact polystyrene testing method provided in an embodiment of this application;

[0018] Figure 2 This is a simulated HIPS density curve in a high-impact polystyrene testing method provided in one embodiment of this application;

[0019] Figure 3 This is a simulated HIPS mean square displacement curve of a high-impact polystyrene testing method provided in one embodiment of this application;

[0020] Figure 4 This is a schematic diagram illustrating one implementation method for constructing a polybutadiene model in a high-impact polystyrene testing method provided in an embodiment of this application;

[0021] Figure 5 This is a schematic diagram illustrating one implementation method for constructing a high-impact polystyrene material model in a high-impact polystyrene testing method provided in an embodiment of this application;

[0022] Figure 6 This is a schematic diagram illustrating one implementation method for generating test results in a high-impact polystyrene testing method provided in an embodiment of this application;

[0023] Figure 7 This is a HIPS stress-strain curve diagram of a high-impact polystyrene testing method provided in an embodiment of this application;

[0024] Figure 8 This is a simulated HIPS density curve in a high-impact polystyrene testing method provided in another embodiment of this application;

[0025] Figure 9 This is a simulated HIPS mean square displacement curve in a high-impact polystyrene testing method provided in another embodiment of this application;

[0026] Figure 10This is a HIPS stress-strain curve diagram in a high-impact polystyrene testing method provided in another embodiment of this application;

[0027] Figure 11 This is a schematic diagram of the structure of an electronic device provided in an embodiment of this application. Detailed Implementation

[0028] The technical solutions of the embodiments of this application will be described below with reference to the accompanying drawings. In the description of the embodiments of this application, unless otherwise stated, " / " means "or," for example, A / B can mean A or B; "and / or" in this text is merely a description of the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A existing alone, A and B existing simultaneously, and B existing alone. Furthermore, in the description of the embodiments of this application, "multiple" refers to two or more than two.

[0029] Hereinafter, the terms "first," "second," and "third" are used for descriptive purposes only and should not be construed as indicating or implying relative importance or implicitly specifying the number of technical features indicated. Thus, a feature defined as "first," "second," or "third" may explicitly or implicitly include one or more of that feature.

[0030] Specific details, such as particular system architectures and techniques, are set forth for illustrative purposes and not for limitation, to provide a thorough understanding of the embodiments of this application. However, those skilled in the art will understand that this application can be implemented in other embodiments without these specific details. In other instances, detailed descriptions of well-known systems, apparatuses, circuits, and methods are omitted to avoid unnecessary detail that could obscure the description of this application.

[0031] High-impact polystyrene (HIPS) is typically obtained by bulk polymerization of uncrosslinked polybutadiene and styrene. Depending on the grade of the material used, HIPS has different chemical molecular structures, aggregate structures, molecular weights, and molecular weight distributions, which also endow different grades of HIPS with different mechanical properties.

[0032] With the expansion of applications in home appliances, HIPS, the primary material for refrigerator liners, is typically processed at temperatures between 160-200℃, and its operating temperature during service is usually between -30℃ and -40℃, with some ultra-low-temperature refrigerators capable of operating at temperatures as low as -80℃. Therefore, characterizing the mechanical properties of HIPS under these extreme conditions is extremely difficult.

[0033] Therefore, current HIPS performance testing commonly employs outsourced testing for characterizing mechanical properties under extreme conditions. Conditions such as -80°C cryogenics and 200°C high temperatures place stringent demands on equipment, which is difficult for companies to cover with their own equipment, resulting in high testing costs. Furthermore, the accuracy of the results depends on the technical skill of the third-party operators, making data consistency difficult to guarantee. Additionally, physical testing struggles to precisely control extreme testing environments, thus limiting the accuracy of test results due to environmental constraints.

[0034] Based on this, in order to improve the accuracy of HIPS material testing results, one embodiment of this application provides a high-impact polystyrene testing method. This method can be applied to electronic devices such as laptops, ultra-mobile personal computers (UMPCs), and netbooks. This embodiment of the application does not impose any restrictions on the specific type of electronic device.

[0035] Please see Figure 1 , Figure 1 The following is a flowchart illustrating the implementation of a high-impact polystyrene testing method according to an embodiment of this application. The method includes the following steps:

[0036] S101. Construct a fully branched polybutadiene model using butadiene as the monomer.

[0037] The polybutadiene model described above consists of a complete branched structure composed of a main chain and multiple levels of side chains extending from the main chain.

[0038] In one embodiment, the full name of the butadiene mentioned above is 1,3-butadiene, a simple conjugated diene (chemical formula: C4H6) with two unsaturated carbon-carbon double bonds (-CH2=CH-CH=CH2) in its molecular structure, belonging to polymer monomers. Butadiene is the basic building block for synthesizing polybutadiene; multiple butadiene molecules can form long-chain macromolecules (polybutadiene) by opening and connecting with each other through double bonds (polymerization reaction).

[0039] Monomers refer to small molecule compounds that can be repeatedly linked together through polymerization reactions (such as addition polymerization and condensation polymerization) to form polymer macromolecules. In this embodiment, butadiene is a monomer of polybutadiene, and multiple butadiene monomers are polymerized to form polybutadiene macromolecules.

[0040] The aforementioned polybutadiene is a high molecular weight polymer (macromolecule) formed by the addition polymerization of butadiene monomers. Its molecular structure contains a large number of repeating butadiene units (-CH2-CH=CH-CH2-). Polybutadiene is an elastomer (rubber-like substance) and exists as a toughening phase in HIPS. By dispersing in a rigid polystyrene matrix, it absorbs impact energy and solves the problem of high brittleness of pure polystyrene.

[0041] In the aforementioned fully branched polybutadiene model, "fully branched" refers to the presence of multi-level side chains extending from the main chain in the macromolecular structure of polybutadiene, in contrast to a linear structure (with only one straight chain and no branches), forming a complete network / dendritic structure with a framework and branches. The polybutadiene model refers to a digital representation of its microstructure (not a real physical object) constructed in a computer for molecular dynamics simulations.

[0042] It should be noted that simplified simulations in related technologies often use linear polybutadiene models, but in real HIPS, polybutadiene is mostly fully branched due to polymerization processes (such as the use of branching initiators). This structure directly affects the dispersibility of polybutadiene in polystyrene, thus determining the impact resistance of HIPS. Therefore, a fully branched model is key to reproducing the actual material structure.

[0043] The aforementioned main chain is the longest, continuous carbon backbone in branched polymer macromolecules, forming the backbone of the entire molecule. The aforementioned multi-level side chains refer to shorter polybutadiene segments extending from specific carbon atoms (or repeating units) on the main chain; multi-level means that even shorter secondary side chains can further extend from the side chains (for example, the main chain extends into a primary side chain, and the primary side chain extends into a secondary side chain), forming a multi-level branched structure.

[0044] It should be noted that the number, length, and distribution (multi-level structure) of side chains increase the steric hindrance of polybutadiene molecules, making it easier to form a uniformly dispersed island structure when subsequently mixed with polystyrene. This is an important structural basis for HIPS toughening. In this embodiment, the number of side chains is not limited.

[0045] The aforementioned complete branched structure refers to the branched morphology in the polybutadiene model where the main chain and multi-level side chains form a complete structure that conforms to the laws of real polymerization. Specifically, the main chain is continuous, and the side chains (including multi-level ones) are rationally distributed, thus reproducing the molecular topology of real polybutadiene.

[0046] In one embodiment, the electronic device can digitize the process of butadiene monomer polymerization to form fully branched polybutadiene using molecular simulation software, generating a microstructure model (including parameters such as atomic coordinates, bond lengths, and bond angles) that can be subsequently manipulated. The molecular simulation software includes, but is not limited to, Materials Studio (MS) and VASP (Vienna Computational Simulation Package).

[0047] As an example, electronic devices can use MS software to pre-draw the molecular structure of butadiene, clarifying the position and configuration of the carbon-carbon double bonds (such as cis or trans structure), which serve as repeating units for polybutadiene. Then, the BuildPolymers tool in MS is used to import the pre-drawn butadiene repeating units. The degree of polymerization (i.e., the number of repeating units, which determines the chain length) is set, and a linear chain construction mode is selected (ensuring no branching). The repeating units are automatically connected sequentially via covalent bonds to form a continuous, unbranched polybutadiene backbone. Finally, based on the set degree of polymerization and other parameters, side chains can be grown on the polybutadiene backbone to obtain a polybutadiene model.

[0048] S102. Using the first active site in the polybutadiene model as a seed, styrene monomer polymerization is initiated to obtain cross-linked molecular chains of polybutadiene and polystyrene.

[0049] The first active site mentioned above is the double bond site in the polybutadiene model that initiates the polymerization of styrene monomers to grow polystyrene chains.

[0050] In one embodiment, an active site refers to a specific position in the molecule that is chemically reactive and can initiate the polymerization of other monomers. The terms "first," "second," etc., used in this embodiment are for distinguishing purposes only. In this step, the first active site specifically refers to the carbon-carbon double bond (C=C) position in the polybutadiene molecular chain. Due to their high electron cloud density, double bonds readily undergo addition reactions and are the starting point for initiating the polymerization of styrene monomers.

[0051] Among them, the polymerization of styrene monomers initiated by the first active site refers to starting from the first active site and activating the polymerization reaction through chemical action (such as opening double bonds), so that styrene monomers begin to connect at that site to form long chains.

[0052] The styrene mentioned above (chemical formula: C8H8) is an unsaturated monomer containing a benzene ring. The molecule contains a carbon-carbon double bond and is the basic unit for synthesizing polystyrene (PS).

[0053] The polymerization described above refers to the chemical reaction in which monomers (styrene) are linked by chemical bonds to form polymer chains. In this step, the double bonds of the styrene monomers open, and starting from the first active site, they sequentially connect to form polystyrene segments.

[0054] In this context, the crosslinked phase molecular chains of polybutadiene and polystyrene refer to copolymer segments formed by the chemical covalent bonds connecting polybutadiene (PB) and polystyrene (PS), rather than a simple physical mixture. The PB and PS segments are linked together through a polymerization reaction initiated by the first active site, forming the overall macromolecular morphology of the crosslinked phase. In high-impact polystyrene (HIPS), this crosslinked phase is crucial for connecting the elastomeric phase (PB) and the rigid matrix phase (PS), effectively transferring stress and improving the material's impact resistance.

[0055] The aforementioned double bond positions are the carbon-carbon double bond (C=C) positions in the polybutadiene molecular chain. Due to the unsaturation of the double bond (containing easily broken bonds), it can open during the polymerization reaction and combine with the double bonds of the styrene monomer, becoming the reactive center that initiates the growth of the polystyrene chain.

