Method and system for simulating and predicting bonding performance of polymer and metal material based on molecular dynamics, electronic equipment and storage medium

Abstract

The invention discloses a method and system for simulating and predicting the bonding performance of a polymer and a metal material based on molecular dynamics, electronic equipment and a storage medium. The method comprises the following steps: S1, constructing a metal material model, and constructing a polymer model of an LCP molecular chain and modified resin; s2, carrying out annealing treatment on the polymer model, and constructing a metal material-LCP / modified resin system model by utilizing the metal material model and the polymer model; s3, selecting a proper force field for the constructed metal material-LCP / modified resin system model, and performing energy minimization optimization; s4, carrying out molecular dynamics simulation calculation on the optimized model; and S5, analyzing the interface binding energy of the model obtained by calculation. According to the method, proper modified resin can be effectively pre-screened, the application cost is remarkably reduced, experimental resources are saved, and the research and development period is shortened.

Description

Technical Field

[0001] The present invention belongs to the technical field of bonding performance testing, and relates to a performance simulation method, and in particular to a method, system, electronic device and storage medium for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation. Background Art

[0002] With the rapid development of 5G technology, the application demand for high frequency and high speed has put forward higher requirements on the transmission loss of materials, which has accelerated the development trend of high frequency application technology. At the same time, the expansion and enhancement of application product functions, such as photography, Bluetooth, Wi-Fi, 5G Internet access, fingerprint recognition and wireless charging devices, more and more functions need to be integrated together, making the design of high-speed and high-frequency substrate materials responsible for signal transmission functions, that is, flexible copper clad laminates, tend to be high-precision and high-density, and the demand for flexible copper clad laminates will also increase day by day.

[0003] Flexible copper clad laminate (FCCL) is a polymer composite substrate covered with single-layer or multi-layer wiring. At present, the medium and high frequency FCCL widely used in the industry is mainly polyimide (PI) flexible copper clad laminate (PI-FCCL), but the dielectric constant of PI is relatively high (≥3.4), which cannot meet the requirements of 5G high-frequency communication for dielectric dielectric properties (dielectric constant <3.0). At the same time, PI has strong water absorption, which will further damage its dielectric properties. In addition, the coefficient of thermal expansion (CTE) of PI (≥70ppm / K) is higher than that of copper foil (22ppm / K), which leads to the PI layer in the copper clad laminate being prone to wrinkling, breaking, delamination, etc. in an environment of alternating hot and cold use. Even modified polyimide (MPI) flexible copper clad laminate (MPI-FCCL) cannot completely overcome these problems and performs insufficiently in 5G communication applications.

[0004] Liquid crystal polymer (LCP for short) has high heat resistance, low water absorption, low dielectric loss, and high dimensional stability. In recent years, it has received widespread attention in high-frequency circuit substrates or circuits for high-speed transmission lines, and is considered to be an ideal material for 5G high-frequency signal transmission. Compared with traditional PI film, liquid crystal polymer (LCP) has many advantages as a copper clad laminate substrate. First, LCP has excellent dielectric properties, and its dielectric constant and dielectric loss are low, which makes LCP-FCCL have lower signal loss during high-frequency signal transmission, and is particularly suitable for high-frequency application scenarios such as 5G communication. Secondly, LCP exhibits excellent thermal stability and dimensional stability, and has a small thermal expansion coefficient, which helps to improve the reliability of electronic products. In addition, LCP also has excellent chemical resistance and moisture resistance, and can maintain stable performance in harsh environments. Finally, LCP has a low density, which helps to achieve lightweight design of electronic products. These advantages make LCP-FCCL have broad application prospects in high-end electronic products.

[0005] At present, there are two main ways to prepare LCP-FCCL: the first is to use a coating method to directly coat the LCP resin on the copper foil; the second is to make the LCP resin into a film and then attach it to the copper foil by pressing. As one of the main methods for producing LCP-FCCL, the coating method has some significant technical limitations. First, it is difficult to ensure the uniformity of the coating during the coating process, which may lead to uneven thickness of the LCP layer and affect the electrical properties and mechanical strength of the product. In addition, the parameters of the coating process (such as coating speed, temperature, drying time, etc.) need to be precisely controlled, which not only increases the complexity of the production process, but also may affect the yield rate of the product. The advantage of the pressing method is that the thickness of the film can be precisely controlled, and the bonding of LCP and copper foil can be optimized by adjusting the temperature and pressure of the pressing. However, there are certain differences between LCP and copper foil, and improving the bonding between the two is an important research topic.

[0006] At present, researchers are compounding LCP resin with other organic and inorganic modifiers to improve the bonding between LCP resin and copper foil. Patent CN114479419B compounds hydrocarbon resin, modified bismaleimide resin, modified polyphenylene ether resin, etc. with LCP to improve the bonding between LCP and copper foil. Japanese Patent Publication No. 09-286903 discloses a liquid crystal polyester resin composition, which is composed of (A) liquid crystal polyester and (B) oxazolyl-containing polymer, and is used for LCP copper clad laminates. Japanese Patent Publication No. 2000-290512 discloses a polymer alloy, which is composed of 97.1-99.0% by weight of a thermoplastic polymer that can form an optically anisotropic molten phase, and 1.0-2.9% by weight of an amorphous polymer (based on the total amount of the polymer). Japanese Patent Publication No. 2004-175995 discloses a composition of LCP, which is a film made by blending a liquid crystal polymer with at least one thermoplastic resin selected from polyethersulfone, polyetherimide, polyamideimide, polyetheretherketone, polyarylate and polyphenylene sulfide. In order to screen out a suitable resin to modify LCP to achieve a better adhesion effect, it usually takes researchers several weeks or even longer. In addition, if the existing resins cannot meet the requirements, researchers need to synthesize the resins themselves, which will consume a lot of time and energy of researchers.

