Phenolic resin construction method, system, equipment and medium based on all-atom molecular dynamics

Abstract

The invention relates to the technical field of phenolic resin research, and discloses a phenolic resin construction method, system, equipment and medium based on full-atom molecular dynamics, and the method comprises the following steps: establishing a crosslinking box, and putting a phenol monomer and a formaldehyde monomer into the crosslinking box; placing the cross-linking box under an isothermal isobaric system to operate, and mixing the phenol monomer and the formaldehyde monomer; setting a reaction group according to preset reaction sites of the phenol monomer and the formaldehyde monomer; setting force field parameters and numbers according to the target structure; and executing a cross-linking command on the phenol monomer and the formaldehyde monomer in the reaction group to make a cross-linking result meet a preset cross-linking requirement to obtain a generated structure so as to form the novel phenolic resin. The phenolic resin with the high crosslinking degree is obtained through rapid polymerization, the initial conformation of the phenolic resin with the high crosslinking degree is successfully established, the overall structure of the system is isotropic, the crosslinking time is shorter, the crosslinking degree is larger, the isotropy is better, and the implementation method is simpler.

Description

Technical Field

[0001] The present invention relates to the technical field of phenolic resin research, and in particular to a phenolic resin construction method, system, equipment and medium based on all-atom molecular dynamics. Background Art

[0002] Phenolic resin, derived from the polymerization reaction of phenol and formaldehyde, is a commonly used thermosetting resin with a wide range of applications and market value, having undergone over 100 years of development since its invention. Thermosetting materials are often used in adhesives, coatings, and composites. Phenolic resin-based composites are highly favored due to their low cost, excellent mechanical properties, low thermal conductivity, and outstanding ablation resistance and flame retardancy. They are widely used in the automotive, construction, aerospace, and electronics sectors.

[0003] A thermal protection system is a barrier used to protect spacecraft from high heat loads during atmospheric re-entry. It is generally divided into non-ablative and ablative types. Ablative thermal protection systems can withstand higher heat loads through phase change, chemical reaction, and mass loss. Typical ablative thermal protection system materials are composed of carbon or silicon fibers embedded in a phenolic resin matrix. Heat is absorbed by the phenolic resin and removed as the material ablates. During this ablation process, the small molecule gases produced by pyrolysis push the oxidizing thermal shock layer gas away from the spacecraft surface and provide a permeation cooling effect near the surface. In addition, the formation of highly emissive porous amorphous carbon residues can radiate heat and thermally insulate the unaffected thermal protection system materials inside.

[0004] Future space exploration missions will require spacecraft made of more powerful thermal protection materials. These materials should have performance and characteristics that exceed the current technological level. It is expected that phenolic resins will continue to be an important component material in these future space mission applications. Therefore, modeling research on phenolic resins with complex network structures is crucial for improving the performance of future spacecraft anti-ablation materials and developing effective thermal protection system materials. However, due to the relatively simple structure and easy modeling of linear phenolic resins, there is relatively more modeling and research on linear phenolic resins. However, cross-linked phenolic resins are subject to more and more complex topological constraints than linear phenolic resins, and related modeling research is relatively lacking. The algorithm that directly cross-links phenolic rings with formaldehyde may cause self-cross-linking of phenolic rings, thereby producing incorrect topological structures.

[0005] Therefore, there is an urgent need for a new method for constructing phenolic resins so that their conformation can quickly reach equilibrium and conform to the cross-linking properties of the real system, so as to efficiently and accurately obtain phenolic resins with a high degree of cross-linking. Summary of the Invention

[0006] The present invention provides a method, system, equipment and medium for constructing phenolic resin based on all-atom molecular dynamics, which is used to solve the defect that the existing technology cannot efficiently and accurately obtain phenolic resin with a high degree of cross-linking.

[0007] The present invention provides a method for constructing a phenolic resin based on all-atom molecular dynamics, comprising:

[0008] Establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed;

[0009] The cross-linking box containing phenol monomer and formaldehyde monomer was placed in an isothermal–isobaric ensemble (NPT ensemble) to allow the phenol monomer and formaldehyde monomer to mix.

[0010] Setting up reaction groups based on the preset reaction sites of phenol monomer and formaldehyde monomer;

[0011] Set force field parameters and numbers according to the target structure, which includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles;

[0012] Execute a cross-linking command on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking result meets the preset cross-linking requirements to obtain a generated structure to form a new phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

[0013] In one embodiment, said establishing a cross-linking box comprises:

[0014] According to the target structure, set the initial number of monomers in the cross-linking box and the ratio of phenol monomer to formaldehyde monomer;

[0015] Set the size of the crosslinking box according to the preset experimental density.

[0016] In one embodiment, the cross-linking box containing the phenol monomer and the formaldehyde monomer is placed under an isothermal and isobaric ensemble to mix the phenol monomer and the formaldehyde monomer, comprising:

[0017] The cross-linking box containing the phenol monomer and the formaldehyde monomer is placed under an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix until the phenol monomer and the formaldehyde monomer meet a fully mixed condition, wherein the fully mixed condition is that both the density and the pressure in the cross-linking box reach a steady state.