[0056] It should be noted that the above steps are crucial for constructing the HIPS microstructure (PB-PS crosslinked phase), used to simulate the chemical bonding process of polybutadiene and polystyrene in real HIPS within electronic devices. Specifically, designating the double bond site in the polybutadiene model as the first active site accurately corresponds to the chemical characteristic of the PB double bond as the reactive center in the real polymerization reaction, avoiding structural distortion caused by random initiation in the simulation. Subsequently, styrene monomer polymerization is initiated using the first active site as a seed, and the bond formation process is simulated using molecular simulation software. This ultimately generates a crosslinked phase molecular chain where PB and PS segments are covalently linked. This restores the essence of the chemical bonding between the elastomer and rigid phase in real HIPS (rather than simple physical mixing), forming the core structural basis for the rigidity and impact resistance of HIPS.

[0057] Among them, the cross-linked phase molecular chains are the key components for the subsequent mixing with pure polystyrene chains to construct the HIPS chemical model. Only by first forming chemically cross-linked PB-PS segments can a multiphase structure in which the cross-linked phase is dispersed in the PS matrix in real HIPS be formed after mixing, providing a microstructure close to reality for subsequent performance simulation.

[0058] S103. The cross-linked phase molecular chains are mixed with multiple pure polystyrene molecular chains to construct a chemical model of high-impact polystyrene.

[0059] The aforementioned pure polystyrene molecular chains are homopolymer segments formed solely by the polymerization reaction of styrene monomers without chemical cross-linking with PB (molecular structure consisting of repeating styrene units: -C6H5-CH-CH2-). In HIPS, pure PS chains constitute the continuous phase, providing the material with fundamental properties such as rigidity and processing fluidity.

[0060] In the context of molecular simulation, mixing is not a simple physical stirring. Instead, through simulation software, cross-linked phase molecular chains and pure PS molecular chains are placed into a periodic simulation box according to the composition ratio of real HIPS (e.g., PB phase accounts for 5%-15%). Through operations such as energy minimization and molecular relaxation, the two chain segments are uniformly distributed in space to form a multiphase system with no obvious phase separation and in thermodynamic equilibrium.

[0061] The aforementioned high-impact polystyrene (HIPS) chemical model refers to a digitized HIPS microstructure model constructed through the above-mentioned mixing operations. Its core feature is that its chemical composition and structure closely resemble those of real HIPS. It includes a PB-PS crosslinked phase (dispersed phase) and a pure PS phase (continuous phase), and the two phases form a stable multiphase structure through chemical or physical interactions. This chemical model not only reflects the spatial arrangement of molecules but also accurately reproduces the core chemical characteristics of HIPS, such as its chemical composition (PB to PS ratio) and chemical bond connection mode (covalent bonds in the crosslinked phase), distinguishing it from physical models that only reflect the physical morphology.

[0062] The number of pure polystyrene molecular chains can be preset and is not limited.

[0063] As an example, an electronic device can mix a first preset number of pure polystyrene molecular chains with a second preset degree of polymerization, and a second preset number of pure polystyrene molecular chains with a third preset degree of polymerization, with cross-linked phase molecular chains to obtain a high-impact polystyrene chemical model.

[0064] In one embodiment, the preset quantity refers to the number of two types of pure polystyrene molecular chains predetermined before constructing the HIPS model, based on the content and distribution characteristics of the polystyrene phase in actual HIPS. The first preset quantity corresponds to the number of the first type of pure PS chain, and the second preset quantity corresponds to the number of the second type of pure PS chain.

[0065] The degree of polymerization mentioned above refers to the number of repeating units in the polymer molecular chain (e.g., a degree of polymerization of 10 means the molecular chain is composed of 10 styrene monomers), which directly determines the length of the molecular chain and the molecular weight (the higher the degree of polymerization, the longer the chain and the larger the molecular weight). The second preset degree of polymerization is the degree of polymerization of the first type of pure PS chain (e.g., 5), and the third preset degree of polymerization is the degree of polymerization of the second type of pure PS chain (e.g., 10).

[0066] It should be noted that the preset purpose is to simulate the molecular weight distribution of the PS phase in real HIPS. In actual polymers, the molecular chain length is not completely uniform (but there is a certain distribution, such as both short and long chains). Setting two different degrees of polymerization can restore this distribution characteristics and avoid model simplification caused by a single degree of polymerization (such as overestimating the material rigidity by using only long chains and underestimating it by using only short chains), so as to reflect the molecular weight distribution characteristics of the real PS phase.

[0067] The high-impact polystyrene chemical model refers to a digital HIPS microstructure model constructed through the above-mentioned mixing operation. Its core feature is that it contains two kinds of pure PS chains (constituting the continuous phase) and cross-linked molecular chains (constituting the dispersed phase) with different quantities and lengths, and the three are evenly distributed in a preset ratio. The chemical composition, molecular chain length distribution and phase morphology are close to the real HIPS, and it can be used for subsequent structural optimization and performance simulation.

[0068] The above mixing processes can all be implemented using the aforementioned molecular simulation software, which will not be described in detail here.

[0069] In this embodiment, two types of pure polystyrene molecular chains, with a first preset quantity and a second preset degree of polymerization, and a second preset quantity and a third preset degree of polymerization, are mixed with cross-linked phase molecular chains to construct a high-impact polystyrene chemical model. This avoids the performance simulation deviations caused by traditional single-degree-of-polymerization PS chain models. By adjusting the preset quantities of the two types of pure PS chains, the component ratio of polybutadiene (PB) phase (containing cross-linked phase) and PS phase in real HIPS is accurately matched, ensuring the authenticity of the model's chemical composition. Furthermore, the quantity and degree of polymerization of the two PS chains are adjustable preset parameters, allowing for rapid iterative testing of the performance of different structures without repeatedly preparing physical samples, thus improving the R&D efficiency of HIPS optimization.

[0070] As an example, the first preset quantity is less than the second preset quantity, and the second preset aggregation degree is less than the third preset aggregation degree.

[0071] For example, the first preset quantity can be 7, the second preset quantity can be 16, the second aggregation degree can be 10, and the third aggregation degree can be 15.

[0072] In this embodiment, since the second preset quantity is greater than the first preset quantity and the third preset degree of polymerization is greater than the second preset degree of polymerization, it can be considered that long-chain PS as the main component (the second preset quantity is larger) can fully simulate its supporting role in material rigidity and tear resistance, which meets the core performance requirements of HIPS as a structural material; a small amount of short-chain PS (the first preset quantity is even smaller) can specifically simulate its effect on improving processing fluidity, avoiding simulation deviations caused by excessive short chains leading to a decrease in rigidity.

[0073] S104. Optimize the molecular chain spatial structure of the chemical model of high-impact polystyrene based on the principle of molecular dynamics simulation to obtain a high-impact polystyrene material model that meets the preset physical properties of high-impact polystyrene material.

[0074] In one embodiment, the aforementioned molecular dynamics simulation principle refers to a theoretical method based on classical Newtonian mechanics (such as Newton's equations of motion), which uses computer simulations to measure the trajectories (position and velocity changes over time) of atoms in a molecular chain, and calculates parameters such as intermolecular interaction energies (such as van der Waals forces and covalent bond forces) and the total energy of the system. Its core logic is: by simulating the thermal motion of atoms (such as vibration, rotation, and chain segment creep), it captures the spatial configuration changes of molecular chains under different environments, ultimately achieving the prediction of the correlation between the microstructure and macroscopic properties of materials.

[0075] The aforementioned molecular chain spatial structure refers to the arrangement of molecular chains in three-dimensional space, including: the degree of entanglement of molecular chains (such as the entanglement density of long-chain PS and cross-linked phases), the intersegment spacing (such as the average distance between PS chains and the uniformity of cross-linked phase particle dispersion), and the distribution of bond angles and dihedral angles (such as whether the angles of carbon-carbon bonds conform to the thermodynamic stability state). Spatial structure directly affects the macroscopic properties of materials (such as the tighter the chain entanglement, the higher the material rigidity).

[0076] Among them, optimization refers to adjusting the spatial structure of molecular chains through molecular dynamics simulation principles (such as energy minimization, molecular relaxation calculation, and annealing simulation), eliminating non-physical defects in the initial model (such as excessively high repulsion energy caused by atomic overlap and uneven chain segment distribution), so that the total energy of the system reaches the minimum (thermodynamically stable state), and finally obtaining a spatial configuration that is closer to the real material.

[0077] The aforementioned preset physical properties refer to the basic physical parameters of real HIPS, which are the target benchmarks for the optimization process, and typically include, but are not limited to: density (e.g., 1.02-1.05 g / cm³). 3 The parameters, such as density range matching that of real HIPS, glass transition temperature (approximately 100℃ for PS and approximately -80℃ for PB), and average bond lengths and bond angles (e.g., carbon-carbon single bond length approximately 0.154 nm), are key indicators for determining the reliability of HIPS material models. These parameters can be experimentally determined and are crucial for assessing the accuracy and reliability of the HIPS material model.

[0078] As an example, electronic devices can use mean square displacement (MSD) and radial distribution function (RDF) to determine whether the molecular chain structure has reached a relaxed state in order to determine whether the high-impact polystyrene material model meets the preset physical properties.

[0079] Specifically, mean square displacement (MSD) describes the squared average deviation of the molecular chain (or atoms) from their initial position over a simulation period, and is a key indicator of the internal mobility of the molecular chain. The trend of the MSD value over time reflects whether the chain segments have transitioned from an initially constrained state (such as excessive winding or rigid fixation) to a state of free motion equilibrium. If the MSD curve tends to flatten out in the later stages (stable slope), it indicates that the motion of the chain segments within the molecular chain has reached stability, meaning that the internal structure of the molecular chain is relaxed.

[0080] The aforementioned radial distribution function can describe the probability distribution of other atoms (or chain segments) at different distances centered on a certain atom (or chain segment), reflecting the spatial arrangement relationship between molecular chains (such as the average distance between chains and the degree of packing). If the RDF curve shows a stable peak at a specific distance (such as the van der Waals interaction distance between PS chain segments) and the fluctuation decreases, it indicates that the relative positions between molecular chains no longer change drastically, that is, the structure between molecular chains is relaxed.

[0081] The aforementioned relaxed state refers to the thermodynamically stable state reached after molecular chains adjust their spatial structure through thermal motion (vibration, rotation, and chain segment peristalsis). At this point, there is no excessive entanglement within the molecular chains, no abnormal crowding between chains, the total energy of the system is at its lowest, and molecular motion and spatial arrangement tend to be in equilibrium. This is a sign that the physical properties of the model (such as density and glass transition temperature) conform to real HIPS.