[0007] Improving the bonding strength between LCP and copper foil by blending is essentially to improve the molecular chain movement of LCP to enhance the interfacial reaction between LCP and copper foil. In recent years, molecular dynamics simulation (MD) has unique advantages in simulating the interaction between polymers and metals. It can accurately describe the interface structure and dynamic behavior at the atomic scale, reveal the molecular arrangement, chemical bond formation and interaction mechanism at the interface, and predict interface properties such as binding energy and adhesion strength, and support simulation studies under different temperature and pressure conditions. These characteristics make it a powerful tool for studying the interfacial behavior of polymer-metal materials.

[0008] In view of this, there is an urgent need to design a new method to study the interface behavior of polymer-metal materials in order to overcome at least some of the above-mentioned defects of existing research methods. Summary of the invention

[0009] The present invention provides a method, system, electronic device and storage medium for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation, which can effectively pre-screen suitable modified resins, significantly reduce application costs, save experimental resources and shorten the research and development cycle.

[0010] To solve the above technical problems, according to one aspect of the present invention, the following technical solution is adopted: a method for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation, the method comprising: step S1, constructing a metal material model, and constructing a polymer model of LCP molecular chain and modified resin; step S2, after annealing the polymer model, using the metal material model and the polymer model to construct a metal material-LCP / modified resin system model; step S3, selecting a force field for the constructed metal material-LCP / modified resin system model and performing energy minimization optimization; step S4, performing molecular dynamics simulation calculation on the optimized model; step S5, analyzing the interface binding energy of the calculated model.

[0011] As an embodiment of the present invention, in step S1, a metal material model is constructed using a metal single substance structure in a database; an LCP molecular chain is constructed according to the actual ratio of two synthetic monomers of the LCP resin, and a polymer model of the modified resin is constructed according to the set mass ratio and quantity ratio of the modified resin to the LCP; the two synthetic monomers of the LCP resin include parahydroxybenzoic acid HBA and parahydroxynaphthoic acid HNA; in step S2, the polymer model is annealed according to thermodynamic and kinetic effects to obtain a more stable polymer model; the metal material model and the polymer model are assembled to obtain a metal material-LCP / modified resin system model.

[0012] As an embodiment of the present invention, in step S3, a suitable force field is selected for the constructed metal material-LCP / modified resin system model to determine the interaction force between the system molecules, including bond length, bond angle, dihedral angle and non-bonded interaction, to ensure that the interface binding energy is accurately simulated and calculated; in step S3, the system energy is minimized to obtain the lowest energy configuration of the system to ensure the stability and accuracy of the simulation results; in step S4, the equilibrium state of the metal material-LCP / modified resin system is simulated and calculated to obtain the energy of the single metal system, the energy of the single polymer system and the energy of the composite system; in step S5, the interface binding energy is calculated by the energy difference.

[0013] As an embodiment of the present invention, the method further includes: step S6, based on the result of the binding energy, screening out modified resins that can be used to improve the bonding strength of LCP; step S7, melt-blending LCP and the screened modified resin to form an LCP / modified resin blend; hot-pressing the LCP / modified resin blend and the metal material; step S8, obtaining the bonding strength of the interface between the LCP / modified resin blend and the metal material through a peeling experiment; step S9, performing a correlation analysis between the calculation result of step S4 and the actual peeling strength of step S8 to determine the feasibility of the simulation method.

[0014] As an embodiment of the present invention, in step S1, a model of a polymer containing an LCP molecular chain and a modified resin is constructed by software for constructing an initial structure for molecular dynamics simulation, and the box is exported as a pdb file; in step S2, the file is imported into the molecular dynamics software for annealing simulation calculation, the annealing temperature is 300-600K, and the number of cycles is 10 times; in step S3, the energy minimization process is simulated using GROMACS software, using the OPLS-AA force field, using the steep algorithm, the energy minimization convergence standard is 100, and the maximum number of steps is 50,000.

[0015] In step S4, molecular dynamics simulation is simulated using GROMACS software; the Ewald method is used to treat long-range Coulomb interactions, the cutoff radius of Coulomb interactions is 1.0 angstroms, the cutoff radius of van der Waals interactions is 1.0 angstroms, and a V-rescale temperature controller is used; the molecular dynamics simulation is simulated for 100ns at a step size of 1fs; in step S7, the LCP resin and the modified resin are extruded and granulated by a twin-screw extruder in a mass ratio of 100:5, and then blown into a film, and the obtained film is hot-pressed and composited with copper foil at high temperature.

[0016] As an embodiment of the present invention, the LCP includes at least one of Celanese A950, Vicryst R830, and Vicryst R840; the LCP molecule is obtained by copolymerization of p-hydroxybenzoic acid HBA and p-hydroxynaphthoic acid HNA, and the mass ratio of HBA to HNA is 6-8:2-4.

[0017] The modified resin has a chemical structure similar to that of LCP, and contains benzene rings, naphthalene rings and ester characteristic functional groups; the modified resin includes at least one of polyethylene terephthalate (PET), polybutylene terephthalate (PBT), polyethylene naphthalate (PEN), polybutylene naphthalate (PBN) and polyhexamethylene naphthalate (PHN); the molecular chain length of the LCP is 20, and the molecular chain length of the modified resin is 5-10; in the polymer box, the number ratio of the LCP molecular chain to the modified resin molecular chain is 5:1, and the mass ratio of the LCP molecular chain to the modified resin molecular chain is 100:4.5-100:5.4.