[0018] In one embodiment, the reaction group is set according to the preset reaction sites of the phenol monomer and the formaldehyde monomer, comprising:

[0019] When it is necessary to compare the performance differences of the reactions of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer with the carbon atom of the formaldehyde monomer, the ortho-position carbon atom and the para-position carbon atom of the phenol monomer are first classified, and then the ortho-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, as well as the para-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, are set as different reaction groups respectively;

[0020] When there is no need to compare the performance difference of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer reacting with the carbon atom of the formaldehyde monomer respectively, the ortho-position carbon atom and the para-position carbon atom of the phenol monomer are regarded as one category and set as a reaction group with the carbon atom of the formaldehyde monomer.

[0021] In one embodiment, executing a cross-linking command on the phenol monomer and the formaldehyde monomer in the reaction group so that the cross-linking result meets a preset cross-linking requirement to obtain a generated structure to form a new phenolic resin includes:

[0022] According to the coordinates of the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer in the reaction group, the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the crosslinking parties are obtained;

[0023] According to the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the cross-linking parties, the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties are obtained;

[0024] According to the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the two cross-linking parties, a generated structure that meets the requirements of the new and old bond angle ranges is obtained.

[0025] In one embodiment, the atomic distance requirements of the cross-linked parties include:

[0026] When the distance between the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer in the reaction group is within the preset initial cross-linking radius, and the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer are each other's nearest neighbor atoms, it is determined that the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer meet the cross-linking atomic distance requirement.

[0027] In one embodiment, the cross-linking atomic bonding requirements include:

[0028] Setting the maximum bonding amount of carbon atoms of the phenol monomer to a preset first value;

[0029] Setting the maximum bonding amount of carbon atoms of the formaldehyde monomer to a preset second value;

[0030] When the bonding amount of the carbon atoms of the phenol monomer that meets the cross-linking atomic distance requirement is equal to or greater than a preset first value, it is determined that the carbon atoms of the phenol monomer do not meet the cross-linking atomic bonding amount requirement; when the bonding amount of the carbon atoms of the phenol monomer is less than the preset first value, it is determined that the carbon atoms of the phenol monomer meet the cross-linking atomic bonding amount requirement;

[0031] When the bonding amount of the carbon atoms of the formaldehyde monomer that meets the cross-linking atomic distance requirement is equal to or greater than the preset second value, it is determined that the carbon atoms of the formaldehyde monomer do not meet the cross-linking atomic bonding amount requirement; when the bonding amount of the carbon atoms of the formaldehyde monomer is less than the preset second value, it is determined that the carbon atoms of the formaldehyde monomer meet the cross-linking atomic bonding amount requirement.

[0032] In one embodiment, the new and old bond angle range requirements include:

[0033] When the bond angle between the generated structure obtained by cross-linking the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties and the original structure is within a preset range, it is determined that the generated structure meets the new and old bond angle range requirements;

[0034] When the bond angle between the generated structure obtained by cross-linking the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties and the original structure exceeds the preset range, it is determined that the generated structure does not meet the new and old bond angle range requirements.

[0035] In one embodiment, further comprising:

[0036] According to the force field parameters and numbers set according to the target structure, the generated structure is assigned to the corresponding number, and the corresponding force field parameters are allocated to the generated structure.

[0037] The present invention also provides a phenolic resin construction system based on all-atom molecular dynamics, comprising:

[0038] Establishing a module for: establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed;

[0039] A mixing module is used to: place the cross-linking box after the phenol monomer and the formaldehyde monomer are placed under an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix;

[0040] The first setting module is used to set a reaction group according to the preset reaction sites of the phenol monomer and the formaldehyde monomer;

[0041] The second setting module is used to set force field parameters and numbers according to the target structure, where the target structure includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles;

[0042] The cross-linking module is used to execute cross-linking commands on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking results meet the preset cross-linking requirements to obtain a generated structure as a new type of phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

[0043] The present invention also provides an electronic device comprising a processor and a memory storing a computer program, wherein when the processor executes the computer program, any of the above-mentioned methods for constructing phenolic resin based on all-atom molecular dynamics is implemented.

[0044] The present invention also provides a non-transitory computer-readable storage medium having a computer program stored thereon. When the computer program is executed by a processor, the computer program implements any of the above-mentioned methods for constructing phenolic resin based on all-atom molecular dynamics.

[0045] The present invention also provides a computer program product, which includes a computer program. The computer program can be stored on a non-transitory computer-readable storage medium. When the computer program is executed by a processor, the computer can execute any of the above-mentioned phenolic resin construction methods based on all-atom molecular dynamics.