[0082] The electronic device can extract the MSD curves of PS segments and PB crosslinked phase segments during the simulation. If the slope of the curve stabilizes in the later stage (e.g., the MSD of long-chain PS no longer rises rapidly after 1000 ps), it indicates that the segment motion has entered a stable equilibrium from the initial rapid adjustment, and there is no residual stress or rigid constraint inside the molecular chain, that is, the internal structure is relaxed. If the curve continues to rise rapidly, it indicates that the segment motion has not reached equilibrium (e.g., the segments were over-fixed in the initial model), and the simulation time needs to be extended or the temperature parameters adjusted for further optimization.

[0083] Alternatively, calculate the RDF curves between PS segments and between PS and the crosslinked phase. If the curve shows a clear and stable peak at the characteristic distance (e.g., 0.3–0.5 nm, corresponding to the van der Waals range) (with no significant changes in peak height and position), it indicates that the packing density between chains is stabilizing, with no local over-aggregation or loosening, i.e., the inter-chain structure is relaxed. If the peak fluctuates continuously or has no obvious pattern, it indicates that the inter-chain arrangement is still in a non-equilibrium state (e.g., local agglomeration of the crosslinked phase), and further optimization is needed by adjusting the size of the simulation box or applying external forces (e.g., constant pressure conditions).

[0084] Specifically, refer to Figure 2 and Figure 3 , Figure 2 This is a simulated HIPS density curve in a B control method provided in an embodiment of this application; Figure 3 This is a HIPS mean square displacement simulation curve in a B control method provided in an embodiment of this application.

[0085] in, Figure 2The horizontal axis represents simulation time (in ps), and the vertical axis represents material density (in g / cm³). The curve shows a rapid rise followed by a plateau. The initial density is low due to non-physical defects in the initial HIPS material model, such as excessively loose molecular chains and large interatomic gaps. As the molecular dynamics simulation progresses, the molecular chains adjust their spatial arrangement through thermal motion, gradually becoming more compact, and the density increases rapidly. Finally, the density stabilizes between 1 and 1.05, indicating that the system has reached a stable thermodynamic equilibrium structure, verifying the transformation of the HIPS material model from chemically reasonable to physically realistic (the density matches the actual HIPS experimental values, providing a reliable structural basis for subsequent performance simulations).

[0086] Figure 3 The horizontal axis represents simulation time, and the vertical axis represents mean square displacement (MSD, unit: angstrom square), reflecting the mobility and diffusion behavior of molecular chains (or atoms): the MSD curve increases with time, indicating that the molecular chains move in position during the simulation; in the initial stage, the MSD curve (curve 1) rises rapidly because the molecular chains are released from the confined initial structure and begin to move freely; the subsequent rate of increase slows down and tends to stabilize, indicating that after the system reaches equilibrium, the molecular chain motion enters a stable state; curve 2 is a linear fit of the MSD curve, which can be used to calculate the molecular diffusion coefficient (the slope of the fitted line is directly related to the diffusion coefficient), and thus reflects the fluidity of the molecular chains in HIPS (such as the mobility of chain segments, which is the core microscopic factor affecting the glass transition and mechanical relaxation of the material).

[0087] The high-impact polystyrene material model refers to the optimized digital model, whose core features are that not only is the chemical composition and multiphase structure reasonable, but the molecular chain spatial structure also reaches a thermodynamically stable state, and the basic physical properties (density, glass transition temperature, etc.) are consistent with the preset values ​​(real HIPS experimental data). This model can be directly used for subsequent mechanical property simulation under extreme environments.

[0088] It should be noted that optimizing the chemical model of high-impact polystyrene using molecular dynamics simulations allows for adjustment of chain segment positions and unwinding of excessively entangled molecular chains, minimizing system energy and resulting in a thermodynamically stable spatial structure. Furthermore, the optimization process involves simulating and calculating the model's density, glass transition temperature, and other physical properties, comparing these with pre-set real HIPS experimental data. This ensures that the physical properties of the high-impact polystyrene material model are similar to the pre-set physical properties of real HIPS, resolving the problem in traditional simulations where the structure appears reasonable but the physical properties are inconsistent.

[0089] S105. Simulate the mechanical property changes of a high-impact polystyrene material model under a preset extreme test environment and obtain the test results.

[0090] In one embodiment, the aforementioned preset extreme test environment refers to environmental parameters that exceed the normal service conditions and are pre-set in the simulation software according to the actual application scenario of HIPS (such as low-temperature refrigerated packaging and high-temperature industrial components).

[0091] Typically, extreme testing environments include three categories of conditions: extreme temperatures, such as cryogenic environments of -80℃ to -60℃ (simulating the stress on HIPS packaging during cold chain transportation) and high-temperature environments of 150℃ to 200℃ (simulating the service conditions of HIPS during injection molding or near heat sources); extreme mechanical loads, such as high impact rates (10 to 100 m / s, simulating the scenario of HIPS products being impacted by external forces) and constant high pressure (5 to 10 MPa, simulating the stress on HIPS components in deep sea or high-pressure equipment); and extreme media environments, such as contact with strong solvents (e.g., toluene) or high humidity environments, simulating the performance changes of HIPS in chemical industries or humid environments.

[0092] The aforementioned mechanical properties refer to the mechanical behavior indicators exhibited by materials under external forces, typically including impact strength (the material's ability to resist fracture from impact), tensile modulus / tensile strength (the material's ability to resist tensile deformation, reflecting rigidity), elongation at break (the maximum elongation ratio of the material before fracture, reflecting toughness), and storage modulus / loss factor (obtained through dynamic mechanical analysis, reflecting the molecular chain motion and energy dissipation ability, without limitation).

[0093] The above-mentioned variation pattern refers to the trend of the above mechanical properties with extreme environmental parameters. For example, in a cryogenic environment of -80℃, the impact strength of HIPS decreases as the temperature decreases (due to the restricted movement of PS chain segments, which increases brittleness). At a high temperature of 200℃, the tensile modulus decreases significantly as the temperature increases (due to the softening of the PS phase, which decreases rigidity).

[0094] The above test results refer to quantified extreme environmental parameters and mechanical performance correlation data obtained through simulation calculations, in the form of numerical data (e.g., impact strength of 2.5 kJ / m at -80℃). 2 At 25℃, it is 5.0 kJ / m 2 ); variation curves (such as temperature-impact strength curve, impact rate-elongation at break curve, stress-strain curve), are not limited in this regard.

[0095] The aforementioned extreme testing environment can be configured by the user inputting extreme environment parameters into the molecular simulation software within the electronic device, ensuring that the extreme testing environment matches actual service conditions. In other words, the above testing process can be implemented within the molecular simulation software, which will not be described in detail here.

[0096] In this embodiment, a fully branched polybutadiene model with a main chain and multiple side chains is constructed. The polybutadiene model is used to initiate the polymerization of styrene monomers to grow the double bond sites of polystyrene chains, thereby initiating the polymerization of styrene to generate PB-PS crosslinked molecular chains (i.e., crosslinked molecular chains of polybutadiene and polystyrene). These crosslinked molecular chains are then mixed with multiple pure polystyrene (PS) molecular chains to construct a chemical model that closely resembles real HIPS. This model can realistically reproduce the crosslinking process of PB-PS, ensuring that the molecular structure of the final high-impact polystyrene chemical model is consistent with the molecular structure of actual HIPS, thus avoiding performance simulation distortion caused by model simplification. Subsequently, the molecular chain spatial structure of the HIPS chemical model was optimized based on molecular dynamics simulations. This not only effectively corrected unrealistic defects in the molecular chain spatial structure of the HIPS chemical model, such as molecular chain overlap and spatial conflict, making the molecular chain arrangement more closely resemble the real multiphase structure of HIPS, but also ensured that the HIPS chemical model met the preset physical properties of HIPS materials through optimization. This provides a foundation for subsequent simulations of mechanical properties under extreme conditions, solving the problem of the disconnect between the HIPS material model and the real material properties in traditional simulations. Finally, the test results were obtained by simulating the changes in mechanical properties under preset extreme test environments based on molecular dynamics principles. This eliminates the need for outsourced testing, freeing us from the adjustment limitations of extreme test environments. This not only reduces testing costs but also avoids deviations caused by environmental interference in traditional testing, improving the accuracy of test results.

[0097] In another embodiment, the electronic device may also be based on, for example... Figure 4 The steps S401-S404 shown are used to construct the polybutadiene model, which are described in detail below:

[0098] S401, Construct a polybutadiene backbone using butadiene as a monomer.

[0099] In one embodiment, polybutadiene and the main chain have been explained in S101 above. In this embodiment, the method of constructing the polybutadiene main chain using butadiene as a monomer will not be described again.

[0100] As a specific example, an electronic device can use butadiene as a monomer and simultaneously employ a first polymerization method that polymerizes by connecting carbon atoms 1 and 2, and a second polymerization method that polymerizes by connecting carbon atoms 1 and 4, to generate a polybutadiene backbone with a first preset degree of polymerization.

[0101] In one embodiment, in the structure of the butadiene monomer In the polybutadiene structure, carbon atoms are numbered from left to right: Carbon atom 1 (C1): the first carbon in the left double bond (CH2=); Carbon atom 2 (C2): the second carbon in the left double bond (=CH-); Carbon atom 4 (C4): the fourth carbon in the right double bond (-CH2=). These three carbon atoms are the reaction sites during butadiene polymerization, and their connection method usually directly determines the structure of the polybutadiene backbone.

[0102] In the first polymerization method, during the polymerization reaction of butadiene monomers, the double bond (C1=C2) between carbon atom 1 (C1) and the adjacent carbon atom 2 (C2) is opened, and it simultaneously connects to the corresponding site of another butadiene monomer, forming a structural unit of -CH2-CH=CH-CH2- (where the double bond between C2 and C3 is retained). This method is called 1,2-polymerization. In the resulting chain segment, an unconnected hydrogen atom (or substituent) remains on C2, and the main chain and side chain structures are relatively complex.

[0103] The second polymerization method refers to the polymerization of butadiene monomers where the carbon atom at position 1 (C1) and the terminal carbon atom at position 4 (C4) are connected through double bond electron cloud recombination (i.e., after the two double bonds open, C1 and C4 form a single bond, while one double bond remains between C2 and C3), forming a structural unit of -CH4-CH=CH-CH4- (C1 and C4 are directly connected, and the main chain is continuous and linear). This method is called 1,4-polymerization, and the resulting chain segment has a more regular main chain, with the double bonds located on the main chain.