[0018] According to another aspect of the present invention, the following technical scheme is adopted: a system for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation, the system comprising: a metal material model construction module for constructing a metal material model; a polymer model construction module for constructing a polymer model of an LCP molecular chain and a modified resin; a system model construction module for constructing a metal material-LCP / modified resin system model using the metal material model and the polymer model after annealing the polymer model; an energy minimization optimization module for selecting a force field for the constructed metal material-LCP / modified resin system model and performing energy minimization optimization; a molecular dynamics simulation calculation module for performing molecular dynamics simulation calculation on the model optimized by the energy minimization optimization module; and an interface binding energy analysis module for analyzing the interface binding energy of the model calculated by the molecular dynamics simulation calculation module.

[0019] As an embodiment of the present invention, the metal material model construction module uses the metal single substance structure in the database to construct the metal material model; the polymer model construction module constructs the LCP molecular chain according to the actual ratio of the two synthetic monomers of the LCP resin, and constructs the polymer model of the modified resin according to the set mass ratio and quantity ratio of the modified resin and the LCP; the two synthetic monomers of the LCP resin include parahydroxybenzoic acid HBA and parahydroxynaphthoic acid HNA; the system model construction module anneals the polymer model according to the thermodynamic and kinetic effects to obtain a more stable polymer model; the metal material model and the polymer model are assembled to obtain a metal material-LCP / modified resin system model.

[0020] The energy minimization optimization module selects a suitable force field for the constructed metal material-LCP / modified resin system model to determine the interaction force between the system molecules, including bond length, bond angle, dihedral angle and non-bonded interaction, to ensure that the interface binding energy is accurately simulated and calculated; the energy minimization optimization module minimizes the system energy to obtain the lowest energy configuration of the system to ensure the stability and accuracy of the simulation results; the molecular dynamics simulation calculation module simulates and calculates the equilibrium state of the metal material-LCP / modified resin system to obtain the energy of the single metal system, the energy of the single polymer system and the energy of the composite system; the interface binding energy analysis module calculates the interface binding energy through the energy difference.

[0021] The beneficial effects of the present invention are as follows: the method, system, electronic device and storage medium for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation proposed in the present invention, starting from the perspective of LCP formula modification, adopts molecular dynamics simulation method to construct and evaluate the interface binding energy between LCP modified with different structures of polyester and copper foil. Compared with the traditional experimental trial formula, this method can effectively pre-screen suitable modified resins, significantly reduce application costs, save experimental resources, and shorten the research and development cycle. At the same time, this study provides an important theoretical basis for the molecular structure design and optimization of modified LCP resins. BRIEF DESCRIPTION OF THE DRAWINGS

[0022] Figure 1 The flowchart is a method for simulating and predicting the bonding performance between polymer and metal materials in one embodiment of the present invention.

[0023] Figure 2 Schematic diagram of data distribution of total system energy, copper energy, and polymer energy in one embodiment of the present invention.

[0024] Figure 3 Schematic diagram of data distribution of interface binding energy in one embodiment of the present invention.

[0025] Figure 4 FIG. 4 is a schematic diagram of peel strength in one embodiment of the present invention.

[0026] Figure 5 Schematic diagram comparing the binding energies of polynaphthyl ester, polyphenyl ester and modified LCP to copper foil in one embodiment of the present invention.

[0027] Figure 6 It is a schematic diagram of the composition of a system for simulating and predicting the bonding performance of polymers and metal materials in one embodiment of the present invention.

[0028] Figure 7 FIG. 4 is a schematic diagram of the composition of an electronic device in one embodiment of the present invention. DETAILED DESCRIPTION

[0029] The preferred embodiments of the present invention are described in detail below with reference to the accompanying drawings.

[0030] In order to further understand the present invention, preferred embodiments of the present invention are described below in conjunction with examples. However, it should be understood that these descriptions are only for further illustrating the features and advantages of the present invention, rather than limiting the claims of the present invention.

[0031] The description in this section is only for several typical embodiments, and the present invention is not limited to the scope of the embodiments. The same or similar prior art means and some technical features in the embodiments are mutually replaced within the scope of the present invention.

[0032] Unless otherwise indicated, implied from the context, or customary in the prior art, all parts and percentages in this application are based on weight, and the test and characterization methods used are all current as of the filing date of this application. Where applicable, the contents of any patent, patent application or publication referred to in this application are fully incorporated herein by reference, and their equivalent patent families are also incorporated by reference, especially the definitions of synthesis techniques, product and processing designs, polymers, comonomers, initiators or catalysts disclosed in these documents in the art. If the definition of a specific term disclosed in the prior art is inconsistent with any definition provided in this application, the definition of the term provided in this application shall prevail.

[0033] The numerical ranges in this application are approximate values, so unless otherwise specified, they may include values ​​outside the range. Numerical ranges include all values ​​from the lower limit to the upper limit increased by 1 unit, provided that there is an interval of at least 2 units between any lower value and any higher value. For example, if the recorded component, physical or other properties (such as molecular weight, melt index, etc.) are 100 to 1000, it means that all single values ​​are clearly listed, such as 100, 101, 102, etc., and all sub-ranges, such as 100 to 166, 155 to 170, 198 to 200, etc. For a range containing a value less than 1 or containing a fraction greater than 1 (such as 1.1, 1.5, etc.), 1 unit is appropriately regarded as 0.0001, 0.001, 0.01 or 0.1. For a range containing a single digit less than 10 (such as 1 to 5), 1 unit is usually regarded as 0.1. These are only specific examples of what is intended to be expressed, and all possible combinations of values ​​between the lowest and highest values ​​listed are considered to be clearly recorded in this application. It should also be noted that the terms "first", "second", etc. in this article do not limit the order of precedence, but are only used to distinguish substances with different structures.

[0034] When used with respect to chemical compounds, unless expressly specified otherwise, the singular includes all isomeric forms and vice versa (e.g., "hexane" includes all isomers of hexane, individually or collectively). In addition, nouns using "a," "an," or "the" also include their plural forms unless expressly specified otherwise.