[0104] The polymerization reaction described above refers to the chemical reaction in which multiple monomer molecules of butadiene are linked together by covalent bonds to form a long-chain macromolecule through the two polymerization methods mentioned above. In the polymerization reaction, the double bonds of the monomers open and recombine to form repeating units of the polybutadiene backbone.

[0105] In one embodiment, the first preset degree of polymerization refers to a value pre-set according to the molecular weight requirements (such as chain length and mechanical properties) of the target polybutadiene (e.g., a degree of polymerization of 10, meaning the main chain is composed of one butadiene unit connected in two ways). The degree of polymerization directly determines the main chain length and molecular weight (the higher the degree of polymerization, the longer the main chain).

[0106] The aforementioned first preset aggregation degree can be set according to actual conditions, and there is no limitation thereto. For example, the aforementioned first preset aggregation degree can be 10.

[0107] Furthermore, the polybutadiene backbone refers to the continuous carbon chain formed by the above two polymerization methods, serving as the main structure of the polybutadiene molecule and forming the basis for the subsequent extension of side chains. Because it simultaneously contains repeating units polymerized by both the first and second polymerization methods, the backbone contains both backbone double bonds (from the second polymerization method) and side-chain related structures (from the first polymerization method). This mixed structure affects the elasticity, crosslinking activity, and other properties of polybutadiene.

[0108] It should be noted that in real industrial production, butadiene polymerization is not a single polymerization method, but rather a combination of two methods. Furthermore, when the second polymerization method is dominant, the main chain is more regular, imparting elasticity to the material; the side-chain-related structures introduced by the first polymerization method can enhance chain entanglement and cross-linking activity. Therefore, by simultaneously using both methods, this hybrid structure can be accurately reproduced, avoiding the deviation between the model and the actual material properties caused by a single polymerization method.

[0109] S402, using the second active site of the polybutadiene backbone as a seed to grow primary polybutadiene side chains.

[0110] The second active site is a double bond in the polybutadiene backbone that initiates the polymerization of butadiene monomers to grow primary polybutadiene side chains.

[0111] In one embodiment, the second active site is similar to the first active site, except that the second active site is a double bond position on the polybutadiene backbone.

[0112] Among them, the primary polybutadiene side chain is a polybutadiene branch chain that is directly connected to the main chain and is grown by polymerization of butadiene monomers, starting from the second active site of the polybutadiene main chain (primary means the first-generation side chain that extends directly from the main chain).

[0113] It should be noted that the second active site of the polybutadiene backbone is used as a seed, allowing butadiene monomers to polymerize near that site. The conjugated double bonds of butadiene open and connect to the active double bonds of the backbone via chemical bonds, initiating the formation of side chain segments. As butadiene monomers continue to polymerize at the active site, the segments gradually elongate, eventually branching off from the polybutadiene backbone to grow into primary polybutadiene side chains. Through these steps, a branched structure can be introduced into the polybutadiene backbone, increasing the entanglement ability of the molecular chains and the number of subsequent reaction sites, providing a structural basis for constructing a fully branched polybutadiene model.

[0114] As a specific example, an electronic device can use the second active site of the butadiene backbone as a seed to carry out a polymerization reaction through a first polymerization method and a second polymerization method to generate a primary polybutadiene side chain with a first preset degree of polymerization.

[0115] The first polymerization method, the second polymerization method, the polymerization reaction, and the first preset degree of polymerization have all been explained above and will not be described again.

[0116] It should be noted that the double bonds of the butadiene monomer covalently bond with the second active site on the polybutadiene backbone through a first polymerization method and a second polymerization method, formally initiating side chain growth. Subsequently, the butadiene monomer continues to connect to the end of the side chain through these two polymerization methods, causing the side chain to continuously elongate. Eventually, the side chain will contain structural units corresponding to the first and second polymerization methods, forming a chain segment similar to the polybutadiene backbone structure, possessing both regularity and side group activity. When the number of butadiene units in the side chain reaches a first preset degree of polymerization, the polymerization reaction stops, ultimately generating a primary polybutadiene side chain directly connected to the polybutadiene backbone. Through the design of synergistic use of two polymerization methods and control of the first preset degree of polymerization, not only can the primary polybutadiene side chain inherit the mixed structural characteristics of the polybutadiene backbone, providing a structural basis for subsequent crosslinking reactions and the realization of material toughening properties, but the side chain length can also be precisely controlled, avoiding insufficient branching due to excessively short side chains or chain segment entanglement caused by excessively long side chains.

[0117] S403, using the third active site of the primary polybutadiene side chain as a seed to grow secondary polybutadiene side chains.

[0118] The third active site is the double bond site in the primary polybutadiene side chain that initiates the polymerization of butadiene monomers to grow the secondary polybutadiene side chain.

[0119] In one embodiment, the third active site is similar to the first active site, and the method of generating the secondary polybutadiene side chain is similar to the method of growing the primary polybutadiene side chain, which will not be described in detail.

[0120] For example, an electronic device can use the third active site of the primary polybutadiene side chain as a seed and carry out a polymerization reaction through a first polymerization method and a second polymerization method to generate a secondary polybutadiene side chain with a first preset degree of polymerization.

[0121] It should be noted that, in generating the polybutadiene backbone, the ratio of the number of structural units formed by the first polymerization method to the number of structural units formed by the second polymerization method is 1:N1. In generating the primary polybutadiene side chains, the ratio of the number of structural units formed by the first polymerization method to the number of structural units formed by the second polymerization method is 1:N2. And, in generating the secondary polybutadiene side chains, the ratio of the number of structural units formed by the first polymerization method to the number of structural units formed by the second polymerization method is 1:N3. Wherein, N1, N2, and N3 are all integers greater than 1, and N1 < N2 < N3.

[0122] In one embodiment, the above-mentioned structural unit refers to the basic unit that repeatedly constitutes polybutadiene chain segments (main chain or side chain) formed by butadiene monomers being linked through a specific polymerization method (first polymerization method or second polymerization method).

[0123] The first polymerization method forms a structural unit that is formed by connecting carbon atoms 1 and 2 of the butadiene monomer (structure: -CH2-CH=CH-CH2-, where carbon 2 has a side active site). Due to the presence of side groups, it has high reactivity, which is beneficial for subsequent branching or cross-linking reactions. The second polymerization method forms a structural unit that is formed by connecting carbon atoms 1 and 4 of the butadiene monomer (structure: -CH4-CH=CH-CH4-, where the double bond is located in the polybutadiene backbone). The backbone is more regular and flexible, giving polybutadiene elastic properties.

[0124] In the above ratios, "1" represents the number of structural units corresponding to the first polymerization method, and N, N2, and N3 represent the number of structural units corresponding to the second polymerization method. Generally, the larger the ratio, the higher the proportion of structural units corresponding to the second polymerization method in that chain segment (stronger regularity and flexibility), and the lower the proportion of structural units corresponding to the second polymerization method (fewer side group active sites).

[0125] It should be added that N1 < N2 < N3 indicates that the structural units corresponding to the second polymerization method in the polybutadiene backbone have the lowest proportion (N1 is the smallest). Retaining a relatively larger proportion of structural units corresponding to the first polymerization method can provide sufficient third active sites (side group double bonds) for the growth of primary side chains, ensuring that the branched structure can be extended smoothly.

[0126] Furthermore, in the primary polybutadiene side chain, the proportion of polymerization units corresponding to the second polymerization method is increased (N2 > N1). This can enhance the elasticity of the side chain by increasing the number of structural units corresponding to the second polymerization method while retaining some of the structural units corresponding to the first polymerization method (providing active sites for the secondary side chain), thus balancing the branching activity and basic elasticity.

[0127] Furthermore, since there is no need to grow higher-level side chains in the dibutadiene-level side chains, maximizing the proportion of structural units corresponding to the second polymerization method (N3 is the largest) can enhance the flexibility and elasticity of the overall chain segment and improve the toughening ability of polybutadiene as an elastomer phase in HIPS.

[0128] As an example, an electronic device can use molecular simulation to map butadiene monomers and identify the sites of carbon atoms 1, 2, 3, and 4. Then, using butadiene as the monomer, it simultaneously employs a first polymerization method connecting carbon atoms 1 and 2 and a second polymerization method connecting carbon atoms 1 and 4, controlling the ratio of structural units formed by the two methods to 1:3, generating a polybutadiene backbone with a first preset degree of polymerization of 10. Next, using the side double bonds (second active sites) of the polybutadiene backbone as seeds, it continues polymerization through both methods, controlling the ratio of structural units to 1:5, generating a primary polybutadiene side chain with a first preset degree of polymerization of 10. Finally, using the side double bonds (third active sites) of the primary polybutadiene side chain as seeds, it continues reaction through both polymerization methods, controlling the ratio of structural units to 1:8, generating a secondary polybutadiene side chain with a first preset degree of polymerization of 10, ultimately completing the construction of a fully branched polybutadiene model.

[0129] In this embodiment, by setting N1 < N2 < N3, the ratio of structural units corresponding to the first polymerization method to those corresponding to the second polymerization method in the polybutadiene backbone, primary polybutadiene side chains, and secondary polybutadiene side chains can be precisely controlled, achieving a synergistic effect between the integrity of the branched structure and the optimization of elastic properties. Specifically, N1 in the polybutadiene backbone is the smallest, preserving sufficient side double bonds (secondary active sites) to ensure stable growth of the primary polybutadiene side chains; N2 > N1 in the primary polybutadiene side chains, retaining some structural units corresponding to the first polymerization method (for the growth of secondary polybutadiene side chains) while enhancing basic elasticity, balancing branching continuity and performance support; N3 in the secondary polybutadiene side chains is the largest, eliminating the need for further growth of higher-order side chains, maximizing its regular flexibility advantages, and significantly improving overall elasticity and deformation absorption capacity. By using a gradient design where the proportion of structural units corresponding to the second polymerization method increases with the chain level, polybutadiene can transition in an orderly manner from the initiation of highly active branching in the main chain to the release of highly elastic functions in the secondary polybutadiene side chains. This avoids insufficient branching or lack of elasticity caused by a single proportion, providing a reliable benchmark for the design of HIPS toughening phases.

[0130] S404. The polybutadiene backbone, primary polybutadiene side chain, and secondary polybutadiene side chain are defined as the polybutadiene model.

[0131] In one embodiment, as described in S101 above, the polybutadiene model consists of a complete branched structure composed of a main chain and multiple levels of side chains extending from the main chain. Therefore, the polybutadiene main chain, the primary polybutadiene side chain, and the secondary polybutadiene side chain can be directly defined as the polybutadiene model.