[0035] The terms "comprising", "including", "having" and their derivatives do not exclude the presence of any other components, steps or processes, and are irrelevant to whether these other components, steps or processes are disclosed in this application. To eliminate any doubt, unless explicitly stated, all compositions using the terms "comprising", "including", or "having" in this application may include any additional additives, adjuvants or compounds. On the contrary, except for those necessary for operating performance, the term "essentially consisting of..." excludes any other components, steps or processes from the scope of any description of the term below. The term "consisting of..." does not include any components, steps or processes that are not specifically described or listed. Unless explicitly stated, the term "or" refers to the listed individual members or any combination thereof.

[0036] The description of the steps in each embodiment in the specification is only for the convenience of explanation, and the implementation of the present application is not limited by the order of the steps. The "connection" in the specification includes both direct connection and indirect connection.

[0037] The present invention discloses a method for predicting the bonding performance of polymer and metal material based on molecular dynamics simulation, the method comprising:

[0038] [Step S1] Construct a metal material model, and construct a polymer model of the LCP molecular chain and the modified resin.

[0039] In one embodiment of the present invention, in step S1, a metal material model can be constructed using a metal single substance structure in a database; an LCP molecular chain can be constructed according to the actual ratio of two synthetic monomers of the LCP resin, namely, p-hydroxybenzoic acid HBA and p-hydroxynaphthoic acid HNA, and a polymer model of the modified resin can be constructed according to the set mass ratio and quantity ratio of the modified resin to the LCP. The metal material can be copper foil, and of course, it can also be other metal materials (such as aluminum, magnesium, copper, iron, gold and other metal materials).

[0040] In one embodiment, a polymer model containing LCP molecular chains and modified resins can be constructed using software for constructing initial structures for molecular dynamics simulations, including but not limited to Packmol, Amber, Moltemplate, GROMACS, materials studio, etc., and the polymer model (box) can be exported as a pdb file.

[0041] In one embodiment of the present invention, the LCP includes at least one of Celanese A950, Vicryst R830, and Vicryst R840; the LCP molecule is obtained by copolymerization of parahydroxybenzoic acid HBA and parahydroxynaphthoic acid HNA, and the mass ratio of HBA to HNA is 6-8:2-4. The modified resin has a chemical structure similar to that of LCP, and contains benzene rings, naphthalene rings, and ester characteristic functional groups. The modified resin includes at least one of polyethylene terephthalate (PET), polybutylene terephthalate (PBT), polyethylene naphthalate (PEN), polybutylene naphthalate (PBN), and polyhexamethylene naphthalate (PHN). The molecular chain length of the LCP is 20, and the molecular chain length of the modified resin is 5-10; in the polymer box, the number ratio of the LCP molecular chain to the modified resin molecular chain is 5:1, and the mass ratio of the LCP molecular chain to the modified resin molecular chain is 100:4.5-100:5.4.

[0042] [Step S2] After annealing the polymer model, the metal material model and the polymer model are used to construct a metal material-LCP / modified resin system model.

[0043] In one embodiment of the present invention, in step S2, the polymer model can be annealed according to thermodynamic and kinetic effects to obtain a more stable polymer model; the metal material model and the polymer model are assembled to obtain a metal material-LCP / modified resin system model. After annealing, the internal stress inside the polymer molecular chain can be eliminated, making the conformation more stable and the structure closer to the structure in the real state.

[0044] In one embodiment, the file is imported into molecular dynamics software for annealing simulation calculation. The molecular dynamics software includes but is not limited to LAMMPS, GROMACS, Materials Studio, AMBER, Tinker and other software. The annealing temperature is 300-600K and the number of cycles is 10 times (of course, it can also be other times).

[0045] [Step S3] Select a force field for the constructed metal material-LCP / modified resin system model and perform energy minimization optimization.

[0046] In one embodiment of the present invention, in step S3, a suitable force field is selected for the constructed metal material-LCP / modified resin system model to determine the interaction forces between system molecules, including bond length, bond angle, dihedral angle and non-bonded interaction (such as van der Waals force and electrostatic force), to ensure that the interface binding energy is accurately simulated and calculated. In one embodiment, the system energy is minimized to obtain the lowest energy configuration of the system to ensure the stability and accuracy of the simulation results.

[0047] In one embodiment of the present invention, molecular dynamics simulation software may be used for energy minimization optimization, and the molecular dynamics simulation software includes but is not limited to LAMMPS, GROMACS, Materials Studio, Discovery Studio (DS), VASP, AMBER, NAMD, and SIESTA.

[0048] In one use scenario of the present invention, considering that the interactions include multiple types of interactions such as bonding, angle, torsion and non-bonded interactions, an all-atom force field is required to accurately calculate complex systems. Since the all-atom description of OPLS-AA provides higher resolution and more accurate dynamic behavior, the OPLS-AA force field is selected. In one embodiment, the energy minimization process can be simulated using GROMACS software, using the OPLS-AA force field, using the steep algorithm, the energy minimization convergence criterion is 100, and the maximum number of steps is 50,000.

[0049] [Step S4] Perform molecular dynamics simulation calculations on the optimized model.

[0050] In one embodiment of the present invention, in step S4, the equilibrium state of the metal material-LCP / modified resin system is simulated and calculated to obtain the energy of the single metal system, the energy of the single polymer system and the energy of the composite system.

[0051] In one embodiment, molecular dynamics simulation is performed using GROMACS software; the Ewald method is used to treat long-range Coulomb interactions, the cutoff radius of Coulomb interactions is 1.0 angstroms, the cutoff radius of van der Waals interactions is 1.0 angstroms, and a V-rescale thermostat is used; the molecular dynamics simulation is performed for 100 ns at a step size of 1 fs.