[0132] In this embodiment, a well-defined multi-level branched structure is formed by using the main chain as the base and the side chains to grow hierarchically. This significantly increases the entanglement density between molecular chains, avoiding the brittleness and insufficient elasticity inherent in linear polybutadiene, and laying a structural foundation for imparting excellent toughness and deformation absorption capabilities to the material. Furthermore, by clearly defining the double bonds that initiate side chain polymerization as the second and third active sites, the starting point for the growth of each polybutadiene side chain can be precisely controlled. This avoids structural chaos caused by random polymerization (such as uneven side chain distribution and uncontrollable branching degree), and allows for flexible optimization of the model structure by adjusting the number of active sites or the side chain length, adapting to HIPS with different impact resistance requirements.

[0133] In another embodiment, when generating a high-impact polystyrene material model, the electronic device, based on molecular dynamics simulation principles, optimizes the spatial structure of the molecular chains by simulating the following environment within a simulation container. The optimization process can be as follows: Figure 5 The steps S501-S507 shown are described in detail below:

[0134] S501. Simulate the first constant temperature and volume environment, perform relaxation calculations for the first preset time on the high-impact polystyrene chemical model, and obtain the first simulation model.

[0135] The temperature in the first constant temperature and volume environment is the first preset temperature; relaxation calculation refers to the calculation process that brings a non-equilibrium molecular system to a thermodynamic equilibrium state.

[0136] In one embodiment, the aforementioned first isothermal and isochoric environment refers to a virtual environment pre-set in the molecular dynamics simulation where the temperature and volume remain constant. This corresponds to the NVT (Number of particles, Volume, Temperature) ensemble in thermodynamics, where N is the number of molecules, V is the volume, and T is the temperature. The isothermal aspect is maintained by a temperature control algorithm (e.g., Berendsen thermostat), while the isochoric aspect fixes the volume of the simulation container (to prevent system expansion or contraction), providing a stable environmental boundary for relaxation calculations.

[0137] Among them, the simulation container refers to the "virtual boundary" used to limit the spatial range of the research system (such as HIPS molecular chains and atomic sets). In essence, it is a three-dimensional spatial region defined in molecular simulation software, not a real physical container. Its core function is to provide a controllable spatial environment and computational boundary for the simulation.

[0138] The aforementioned first preset duration refers to the pre-set relaxation calculation duration (unit: ps or ns, such as 500 ps), the length of which must meet the requirement of the non-equilibrium system fully adjusting to the equilibrium state. Too short a duration may cause the system to fail to reach equilibrium, while too long a duration will increase the computational cost.

[0139] Relaxation calculation, as defined, refers to the process of using molecular dynamics simulation algorithms (such as solving Newton's equations of motion) to adjust the spatial structure of a non-equilibrium molecular system (such as the HIPS chemical model) through the thermal motion (vibration, rotation, and segment slip) of molecular chains, ultimately stabilizing the total energy (potential energy + kinetic energy) of the system and achieving statistical equilibrium in molecular motion. Its core function is to eliminate non-physical defects in the initial model (such as atomic overlap and local stress concentration) so that the molecular arrangement conforms to a thermodynamically stable state.

[0140] The aforementioned first simulation model refers to the HIPS model obtained after a first preset time relaxation calculation under a first isothermal and constant-volume environment. Its characteristic is that the spatial structure of the molecular chain reaches a preliminary thermodynamic equilibrium (energy convergence and density stability), which can be used as the basic model for subsequent higher-precision simulations (such as extreme environment performance testing).

[0141] The first preset temperature refers to the temperature value set in the first constant temperature and volume environment (e.g., 800K). The temperature setting directly affects the mobility of molecular chains (the higher the temperature, the more vigorous the chain segment movement and the faster the relaxation rate), and is a key parameter for controlling relaxation efficiency.

[0142] It should be noted that while the HIPS chemical model constructed through the above steps ensures the correct chemical composition and linkage relationship between PB and PS, it may suffer from problems such as excessive crowding of molecular chains (e.g., local overlap between PS chains and PB phases) and excessively high local energies (e.g., excessive repulsive forces between chain segments) due to artificial construction. These defects can lead to inaccurate performance simulation results (e.g., incorrect prediction of density or elasticity). Through relaxation calculations, the molecular chains can move freely under isothermal and isochoric conditions (e.g., PS long chains extend, PB side chains adjust angles), gradually eliminating defects and minimizing the system energy.

[0143] The first preset temperature ensures stable molecular chain motion, preventing slow relaxation due to excessively low temperatures and structural disorder due to excessively high temperatures. Furthermore, the constant-volume, fixed simulation container avoids volume changes interfering with molecular packing (e.g., density calculations), making the equilibrium process more controllable. The combination of these two factors efficiently propels the system towards thermodynamic equilibrium.

[0144] S502. Under constant temperature conditions, the pressure in the constant temperature environment is adjusted to perform relaxation calculations on the first simulation model for a first preset time, thereby obtaining a second simulation model that is consistent with the preset true density of the high-impact polystyrene material.

[0145] The temperature in the constant temperature environment is the first preset temperature.

[0146] In one embodiment, the aforementioned isothermal environment refers to a virtual environment in which the temperature is kept constant during the simulation process by a temperature control algorithm. Its temperature value is a first preset temperature (consistent with the temperature in the aforementioned first isothermal and constant-volume environment), ensuring that the system is only affected by pressure regulation and avoiding temperature fluctuations from interfering with density calibration. The core purpose is to provide stable thermodynamic conditions for the relationship between pressure and density.

[0147] Adjusting the pressure in a constant-temperature environment refers to adjusting the pressure value (unit: bar) of the system under constant-temperature conditions using a pressure control algorithm for molecular simulation (such as the Parrinello-Rahman algorithm). The purpose is to drive the adjustment of the system volume through pressure changes: when the pressure increases, the volume of the simulation container shrinks, the molecular chains pack more tightly, and the density increases; when the pressure decreases, the volume expands and the density decreases, ultimately bringing the model density closer to the preset real density.

[0148] The preset true density of high-impact polystyrene (HIPS) material refers to the actual density value of HIPS material obtained through experimental measurement (typically 1.02–1.05 g / cm³). 3 This value is the core benchmark for judging the physical authenticity of a simulation model. It can be considered that only when the density of the simulation model is consistent with this value (the deviation is usually required to be <5%) can the simulation results of subsequent mechanical properties (such as rigidity and impact resistance) be guaranteed to match the real material.

[0149] The second simulation model refers to the HIPS material model obtained after pressure adjustment under constant temperature and relaxation calculation for a first preset time. Its core feature is that the density is completely consistent with the preset true density, and the molecular chains reach a new thermodynamic equilibrium (energy convergence and volume stability) under the target pressure.

[0150] It should be noted that the first simulation model is the HIPS equilibrium model obtained through the relaxation calculations described above. Its molecular chains have eliminated initial non-physical defects (such as atomic overlap and excessively high local energies). However, due to the fixed volume in the NVT environment, the model density may deviate from the experimental density of real HIPS (e.g., only 1.00 g / cm³). 3 It is 1.04–1.06 g / cm³ lower than the true value. 3 Further calibration is required through pressure regulation. The above steps, through isothermal and pressure regulation (corresponding to the thermodynamic NPT ensemble, where particle number N, pressure P, and temperature T are constant), enable the system to autonomously adapt to pressure through volume changes, thereby adjusting its density and upgrading from constant volume equilibrium to precise density matching under constant pressure.

[0151] As an example, the system pressure can be gradually adjusted using a pressure control algorithm (e.g., with an initial pressure of 1 bar, the density can be 1.00 g / cm³). 3 It can increase the pressure to 5 bar, causing the volume to shrink and the density to increase to 1.05 g / cm³. 3Simultaneously monitor density changes; when the density reaches the preset true density, maintain the pressure and continue to relax for a first preset time to ensure that the molecular chains adapt to the new packing state (such as the stable spatial arrangement of PS chains and PB phases), and avoid volume rebound due to chain segment movement after the density reaches the target.

[0152] S503. Simulate multiple annealing environments and reduce the first preset temperature to obtain the third simulation model.

[0153] In this simulation, the simulated temperature of the annealing environment is lower than that of the previous simulation.

[0154] Simulated multi-annealing environments refer to virtual environments constructed in molecular dynamics simulations through multiple rounds of successive cooling and isothermal relaxation. Each round of annealing corresponds to a thermodynamic environment at a fixed temperature (usually an isothermal-barrier NPT ensemble to ensure system volume / density stability). It is repeatedly emphasized that the annealing process is carried out in multiple stages, rather than a single cooling; the core of annealing is to allow sufficient time for the molecular chains to adjust their spatial structure through slow cooling and adequate relaxation, avoiding localized false energy equilibrium (such as chain segment freezing or residual stress) caused by rapid cooling.

[0155] In this step, the first preset temperature can be considered as the starting temperature of annealing.

[0156] The third simulation model refers to the final HIPS model obtained after multiple annealing treatments. Its molecular chain structure reaches stable thermodynamic equilibrium at the target low temperature (e.g., 100K), and it exhibits no residual stress, energy convergence, and density matching the low-temperature physical properties of real HIPS. Compared with the first and second simulation models, the third simulation model is specifically adapted to extreme low-temperature environments and can be directly used for subsequent simulations of low-temperature mechanical properties (e.g., cryogenic shock resistance).

[0157] The simulated annealing environment temperature in this simulation refers to a fixed temperature set in a certain round of multiple annealing (such as 500K in the second round). It is the target temperature of the system during this round of annealing, and it should be lower than the previous annealing temperature to ensure that cooling is achieved in each round of annealing.

[0158] In another embodiment, the simulated temperature of each simulated annealing environment can be preset, and the simulated temperature of two adjacent annealing environments can be less than or equal to the preset temperature difference to avoid falling into a local energy false balance (such as chain segment freezing, residual stress) due to rapid cooling. The preset temperature difference can be set according to the actual situation and is not limited thereto.

[0159] As an example, the above-mentioned multiple annealing environment can be performed in 5 annealing cycles, with a temperature change gradient of 7 and a time of 100 ps in each annealing cycle.

[0160] The simulation temperature of the annealing environment in the previous simulation is relative to the simulation temperature of the annealing environment in the current simulation, which will not be explained in detail.

[0161] It should be noted that although the second simulation model obtained from the above steps matches the density of real HIPS, it is only in a high-temperature equilibrium state. If it is directly placed in a low-temperature environment, the molecular chains will freeze rapidly due to the sudden reduction in thermal motion, and will be unable to autonomously adjust their spatial arrangement (e.g., PS segments will remain loosely entangled at room temperature, rather than neatly packed at low temperatures), forming a false equilibrium structure. This structure will lead to distortion in subsequent low-temperature mechanical property simulations (e.g., misjudging impact resistance because the degree of chain segment freezing does not match the actual low temperature).

[0162] Based on this, a smooth structural transition can be achieved through a multi-stage gradient cooling annealing environment, ensuring that the molecular chain can fully adapt to the new temperature at each step. The resulting third simulation model has a chain segment arrangement and motion state that are completely consistent with the state of real HIPS at low temperatures.

[0163] S504. Simulate a second constant temperature and volume environment, perform relaxation calculations for a second preset time on the third simulation model, and obtain the fourth simulation model.

[0164] In this second constant temperature and volume environment, the second preset temperature is lower than the first preset temperature, and the second preset duration is longer than the first preset duration.

[0165] In one embodiment, the second constant temperature and volume environment is similar to the first constant temperature and volume environment. However, unlike the first constant temperature and volume environment, the temperature in the second constant temperature and volume environment is fixed at a second preset temperature (a lower temperature), and the volume is fixed at a specific value of the simulated container (which can match the equilibrium volume of the third simulation model at that temperature, or it can be the same as the volume in the first constant temperature and volume environment). By controlling the temperature and volume boundary conditions, a stable space and temperature reference can be provided for relaxation at low temperatures.

[0166] The aforementioned second preset duration refers to the duration of relaxation calculations performed in the second isothermal and isochoric environment (e.g., 500 ps), and is explicitly longer than the first preset duration. It should be noted that, due to the significant slowdown in molecular chain thermal motion at low temperatures (second preset temperature < first preset temperature), the rate at which chain segments adjust their spatial structure decreases, requiring a longer time to eliminate residual stress and reach stable equilibrium.

[0167] The fourth simulation model refers to the final HIPS model obtained after relaxation for a second preset time under the second isothermal and volumetric environment. It should be noted that under the isothermal conditions of the second preset temperature (low temperature), the spatial arrangement of molecular chains and the system energy (potential energy + kinetic energy) both reach a long-term stable thermodynamic equilibrium state (energy fluctuation < 0.5%), and there are no local structural defects (such as excessive crowding or loosening of chain segments). It can be directly used for subsequent mechanical property testing in extreme low-temperature environments (such as impact strength and tensile modulus calculation).

[0168] The second preset temperature refers to a fixed temperature (e.g., 300K) set in the second constant temperature and volume environment, and its value is less than the first preset temperature.

[0169] It should be noted that after multiple annealing treatments, the third simulation model has reached a preliminary low-temperature equilibrium during the gradual cooling process from the first preset temperature. However, due to the constant pressure regulation (volume changes with temperature) during the annealing process, there may be slight structural fluctuations (such as local chain segments not being completely stable). Therefore, it needs to be further optimized under the second constant temperature and volume conditions.

[0170] However, the second isothermal and isochoric environment eliminates volume fluctuations by fixing the volume, allowing the molecular chains to focus on adjusting segment angles and eliminating local stresses within a constant space, thus preventing structural stability from being disturbed by volume changes. Furthermore, at the second preset temperature (low temperature), the thermal motion of the HIPS molecular chains (such as PB side chain rotation and PS segment creep) is significantly slowed down. Therefore, segment adjustments can be completed over a longer second preset time, allowing sufficient time for the molecular chains at low temperatures to adjust and ensure a transition from the initial equilibrium after annealing to a deep equilibrium without energy fluctuations (e.g., the potential energy curve changes from slight oscillations to complete flatness).

[0171] S505. Obtain the structural parameters corresponding to the structural indices of the fourth simulation model.

[0172] The aforementioned structural indices refer to the dimensions / categories used to describe the microstructural characteristics of the fourth simulation model. They reflect the spatial arrangement, interactions, and aggregation state of HIPS molecular chains and are the core dimensions for judging the rationality of the model's structure. For HIPS (PB branched phase + PS phase), its structural indices include, but are limited to: molecular chain packing characteristics (such as average inter-chain spacing and packing density); intra-chain structure (such as average bond length, bond angle, and dihedral angle distribution of PB / PS chains); phase interface structure (such as the interface thickness and atomic distribution between the PB and PS phases); chain segment motion-related characteristics (such as the rotational degrees of freedom of PB side chains and the extension of the PS main chain); density; and glass transition temperature.

[0173] Among them, structural parameters refer to the quantified values / data corresponding to structural indicators. They are specific parameters that transform abstract structural features into calculable and comparable parameters, and are used to directly verify the consistency between the model structure and the real HIPS.

[0174] For example, when the structural index is the density of molecular chain packing, the corresponding structural parameters can be model density, the first peak position of RDF (reflecting the shortest average spacing between chains), and the height of the first peak of RDF (reflecting the probability of atomic distribution at that spacing; the higher the value, the more concentrated the packing). And, when the structural index is the chain segment motion characteristics, the corresponding structural parameters can be the saturation value of MSD (mean square displacement) (reflecting the total amplitude of chain segment motion) and the slope of the MSD curve (reflecting the chain segment motion rate).

[0175] Specifically, the structural indicators and parameters can be referred to the above. Figure 2 and Figure 3 The example is illustrated in the text.

[0176] It should be noted that the structural parameters need to be extracted from the molecular dynamics trajectory files of the fourth simulation model (such as .xyz, .trr, .dcd formats, which record the dynamic data such as coordinates and energies of all atoms during the simulation). These parameters can be obtained through the post-processing modules of software such as Materials Studio, LAMMPS, and GROMACS. This will not be explained in detail here.

[0177] S506. If the structural parameters meet the preset physical properties, then the fourth simulation model will be determined as the high-impact polystyrene material model.

[0178] In one embodiment, the aforementioned preset physical properties refer to indicators that are pre-set based on experimental data or authoritative literature reports of real high-impact polystyrene (HIPS) materials and can reflect the physical nature of HIPS. They are the standard for judging whether the simulation model (such as the fourth simulation model) is close to the real material.

[0179] The indicators corresponding to the aforementioned preset physical characteristics can be the same as the structural indicators in step S506 above.

[0180] As an example, the aforementioned preset physical properties can correspond to indicators such as density and glass transition temperature. Density, in particular, is a static indicator reflecting the tightness of molecular chain packing. It's necessary to distinguish between preset values ​​for normal temperatures and target low temperatures. For instance, the preset experimental density of HIPS at room temperature could be 1.02–1.05 g / cm³. 3 The preset experimental density values ​​for HIPS at low temperatures are 1.04–1.06 g / cm³. 3 .

[0181] Glass transition temperature can reflect the dynamic index of abrupt change in chain segment mobility. HIPS is a multiphase material, and the Tg values ​​of the PS phase and PB phase need to be preset separately. For example, the preset experimental Tg value of the PS phase (rigid phase) can be 100 to 110℃; the preset experimental Tg value of the PB phase (elastic phase) can be -90 to -80℃.

[0182] In one embodiment, the electronic device can extract the density structural parameters and Tg-related structural parameters of the fourth simulation model, and calculate the deviation from the experimental values ​​of preset physical properties. If all deviations are within a preset reasonable range, the fourth simulation model can be determined to meet the preset physical properties, and thus, the fourth simulation model can be identified as the HIPS material model. Otherwise, if any deviation is not within a preset reasonable range, the fourth simulation model can be determined to not meet the preset physical properties.

[0183] In another embodiment, determining whether structural parameters meet preset physical characteristics can also refer to the above. Figure 2 and Figure 3 The example illustrates this. Specifically, taking MSD and RDF as structural parameters, it's possible to determine whether the structural parameters meet preset physical properties by judging whether the molecular chain structure has reached a relaxed state. For example, if the molecular chain structure is determined to be in a relaxed state, the structural parameters are determined to meet the preset physical properties; otherwise, if the molecular chain structure is determined not to be in a relaxed state, the structural parameters are determined not to meet the preset physical properties.

[0184] In the fourth simulation model, the relaxed state is the state in which the spatial arrangement and motion of the molecular chains reach thermodynamic equilibrium, with no residual stress and a stable structure. MSD and RDF are the parameters for judging this state, and their results usually directly correspond to key structural parameters.

[0185] Typically, RDF can reflect the distribution pattern of atoms between chains. To achieve a relaxed state, the RDF curve must satisfy the following:

[0186] The curve shows no significant fluctuations, and the peak positions and heights of the first peak (shortest inter-chain interaction distance) and the second peak (nearest neighbor distance) are stable (corresponding to no drift in the RDF peak position / height). The position of the first peak is consistent with the low-temperature inter-chain spacing of real HIPS, indicating that the inter-chain packing is neither overcrowded nor loose, and has reached equilibrium. If the RDF curve fluctuates greatly or the peak position shifts, it indicates that the inter-chain packing is not loose (such as localized aggregation due to annealing residue).

[0187] Furthermore, MSD can reflect the mobility of chain segments. To achieve a relaxed state, the MSD curve must satisfy the following:

[0188] The curve flattens out (slope approaches 0) in the later part of the second preset time period, corresponding to a stable MSD saturation value for the structural parameter. This indicates that the chain segment motion has entered the equilibrium stage from the adjustment stage, with no additional stress release causing changes in motion amplitude. At low temperatures, the MSD saturation value is much lower than at room temperature, corresponding to the low-temperature chain segment motion amplitude meeting the standard, consistent with the characteristics of restricted chain segment motion in real HIPS at low temperatures. If the MSD curve continues to rise (without saturation), it indicates that the chain segment is still adjusting and has not reached a relaxed state.

[0189] In this embodiment, the method for determining whether the structural parameters meet the preset physical characteristics is not limited.

[0190] S507. If the structural parameters do not meet the preset physical characteristics, adjust the environmental parameters in the simulation environment and repeat the optimization process.

[0191] Based on the explanation of step S507 above, if the structural parameters do not meet the preset physical characteristics, it can be considered that the structure of the fourth simulation model deviates from the real HIPS, and therefore cannot be used as a model for subsequent testing. Based on this, the electronic device can adjust the environmental parameters in the simulation environment and repeat steps S501-S507 until the structural parameters meet the preset physical characteristics.

[0192] Among these, environmental parameters can be considered as simulation conditions that can affect the molecular chain structure and motion (and thus the structure of the fourth simulation model). Electronic devices can be adjusted directionally based on specific performance issues, as detailed below:

[0193] To address density deviations, if the density is too low (overly loose packing), the electronic device can increase the environmental pressure during the NPT relaxation phase (such as during the construction of the second simulation model). This compresses the volume of the simulation container, forcing the molecular chains to pack more tightly and increasing the density to the preset range. If the density is too high (over-packing), the environmental pressure can be reduced, allowing for moderate volume expansion to alleviate inter-chain crowding and lower the density to a reasonable value.