[0052] In one embodiment of the present invention, the total energy of the system is obtained by GROMACS software ( E total ),copper( E metal ) and LCP\PEN polymers ( E polymer )’s energy variation with time, such as Figure 2 shown; and then through E binding = E total -( E polymer + E metal ) can get the curve of the interface binding energy changing with simulation time, such as Figure 3 shown.

[0053] [Step S5] Analyze the interface binding energy of the calculated model.

[0054] In one embodiment of the present invention, in step S5, the interface binding energy may be calculated by the energy difference.

[0055] In addition, the method may further include: [Step S6] Based on the binding energy results, a modified resin that can be used to improve the binding force of LCP is screened.

[0056] In one embodiment of the present invention, Figure 3 The binding energy curve of the last 500ps is averaged to obtain the average binding energy, such as Figure 5 The results shown in the figure are as follows; the resin with the highest binding energy strength is selected for subsequent compounding and modification. Of course, the peel strength of all modified resins can be tested to verify the reliability of the algorithm.

[0057] [Step S7] Melt-blending the LCP and the screened modified resin to form an LCP / modified resin blend; and hot-pressing the LCP / modified resin blend to a metal material.

[0058] In one embodiment, LCP resin and modified resin are extruded and granulated by twin-screw extruder in a mass ratio of 100:5, and then blown into film, and the obtained film is hot-pressed and laminated with copper foil at high temperature.

[0059] [Step S8] Obtain the bonding strength of the interface between the LCP / modified resin blend and the metal material through a peeling experiment.

[0060] [Step S9] Perform a correlation analysis between the calculation result of step S4 and the actual peel strength of step S8 to determine the feasibility of the simulation method.

[0061] In one embodiment of the present invention, a correlation analysis is performed between the data of interface binding energy obtained by simulation calculation and the actual peeling strength obtained by experiment, and the average value of the calculated binding energy is compared with the result of the peeling strength obtained by the actual experiment to see whether they are consistent.

[0062] The present invention further discloses a system for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation. Figure 6 This is a schematic diagram of the composition of a system for simulating and predicting the bonding performance of polymer and metal materials in one embodiment of the present invention; please refer to Figure 6 The system includes: a metal material model building module 1, a polymer model building module 2, a system model building module 3, an energy minimization optimization module 4, a molecular dynamics simulation calculation module 5 and an interface binding energy analysis module 6.

[0063] The metal material model building module 1 is used to build a metal material model. In one embodiment of the present invention, the metal material model building module uses the metal single substance structure in the database to build the metal material model.

[0064] The polymer model building module 2 is used to build the polymer model of the LCP molecular chain and the modified resin. In one embodiment of the present invention, the polymer model building module builds the LCP molecular chain according to the actual ratio of the two synthetic monomers of the LCP resin, namely, p-hydroxybenzoic acid HBA and p-hydroxynaphthoic acid HNA, and builds the polymer model of the modified resin according to the set mass ratio and quantity ratio of the modified resin to the LCP.

[0065] The system model building module 3 is used to construct a metal material-LCP / modified resin system model using the metal material model and the polymer model after annealing the polymer model. In one embodiment of the present invention, the system model building module anneals the polymer model according to thermodynamic and kinetic effects to obtain a more stable polymer model; and assembles the metal material model and the polymer model to obtain a metal material-LCP / modified resin system model.

[0066] The energy minimization optimization module 4 is used to select a force field for the constructed metal material-LCP / modified resin system model and perform energy minimization optimization. In one embodiment of the present invention, the energy minimization optimization module 4 selects a suitable force field for the constructed metal material-LCP / modified resin system model to determine the interaction force between system molecules, including bond length, bond angle, dihedral angle and non-bonded interaction, to ensure that the interface binding energy is accurately simulated and calculated; the energy minimization optimization module minimizes the system energy to obtain the lowest energy configuration of the system, to ensure the stability and accuracy of the simulation results.

[0067] The molecular dynamics simulation calculation module 5 is used to perform molecular dynamics simulation calculation on the model optimized by the energy minimization optimization module. In one embodiment of the present invention, the molecular dynamics simulation calculation module 5 simulates and calculates the equilibrium state of the metal material-LCP / modified resin system to obtain the energy of the single metal system, the energy of the single polymer system and the energy of the composite system.

[0068] The interface binding energy analysis module 6 is used to analyze the interface binding energy of the model calculated by the molecular dynamics simulation calculation module. In one embodiment of the present invention, the interface binding energy analysis module 6 calculates the interface binding energy by energy difference.

[0069] In addition, the system may also include: a modified resin screening module and a correlation analysis module. The modified resin screening module is used to screen out modified resins that can be used to improve the binding force of LCP based on the binding energy results; the correlation analysis module is used to perform a correlation analysis between the results calculated by the energy minimization optimization module 4 and the actual peeling strength obtained by the experiment to determine the feasibility of the simulation method.

[0070] Example 1

[0071] Establishment of LCP / PEN blend box: First, use Materials studio software to complete the construction of LCP / PEN polymer blend box. Specifically, use the Build polymers tool in Materials studio to build the PEN monomer model and the HBA and HNA monomer models in LCP, and then build the homopolymer of PEN and the copolymer of LCP, set the LCP chainlength to 20, set the number of LCP molecular chains in the polymer box to 5, and the mass ratio of LCP to PEN to 100:5 (other ratios are also possible), set the PEN chain length to 7, the number of molecular chains to 1, and build the LCP / PEN polymer blend box. Export the obtained polymer box as a pdb file.

[0072] Annealing simulation of polymer box: Use the pdb2gmx command to generate a topology file from the pdb file, define the simulation box and then perform a cyclic annealing simulation with an annealing temperature of 300-600K and 10 cycles to eliminate the internal stress between polymer molecular chains and make the polymer reach a relaxed state. Use the trjconv tool to export the lowest energy conformation to a pdb format file.