[0194] To address Tg deviations or abnormal chain segment movement, if the PB phase Tg is too high (insufficient chain segment movement), the low-temperature range can be widened during multiple annealing stages, extending the low-temperature relaxation time to promote sufficient adjustment of the PB chain segments at lower temperatures, thus reducing Tg to the preset range. If the PS phase Tg is too low (overly active chain segments), the initial temperature can be increased during the NVT relaxation stage (such as the first or second isothermal-volume environment), allowing the PS chain segments to achieve more complete rigid stacking at higher temperatures, thereby raising Tg to the preset range.

[0195] Furthermore, if the structure is not fully balanced, and the structural parameters fluctuate greatly (such as density fluctuating greatly or the MSD curve not being saturated), it indicates that the molecular chain has not reached a stable equilibrium, and the relaxation time of each stage can be extended.

[0196] In this embodiment, the method of adjusting the environmental parameters in the simulated environment is not limited.

[0197] In this embodiment, a step-by-step optimization process is employed: first, isothermal and isochoric relaxation calculations are used to eliminate initial non-physical defects, resulting in a first simulation model; second, isothermal and pressure-regulated density calibration is used to match a preset real density, resulting in a second simulation model; third, gradient annealing in a simulated annealing environment is used to smoothly transition to low temperatures, resulting in a third simulation model; and fourth, isothermal and isochoric deep equilibration is used for long-term relaxation calculations at low temperatures, resulting in a fourth simulation model. This process, combined with a closed-loop mechanism of structural parameter extraction, preset physical property verification, and iterative optimization by adjusting environmental parameters if these are not met, not only achieves the transition of the HIPS chemical model from chemical rationality to thermodynamic equilibrium, ensuring that the molecular chain spatial structure conforms to the microscopic state of real materials, but also eliminates performance deviations between the model and real HIPS by benchmarking structural parameters against preset physical properties. Ultimately, the final HIPS material model can be made consistent with real HIPS in both chemical structure and physical properties.

[0198] It should be noted that in molecular dynamics simulations and mechanical property testing of HIPS materials, HIPS is often used in extreme scenarios such as cold chain transportation (-40℃ to -80℃ cryogenics) and high-temperature processing (180℃ to 220℃). Therefore, the need for accurate simulation of its mechanical properties (such as low-temperature impact resistance and high-temperature creep resistance) under extreme environments is increasingly urgent. However, if the mechanical properties of the constructed HIPS chemical model are directly simulated under extreme testing environments (such as cryogenics, high temperature and high pressure), the fundamental validity of the HIPS chemical model cannot be verified, which can easily lead to difficulty in locating the root cause of performance anomalies and reduce the accuracy of the test results.

[0199] Therefore, in order to provide accurate test results, electronic devices can be configured according to, for example... Figure 6 The steps S601-S602 shown generate the test results. Details are as follows:

[0200] S601. Simulate the mechanical property variation of a high-impact polystyrene material model under a preset normal test environment to obtain the target test results.

[0201] In one embodiment, the aforementioned preset normal testing environment refers to a pre-defined typical environment for HIPS's routine service and standard testing, simulating the daily use conditions of HIPS in the real world. The core parameters must conform to industry standards (such as ISO and ASTM environmental requirements for HIPS mechanical testing). That is, the environmental parameters of the normal testing environment are input into the molecular simulation software to test the HIPS material model and obtain the target test results.

[0202] Specifically, the temperature in the normal testing environment can be room temperature (298K / 25℃), and the pressure can be atmospheric pressure (standard atmospheric pressure).

[0203] The aforementioned target test results refer to the quantitative mechanical data and variation curves output from mechanical performance simulations under normal testing conditions. These data are the core basis for verifying the effectiveness of the model's normal performance. For example, the target test results may include, but are not limited to, the following information:

[0204] Tensile properties: elastic modulus 2.5–3.0 GPa, yield strength 25–30 MPa, elongation at break 15–20%; impact resistance: impact strength of simply supported beam 20–25 kJ / m. 2 The corresponding change curves include: stress-strain curves, impact energy absorption curves, etc.

[0205] As an example, taking the stress-strain curve as the target test result, refer to... Figure 7 , Figure 7 This is a HIPS stress-strain curve diagram in a B control method provided in an embodiment of this application. Figure 7 This paper presents the stress-strain curves of the HIPS material model in different spatial directions (X, Y, Z) under molecular dynamics simulations, to illustrate the anisotropic characteristics of its mechanical properties (i.e., the mechanical properties of the material differ in different directions). The horizontal axis represents strain (dimensionless, reflecting the degree of material deformation); the vertical axis represents stress (unit: GPa, reflecting the strength of the force the material withstands).

[0206] Typically, in the X-curve (curve along the X direction), the stress initially rises rapidly to a peak value (approximately 0.035 GPa), then gradually decreases, reflecting the material's progression from an elastic / yielding stage to a softening / fracture stage under tension in the X direction, with stress decreasing as deformation increases. In the Y-curve (curve along the Y direction), the peak stress is relatively low (approximately 0.025 GPa), and after rising, it quickly enters a phase of gradual decline, reflecting relatively weak tensile strength in the Y direction and poor stress retention after deformation. In the Z-curve (curve along the Z direction), the peak stress is the highest (close to 0.04 GPa), and the subsequent decline is more gradual, indicating stronger tensile strength in the Z direction and slower stress decay during deformation.

[0207] It should be noted that HIPS is a blend of polystyrene (PS, the rigid phase) and polybutadiene (PB, the rubber toughening phase). The anisotropy of the curves originates from the differences in the orientation and packing of molecular chains in three-dimensional space in the simulation model, which intuitively reflects the distribution characteristics of HIPS' strength and toughness in different directions, and can provide a basis for subsequent analysis of its actual service behavior (such as the influence of the direction of force on performance).

[0208] The electronic device can use the Forcite calculation module and COMPASS Ⅲ (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies Ⅲ) force field to apply a fixed stress to the high-impact polystyrene material model, calculate the strain corresponding to the specific stress, and obtain the stress-strain curve mentioned above.

[0209] S602. If the target test result is consistent with the standard test result under normal test conditions, then simulate the mechanical property change law of the high-impact polystyrene material model under the preset extreme test environment to obtain the test result.

[0210] In one embodiment, the electronic device can calculate the values ​​corresponding to key HIPS mechanical indicators under normal conditions, such as elastic modulus, yield strength, and impact strength, and their deviations from the experimental standard values ​​of actual HIPS under normal conditions. If the deviation is less than or equal to a preset allowable deviation, the target test result is determined to be consistent with the standard test result. Otherwise, if the deviation is greater than a preset operating deviation, the target test result is determined to be inconsistent with the standard test result.

[0211] For performance curves such as stress-strain and impact energy-time, if the overall trend of the performance curve is consistent with the experimental curve, then the target test result can be considered consistent with the standard test result. Otherwise, if the overall trend of the performance curve is inconsistent with the experimental curve, then the target test result can be considered inconsistent with the standard test result.

[0212] In one embodiment, the test results are obtained by simulating the mechanical property changes of an impact-resistant polystyrene material model under a preset extreme test environment. This method is similar to the method of obtaining the target test results by simulating the mechanical property changes of a high-impact polystyrene material model under a preset normal test environment, and will not be described in detail here.

[0213] It should be noted that when the target test results differ from the standard test results, the electronic device can adjust its settings according to the following: Figure 5 The example in the steps optimizes the high-impact polystyrene material model, and then performs the above steps S601-S602 again on the optimized high-impact polystyrene material model.

[0214] In this embodiment, the mechanical property changes of a high-impact polystyrene material model under a preset normal testing environment are first simulated to obtain the target test results. The target test results are consistent with the standard test results under the normal testing environment. Then, the mechanical property changes of the high-impact polystyrene material model under a preset extreme testing environment are simulated to obtain the test results. This ensures that the performance changes obtained from subsequent extreme testing environments (such as cryogenic and high-temperature tests) (such as a sharp drop in low-temperature impact resistance and high-temperature modulus decay) are the real effects of the environment on the material, rather than false results caused by defects in the high-impact polystyrene material model, thus guaranteeing the scientific validity and accuracy of the test results under extreme testing environments.

[0215] It should be noted that during the execution of S501-S507 above, if the first preset temperature is lower than the second preset temperature, for example, the first preset temperature is 300K and the second preset temperature is 800K, and the environmental parameters in the other simulation environments remain unchanged, it is easy to cause problems such as loss of structural realism, failure of thermodynamic equilibrium, and collapse of the performance simulation foundation in the final HIPS material model.

[0216] Specifically, HIPS is a multiphase system composed of a rigid polystyrene phase and an elastic polybutadiene phase, with a thermal decomposition temperature of only about 623K to 673K. In the simulation, the temperature is raised to 800K, far exceeding this threshold. At 300K relaxation, the molecular chains should form a well-ordered multiphase packing consistent with room temperature (rigid PS packing, elastic PB entanglement, and a clear phase interface). However, the high temperature of 800K causes the carbon-carbon bonds in the PS main chain and the double bonds in the PB side chains to break, decomposing long chains into short chains or small molecules, disrupting the long-chain entanglement-multiphase dispersion structure. Simultaneously, the PS / PB phase interface collapses due to excessive melting and mixing of the molecular chains, and the PB phase changes from a dispersed granular state to a disordered dissolved state, causing the model to deviate from the true multiphase nature of HIPS. For details, refer to... Figure 8 , Figure 8 This is a simulated HIPS density curve from a high-impact polystyrene testing method provided in another embodiment of this application. Figure 8 As shown, the final model density stabilized at approximately 1.0 g / cm³. 3 This is significantly lower than the 1.02-1.05 g / cm³ of real HIPS. 3 This visually demonstrates the problem of insufficient density caused by the inability of molecular chains to pack tightly and the collapse of the multiphase structure after high-temperature damage.

[0217] Furthermore, after relaxation at 300K, the molecular chains, initially in a well-ordered, room-temperature packing state, become fragmented and highly reactive after being disrupted by the high temperature of 800K. The initial annealing cycle duration (100 ps) and the relatively small temperature gradient are insufficient to support the chain segments in reforming a stable structure. When cooling from 800K to 300K, the molecular chains, due to intense motion at high temperatures, cannot be neatly packed in a short time, freezing into a disordered state of fragmented entanglement, localized overcrowding / voids, and accompanied by significant residual stress. The subsequent 500 ps NVT relaxation at 300K fails to eliminate these defects, resulting in a model density deviating from the true density. Moreover, due to the slow release of residual stress, the density continues to fluctuate, failing to reach a stable thermodynamic equilibrium. Specifically, refer to... Figure 9 , Figure 9 This is a simulated HIPS mean square displacement curve from another embodiment of this application, illustrating a high-impact polystyrene testing method. Figure 9 As shown, curve 1 continues to grow linearly over time, failing to exhibit the growth and stabilization characteristic expected in equilibrium. This proves that the molecular chain is still in a continuous disordered motion / relaxation process, and the microscopic state of the model is severely out of sync with the stable state of real HIPS at room temperature, indicating that thermodynamic equilibrium has failed.