[0073] Establishment of the copper-LCP / PEN system model: Open the file in materials studio, use the Buildlayers tool to place the annealed polymer box on top of the copper element to obtain the copper-LCP / PEN system model; export the model as a pdb file.

[0074] System energy minimization optimization: Use the pdb2gmx command to generate a topology file from the pdb file, select the OPLS-AA force field, use the Steepest Descent algorithm for energy minimization, set the convergence standard to 100 kJ / (mol·nm), and the maximum number of steps to 50,000.

[0075] Molecular dynamics simulation: GROMACS software was used to perform molecular dynamics simulation on the copper-LCP / PEN system model after energy minimization. Specifically, the molecular dynamics simulation process used the OPLS-AA force field type. In the NVT simulation, the temperature of the simulation system was controlled by the V-rescale method, and the temperature was set to 568K. The PME method was used for electrostatic interaction, and the van der Waals force was calculated using the Cut-off method. The calculation cutoff value was 0.1nm, the calculation step size was 1fs, and a 10ns molecular dynamics simulation was performed, and the last 500ps of data were taken for subsequent analysis.

[0076] Analysis results: The total energy of the system was obtained by GROMACS ( E total ),copper( E metal ) and LCP\PEN polymers ( E polymer ) of energy, through E binding = E total -( E polymer + E metal ) can get the interface binding energy; Figure 2 and Figure 3 shown.

[0077] Experimental test of peel strength of copper foil and LCP blend: LCP resin and PEN resin were melt blended in a torque rheometer at 295°C at a mass ratio of 100:5, and then the obtained resin was processed into LCP / PEN film. The film was hot-pressed with copper foil at 295°C (simulated temperature 568K) for 10 minutes, and then the peel strength was obtained by peeling test with a peeling speed of 5mm / min and a sample width of 10mm; Figure 4 The simulation results are correlated with the experimental results.

[0078] Example 2

[0079] Establishment of LCP / PBN blend box: First, use Materials studio software to complete the construction of LCP / PBN polymer blend box. Specifically, use the Build polymers tool in Materials studio to build the PBN monomer model and the HBA and HNA monomer models in LCP, and then build the homopolymer of PEN and the copolymer of LCP, set the LCP chainlength to 20, set the number of LCP molecular chains in the polymer box to 5, and the mass ratio of LCP to PEN to 100:5, set the chain length of PBN to 6, the number of molecular chains to 1, and build the LCP / PBN polymer blend box; export the obtained polymer box as a pdb file. The other steps can be consistent with the corresponding steps described in Example 1.

[0080] Example 3

[0081] Establishment of LCP / PHN blend box: First, use Materials studio software to complete the construction of LCP / PHN polymer blend box. Specifically, use the Build polymers tool in Materials studio to build the PHN monomer model and the HBA and HNA monomer models in LCP, and then build the homopolymer of PEN and the copolymer of LCP, set the LCP chainlength to 20, set the number of LCP molecular chains in the polymer box to 5, and the mass ratio of LCP to PEN to 100:5. Set the chain length of PHN to 4 and the number of molecular chains to 1 to build the LCP / PHN polymer blend box. Export the obtained polymer box as a pdb file. The other steps can be consistent with the corresponding steps described in Example 1.

[0082] Example 4

[0083] Establishment of LCP / PET blend box: First, use Materials studio software to complete the construction of LCP / PET polymer blend box. Specifically, use the Build polymers tool in Materials studio to build the PET monomer model and the HBA and HNA monomer models in LCP, and then build the homopolymer of PEN and the copolymer of LCP, set the LCP chainlength to 20, set the number of LCP molecular chains in the polymer box to 5, and the mass ratio of LCP and PEN to 100:5. Set the chain length of PET to 8 and the number of molecular chains to 1 to build the LCP / PET polymer blend box. Export the obtained polymer box as a pdb file. The other steps can be consistent with the corresponding steps described in Example 1.

[0084] Example 5

[0085] Establishment of LCP / PBT blend box: First, use Materials studio software to complete the construction of LCP / PBT polymer blend box. Specifically, use the Build polymers tool in Materials studio to build the PBT monomer model and the HBA and HNA monomer models in LCP, and then build the homopolymer of PEN and the copolymer of LCP, set the LCP chainlength to 20, set the number of LCP molecular chains in the polymer box to 5, and the mass ratio of LCP to PEN to 100:5. Set the chain length of PBT to 5 and the number of molecular chains to 1 to build the LCP / PBT polymer blend box. Export the obtained polymer box as a pdb file. The other steps can be consistent with the steps described in Example 1.

[0086] The present invention provides an evaluation method for the effect of resin-modified LCP on the bonding strength of copper foil by means of molecular dynamics simulation, and provides a new idea for the establishment of LCP modified resin screening. Based on the results of molecular dynamics simulation, the present invention shows that when the interaction energy is negative, it means that the polymer system (LCP / modified resin) and the copper foil attract each other, and vice versa, they repel each other. The larger the absolute value of the interaction energy, the stronger the interaction. Figure 5 It can be seen that the binding energy of polynaphthyl ester modified LCP to copper foil is generally higher than that of polyphenyl ester. This may be because the structure of polynaphthyl ester is closer to LCP and has good compatibility, so the modification effect is better. In addition, the calculation results also found that with the increase of the number of alkyl groups on the main chain of the molecule, the binding force between the modified LCP and the copper foil also increases. This may be because the increase of alkyl chains will improve the mobility of the LCP molecular chain and dilute the concentration of benzene and naphthalene rings in the system, thereby increasing the wettability of LCP on the copper foil surface to improve the binding energy.

[0087] Comparing the simulation results with the peel strength obtained from the experiment, it can be found that the two have a good correlation. A system with high binding energy means that the interaction between the LCP molecular chain and the copper foil surface is stronger, and the peel strength is therefore higher. Compared with traditional experimental trial formulas, the molecular dynamics simulation method can effectively pre-screen suitable modified resins, significantly reduce application costs, save experimental resources, and shorten the R&D cycle. At the same time, this study provides an important theoretical basis for the molecular structure design and optimization of modified LCP resins.

[0088] The present invention also discloses an electronic device, Figure 7 FIG. 1 is a schematic diagram of the composition of an electronic device in an embodiment of the present invention; please refer to FIG. Figure 7At the hardware level, the electronic device includes a memory, a processor and at least one network interface; the processor may be a microprocessor, and the memory may include a memory, such as a random access memory (RAM), or a non-volatile memory, etc. Of course, the electronic device may also be provided with other hardware as required.

[0089] The processor, network interface and memory may be interconnected via an internal bus, which may be an ISA (Industrial Standard Architecture) bus, a PCI (Peripheral Component Interconnect) bus or an EISA (Extended Industrial Standard Architecture) bus, etc. The bus may include an address bus, a data bus, a control bus, etc. The memory is used to store programs (which may include operating system programs and application programs); the program may include program code, which may include computer operation instructions. The memory may include internal memory and non-volatile memory, and provides instructions and data to the processor.

[0090] In one embodiment, the processor can read the corresponding program from the non-volatile memory into the memory and then run it; the processor can execute the program stored in the memory and is specifically used to perform the following operations (such as Figure 1 As shown): [Step S1] construct a metal material model, construct a polymer model of LCP molecular chain and modified resin; [Step S2] after annealing the polymer model, use the metal material model and the polymer model to construct a metal material-LCP / modified resin system model; [Step S3] select a force field for the constructed metal material-LCP / modified resin system model and perform energy minimization optimization; [Step S4] perform molecular dynamics simulation calculation on the optimized model; [Step S5] analyze the interface binding energy of the calculated model.

[0091] The present invention further discloses a storage medium having computer program instructions stored thereon, which, when executed by a processor, implements the following steps of the method of the present invention (eg Figure 1 As shown): [Step S1] construct a metal material model, construct a polymer model of LCP molecular chain and modified resin; [Step S2] after annealing the polymer model, use the metal material model and the polymer model to construct a metal material-LCP / modified resin system model; [Step S3] select a force field for the constructed metal material-LCP / modified resin system model and perform energy minimization optimization; [Step S4] perform molecular dynamics simulation calculation on the optimized model; [Step S5] analyze the interface binding energy of the calculated model.

[0092] In summary, the method, system, electronic device and storage medium for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation proposed in the present invention, starting from the perspective of LCP formula modification, adopts molecular dynamics simulation method to construct and evaluate the interface binding energy between LCP modified with different structures of polyester and copper foil. Compared with the traditional experimental trial formula, this method can effectively pre-screen suitable modified resins, significantly reduce application costs, save experimental resources, and shorten the research and development cycle. At the same time, this study provides an important theoretical basis for the molecular structure design and optimization of modified LCP resins.

[0093] It should be noted that the present application can be implemented in software and / or a combination of software and hardware; for example, it can be implemented using an application-specific integrated circuit (ASIC), a general-purpose computer, or any other similar hardware device. In some embodiments, the software program of the present application can be executed by a processor to implement the above steps or functions. Similarly, the software program of the present application (including related data structures) can be stored in a computer-readable recording medium; for example, a RAM memory, a magnetic or optical drive or a floppy disk and the like. In addition, some steps or functions of the present application can be implemented in hardware; for example, as a circuit that cooperates with a processor to perform various steps or functions.

[0094] The technical features of the above-described embodiments may be arbitrarily combined. To make the description concise, not all possible combinations of the technical features in the above-described embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0095] The description and application of the present invention here are illustrative, and it is not intended to limit the scope of the present invention to the above-mentioned embodiments. The effects or advantages involved in the embodiments may not be embodied in the embodiments due to interference from various factors, and the description of the effects or advantages is not used to limit the embodiments. The deformation and change of the embodiments disclosed here are possible, and the replacement of the embodiments and the various equivalent parts are well known to those of ordinary skill in the art. It should be clear to those skilled in the art that the present invention can be implemented in other forms, structures, arrangements, proportions, and with other components, materials and parts without departing from the spirit or essential features of the present invention. Other deformations and changes can be made to the embodiments disclosed here without departing from the scope and spirit of the present invention.

Claims

1. A method for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation, characterized in that: The method comprises: Step S1, constructing a metal material model, and constructing a polymer model of an LCP molecular chain and a modified resin; Step S2, after annealing the polymer model, constructing a metal material-LCP / modified resin system model using the metal material model and the polymer model; Step S3, selecting a force field for the constructed metal material-LCP / modified resin system model and performing energy minimization optimization; Step S4, performing molecular dynamics simulation calculation on the optimized model; Step S5, analyzing the interface binding energy of the calculated model.

2. The method for predicting the bonding performance of polymer and metal materials based on molecular dynamics simulation according to claim 1, characterized in that: In step S1, a metal material model is constructed using a metal single substance structure in a database; an LCP molecular chain is constructed according to an actual ratio of two synthetic monomers of the LCP resin, and a polymer model of the modified resin is constructed according to a set mass ratio and quantity ratio of the modified resin to the LCP; the two synthetic monomers of the LCP resin include p-hydroxybenzoic acid HBA and p-hydroxynaphthoic acid HNA; In step S2, the polymer model is annealed according to thermodynamic and kinetic effects to obtain a more stable polymer model; the metal material model is assembled with the polymer model to obtain a metal material-LCP / modified resin system model.