[0218] Furthermore, during mean square displacement verification, the HIPS material model exhibits non-relaxation characteristics due to structural defects, failing to reflect the segmental motion characteristics of the PS phase rigid motion and PB phase elastic creep in real HIPS at 300K; based on this, referring to Figure 10 , Figure 10 This is a HIPS stress-strain curve diagram from another embodiment of the high-impact polystyrene testing method provided in this application. Figure 10 As shown, the stress-strain curves in the X, Y, and Z directions will fluctuate drastically and irregularly, even showing negative values, completely lacking the clear mechanical stages of elasticity, yielding, and fracture that a real HIPS should exhibit. Therefore, it can be considered that mechanical property calculations based on such structural failure and non-equilibrium models will result in test results that deviate significantly from those of real HIPS, rendering them worthless for engineering reference.

[0219] Figure 11 This is a schematic diagram of the structure of an electronic device provided in one embodiment of this application. Figure 11 As shown, the electronic device 1100 of this embodiment includes: a processor 1110, a memory 1120, and a computer program 1130 stored in the memory 1120 and executable by the processor 1110, such as a program for a high-impact polystyrene testing method. When the processor 1110 executes the computer program 1130, it implements the steps in the various embodiments of the high-impact polystyrene testing methods described above, for example... Figure 1S101 to S105 are shown. Alternatively, the processor 1110 executes the steps in the various embodiments described above when executing the computer program 1130.

[0220] For example, computer program 1130 can be divided into one or more modules, one or more modules are stored in memory 1120 and executed by processor 1110 to implement the high-impact polystyrene testing method provided in this application embodiment. One or more modules can be a series of computer program instruction segments capable of performing specific functions, which describe the execution process of computer program 1130 in electronic device 1100. For example, computer program 1130 can implement the high-impact polystyrene testing method provided in this application embodiment.

[0221] Electronic device 1100 may include, but is not limited to, processor 1110 and memory 1120. Those skilled in the art will understand that... Figure 11 This is merely an example of electronic device 1100 and does not constitute a limitation on electronic device 1100. It may include more or fewer components than shown, or combine certain components, or different components. For example, electronic device may also include input / output devices, network access devices, buses, etc.

[0222] The processor 1110 may be a central processing unit, or it may be other general-purpose processors, digital signal processors, application-specific integrated circuits, off-the-shelf programmable gate arrays or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The general-purpose processor may be a microprocessor or any conventional processor, etc.

[0223] The memory 1120 can be an internal storage unit of the electronic device 1100, such as a hard disk or memory of the electronic device 1100. The memory 1120 can also be an external storage device of the electronic device 1100, such as a plug-in hard disk, smart memory card, flash memory card, etc. equipped on the electronic device 1100. Furthermore, the memory 1120 can include both internal storage units and external storage devices of the electronic device 1100.

[0224] This application provides a computer-readable storage medium, including a memory, a processor, and a computer program stored in the memory and executable on the processor. When the processor executes the computer program, it implements the high-impact polystyrene testing method as described in the above embodiments.

[0225] This application provides a computer program product that, when run on an electronic device, causes the electronic device to execute the high-impact polystyrene testing methods described in the various embodiments above.

[0226] In this application, "at least one" means one or more, and "more than one" means two or more. "At least one of the following" or similar expressions refer to any combination of these items, including any combination of single or multiple items. For example, at least one of a, b, or c can mean: a, b, c, ab, ac, bc, or abc, where a, b, and c can be single or multiple.

[0227] It should be understood that in the various embodiments of this application, the order of the above-mentioned processes does not imply the order of execution. The execution order of each process should be determined by its function and internal logic, and should not constitute any limitation on the implementation process of the embodiments of this application.

[0228] The above are merely specific embodiments of this application, but the scope of protection of this application is not limited thereto. Any variations or substitutions that can be easily conceived by those skilled in the art within the scope of the technology disclosed in this application should be included within the scope of protection of this application. Therefore, the scope of protection of this application should be determined by the scope of the claims.

Claims

1. A test method for high-impact polystyrene, characterized in that, The method includes: A fully branched polybutadiene model was constructed using butadiene as the monomer; the polybutadiene model consists of a main chain and multiple levels of side chains extending from the main chain, forming a complete branched structure. Using the first active site in the polybutadiene model as a seed, styrene monomer polymerization is initiated to obtain a cross-linked phase molecular chain of polybutadiene and polystyrene; the first active site is the double bond site in the polybutadiene model that initiates the polymerization of styrene monomer to grow the polystyrene chain; The cross-linked phase molecular chains were mixed with multiple pure polystyrene molecular chains to construct a high-impact polystyrene chemical model. The molecular chain spatial structure of the high-impact polystyrene chemical model is optimized based on the principle of molecular dynamics simulation to obtain a high-impact polystyrene material model that meets the preset physical properties of the high-impact polystyrene material. The mechanical properties of the high-impact polystyrene material model were simulated under a preset extreme test environment, and the test results were obtained. The molecular chain spatial structure of the high-impact polystyrene chemical model is optimized based on the principle of molecular dynamics simulation to obtain a high-impact polystyrene material model that meets the preset physical properties of the high-impact polystyrene material, including: Based on the aforementioned molecular dynamics simulation principle, the molecular chain spatial structure is optimized by simulating the following environment in a simulation container. The optimization process includes: A first simulation model is obtained by performing a relaxation calculation for a first preset time on the high-impact polystyrene chemical model under a simulated first constant temperature and volume environment. The temperature in the first constant temperature and volume environment is the first preset temperature. The relaxation calculation refers to the calculation process that brings the non-equilibrium molecular system to a thermodynamic equilibrium state through calculation. Under constant temperature conditions, the pressure in the constant temperature environment is adjusted to perform relaxation calculations on the first simulation model for the first preset duration to obtain a second simulation model that is consistent with the preset true density of the high-impact polystyrene material; the temperature in the constant temperature environment is the first preset temperature. The simulation environment is simulated multiple times, and the first preset temperature is reduced to obtain a third simulation model; the simulation temperature of the annealing environment in the current simulation is lower than the simulation temperature of the annealing environment in the previous simulation. A second constant temperature and volume environment is simulated, and a relaxation calculation for a second preset duration is performed on the third simulation model to obtain a fourth simulation model; the second preset temperature in the second constant temperature and volume environment is lower than the first preset temperature, and the second preset duration is longer than the first preset duration; Obtain the structural parameters corresponding to the structural indices of the fourth simulation model; If the structural parameters satisfy the preset physical properties, then the fourth simulation model is determined as the high-impact polystyrene material model; If the structural parameters do not meet the preset physical characteristics, the environmental parameters in the simulation environment are adjusted, and the optimization process is repeated.

2. The method according to claim 1, characterized in that, The construction of a fully branched polybutadiene model using butadiene as a monomer includes: A polybutadiene backbone was constructed using the butadiene as a monomer; Primary polybutadiene side chains are grown using the second active site of the polybutadiene backbone as a seed; the second active site is a double bond site in the polybutadiene backbone that initiates the polymerization of butadiene monomers to grow the primary polybutadiene side chains. Secondary polybutadiene side chains are grown using the third active site of the primary polybutadiene side chain as a seed; the third active site is the double bond site in the primary polybutadiene side chain that initiates the polymerization of the butadiene monomer to grow the secondary polybutadiene side chain. The polybutadiene backbone, the primary polybutadiene side chain, and the secondary polybutadiene side chain are defined as the polybutadiene model.

3. The method according to claim 2, characterized in that, The construction of a fully branched polybutadiene model using butadiene as a monomer includes: Using the butadiene as a monomer, a polymerization reaction is carried out simultaneously using a first polymerization method that polymerizes by connecting carbon atoms 1 and 2, and a second polymerization method that polymerizes by connecting carbon atoms 1 and 4, to generate the polybutadiene main chain with a first preset degree of polymerization. Using the second active site of the butadiene main chain as a seed, the polymerization reaction is carried out through the first polymerization method and the second polymerization method to generate the primary polybutadiene side chain with the first preset degree of polymerization. Using the third active site of the primary polybutadiene side chain as a seed, a polymerization reaction is carried out through the first polymerization method and the second polymerization method to generate the secondary polybutadiene side chain with the first preset degree of polymerization.

4. The method according to claim 3, characterized in that, When generating the polybutadiene backbone, the ratio of the number of structural units formed by the first polymerization method to the number of structural units formed by the second polymerization method is 1:N1; When generating the primary polybutadiene side chain, the ratio of the number of structural units formed by the first polymerization method to the number of structural units formed by the second polymerization method is 1:N2. When generating the secondary polybutadiene side chain, the ratio of the number of structural units formed by the first polymerization method to the number of structural units formed by the second polymerization method is 1:N3; Where N1, N2, and N3 are all integers greater than 1, and N1 < N2 < N3.

5. The method according to claim 1, characterized in that, The step of mixing the cross-linked phase molecular chains with multiple pure polystyrene molecular chains to construct a high-impact polystyrene chemical model includes: The first preset quantity of pure polystyrene molecular chains with a second preset degree of polymerization, and the second preset quantity of pure polystyrene molecular chains with a third preset degree of polymerization, are mixed with the crosslinked phase molecular chains to obtain the high-impact polystyrene chemical model.

6. The method according to claim 5, characterized in that, The first preset quantity is less than the second preset quantity, and the second preset aggregation degree is less than the third preset aggregation degree.

7. The method according to any one of claims 1-6, characterized in that, The simulation examines the mechanical property changes of the high-impact polystyrene material model under a preset extreme test environment, yielding test results including: The mechanical properties of the high-impact polystyrene material model were simulated under a preset normal test environment to obtain the target test results; If the target test result is consistent with the standard test result under normal test conditions, then the mechanical property change law of the high-impact polystyrene material model under the preset extreme test environment is simulated to obtain the test result.

8. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that, When the processor executes the computer program, it implements the method as described in any one of claims 1 to 7.

9. A computer program product, characterized in that, When the computer program product is run on an electronic device, the electronic device executes the method as described in any one of claims 1 to 7.

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