3. The method for predicting the bonding performance of polymer and metal materials based on molecular dynamics simulation according to claim 1, characterized in that: In step S3, a suitable force field is selected for the constructed metal material-LCP / modified resin system model to determine the interaction forces between system molecules, including bond length, bond angle, dihedral angle and non-bonded interaction, to ensure that the interface binding energy can be accurately simulated and calculated; Minimize the system energy to obtain the lowest energy configuration of the system to ensure the stability and accuracy of the simulation results; In step S4, the equilibrium state of the metal material-LCP / modified resin system is simulated and calculated to obtain the energy of the single metal system, the energy of the single polymer system and the energy of the composite system; In step S5, the interface binding energy is calculated by the energy difference.

4. The method for predicting the bonding performance of polymer and metal materials based on molecular dynamics simulation according to claim 1, characterized in that: The method further comprises: Step S6, based on the binding energy result, screening out a modified resin that can be used to improve the binding force of LCP; Step S7, melt-blending the LCP and the screened modified resin to form an LCP / modified resin blend; hot-pressing the LCP / modified resin blend and the metal material; Step S8, obtaining the bonding strength of the LCP / modified resin blend and the metal material bonding interface through a peeling experiment; Step S9: Perform correlation analysis between the calculation result of step S4 and the actual peel strength of step S8 to determine the feasibility of the simulation method.

5. The method for predicting the bonding performance of polymer and metal material based on molecular dynamics simulation according to claim 4, characterized in that: In step S1, a polymer model containing LCP molecular chains and modified resin is constructed by software for constructing an initial structure for molecular dynamics simulation, and the polymer model is exported as a pdb file; In step S2, the file is imported into the molecular dynamics software for annealing simulation calculation, the annealing temperature is 300-600K, and the number of cycles is 10; In step S3, the energy minimization process was simulated using GROMACS software, using the OPLS-AA force field, using the steep algorithm, the energy minimization convergence criterion was 100, and the maximum number of steps was 50000; In step S4, molecular dynamics simulation was performed using GROMACS software; the Ewald method was used to treat long-range Coulomb interactions, the cutoff radius of Coulomb interactions was 1.0 Å, the cutoff radius of van der Waals interactions was 1.0 Å, and a V-rescale thermostat was used; the molecular dynamics simulation was performed for 100 ns at a step size of 1 fs; In step S7, the LCP resin and the modified resin are extruded and granulated by a twin-screw according to a mass ratio of 100:5, and then blown into a film, and the obtained film is hot-pressed and laminated with a copper foil at a high temperature.

6. The method for predicting the bonding performance of polymer and metal material based on molecular dynamics simulation according to claim 1, characterized in that: The LCP comprises at least one of Celanese A950, Vicryst R830 and Vicryst R840; the LCP molecule is obtained by copolymerization of p-hydroxybenzoic acid HBA and p-hydroxynaphthoic acid HNA, and the mass ratio of HBA to HNA is 6-8:2-4; the modified resin has a chemical structure similar to that of LCP, and contains characteristic functional groups of benzene ring, naphthalene ring and ester group; The modified resin includes at least one of polyethylene terephthalate PET, polybutylene terephthalate PBT, polyethylene naphthalate PEN, polybutylene naphthalate PBN, and polyhexamethylene naphthalate PHN; The molecular chain length of the LCP is 20, and the molecular chain length of the modified resin is 5-10; in the polymer box, the number ratio of the LCP molecular chain to the modified resin molecular chain is 5:1, and the mass ratio of the LCP molecular chain to the modified resin molecular chain is 100:4.5-100:5.

4.

7. A system for predicting the bonding performance of polymers and metal materials based on molecular dynamics simulation, characterized in that: The system comprises: A metal material model building module, used to build a metal material model; Polymer model building module, used to build polymer models of LCP molecular chains and modified resins; A system model building module, used to build a metal material-LCP / modified resin system model using the metal material model and the polymer model after annealing the polymer model; Energy minimization optimization module, used to select force field and perform energy minimization optimization for the constructed metal material-LCP / modified resin system model; A molecular dynamics simulation calculation module is used to perform molecular dynamics simulation calculation on the model optimized by the energy minimization optimization module; The interface binding energy analysis module is used to analyze the interface binding energy of the model calculated by the molecular dynamics simulation calculation module.

8. The system for predicting the bonding performance of polymer and metal materials based on molecular dynamics simulation according to claim 7, characterized in that: The metal material model building module uses the metal single substance structure in the database to build a metal material model; The polymer model building module builds an LCP molecular chain according to the actual ratio of two synthetic monomers of the LCP resin, and builds a polymer model of the modified resin according to the set mass ratio and quantity ratio of the modified resin to the LCP; the two synthetic monomers of the LCP resin include p-hydroxybenzoic acid HBA and p-hydroxynaphthoic acid HNA; The system model building module performs annealing treatment on the polymer model according to thermodynamic and kinetic effects to obtain a more stable polymer model; assembles the metal material model with the polymer model to obtain a metal material-LCP / modified resin system model; The energy minimization optimization module selects a suitable force field for the constructed metal material-LCP / modified resin system model to determine the interaction force between system molecules, including bond length, bond angle, dihedral angle and non-bonded interaction, to ensure that the interface binding energy is accurately simulated and calculated; the energy minimization optimization module minimizes the system energy to obtain the lowest energy configuration of the system, to ensure the stability and accuracy of the simulation results; The molecular dynamics simulation calculation module simulates and calculates the equilibrium state of the metal material-LCP / modified resin system to obtain the energy of the single metal system, the energy of the single polymer system and the energy of the composite system; The interface binding energy analysis module calculates the interface binding energy through energy difference.

9. 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, the steps of the method according to any one of claims 7 to 8 are implemented.

10. A storage medium having computer program instructions stored thereon, characterized in that: When the computer program instructions are executed by a processor, the steps of the method according to any one of claims 7 to 8 are implemented.

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