[0046] The present invention provides a method, system, apparatus, and medium for constructing phenolic resins based on all-atom molecular dynamics. This method, which produces a highly cross-linked phenolic resin through rapid polymerization, successfully establishes the initial conformation of the highly cross-linked phenolic resin, and exhibits isotropic overall structure. Its structural, mechanical, and thermodynamic properties are comparable to experimental results. Compared with existing modeling methods, the present invention achieves shorter cross-linking times, greater cross-linking degrees, improved isotropy, and a simpler implementation method, laying a solid foundation for efficient and accurate research on the structure-property relationships of highly cross-linked phenolic resins. BRIEF DESCRIPTION OF THE DRAWINGS

[0047] In order to more clearly illustrate the technical solutions in the present invention or the prior art, a brief introduction will be given below to the drawings required for use in the embodiments or the description of the prior art. Obviously, the drawings described below are some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying any creative work.

[0048] Figure 1 This is one of the flow diagrams of a method for constructing phenolic resin based on all-atom molecular dynamics provided by the present invention.

[0049] Figure 2 This is the second flow chart of a method for constructing phenolic resin based on all-atom molecular dynamics provided by the present invention.

[0050] Figure 3 The third flow chart of the method for constructing phenolic resin based on all-atom molecular dynamics provided by the present invention.

[0051] Figure 4 This is a schematic structural diagram of a phenolic resin construction system based on all-atom molecular dynamics provided by the present invention.

[0052] Figure 5 This is a schematic structural diagram of the electronic device provided by the present invention. DETAILED DESCRIPTION

[0053] In order to make the purpose, technical solutions and advantages of the present invention clearer, the technical solutions of the present invention will be clearly and completely described below in conjunction with the drawings in the present invention. Obviously, the embodiments described are part of the embodiments of the present invention, not all of the embodiments, and they should not be understood as limitations on the present invention. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without making creative work are within the scope of protection of the present invention. In the description of the present invention, it should be understood that the terms used are only for descriptive purposes and cannot be understood as indicating or implying relative importance.

[0054] The following combination Figure 1-Figure 5 The present invention provides a method, system, device and medium for constructing phenolic resin based on all-atom molecular dynamics.

[0055] Figure 1-Figure 3 Schematic diagram of the process of constructing phenolic resin based on all-atom molecular dynamics provided by the present invention. Figure 1 The present invention provides a method for constructing a phenolic resin based on all-atom molecular dynamics, which may include:

[0056] Step S110: establishing a cross-linking box, and placing phenol monomer and formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer with hydrogen atoms removed, and the formaldehyde monomer is a formaldehyde monomer with oxygen atoms removed;

[0057] Step S120, placing the cross-linking box containing the phenol monomer and the formaldehyde monomer under an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix;

[0058] Step S130: setting a reaction group according to the preset reaction sites of the phenol monomer and the formaldehyde monomer;

[0059] Step S140: setting force field parameters and numbers according to the target structure, where the target structure includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles;

[0060] Step S150: Execute a cross-linking command on the phenol monomer and the formaldehyde monomer in the reaction group, so that the cross-linking result meets the preset cross-linking requirements to obtain a generated structure to form a new phenolic resin, wherein the preset cross-linking requirements include: a requirement for the atomic distance between the two cross-linking atoms, a requirement for the bonding amount of the two cross-linking atoms, and a requirement for the range of the new and old bond angles.

[0061] In one embodiment, step S110 may include:

[0062] According to the target structure, set the initial number of monomers in the cross-linking box and the ratio of phenol monomer to formaldehyde monomer;

[0063] Set the size of the crosslinking box according to the preset experimental density.

[0064] Since new carbon-carbon bonds will be formed after cross-linking, it is necessary to remove the hydrogen atoms of the phenol monomer and the oxygen atoms of the formaldehyde monomer before placing them into the cross-linking box. Then, the initial number of monomers in the cross-linking box can be set according to the phenol / methylene ratio required in the target structure, and then the initial number of monomers in the cross-linking box can be set according to the 0.9 g·cm -3 The experimental density determines the dimensions of the crosslinking box. To ensure sufficient stoichiometric crosslinking between phenol and methylene, a phenol:methylene ratio of 2:3 can be used. If you are interested in studying phenolic resin structures with varying degrees of crosslinking or branching, you can adjust the ratio of the initial monomers in the crosslinking box.

[0065] In one embodiment, step S120 may include:

[0066] The cross-linking box containing phenol monomer and formaldehyde monomer is placed under an isothermal and isobaric ensemble to allow the phenol monomer and formaldehyde monomer to mix until the phenol monomer and formaldehyde monomer meet the sufficient mixing condition, wherein the sufficient mixing condition is that the density and pressure in the cross-linking box reach a steady state. The steady state can be understood as the density and pressure in the cross-linking box fluctuating only within a preset threshold range.

[0067] In step S120, the cross-linking box after the phenol monomer and the formaldehyde monomer are placed (the cross-linking box after the phenol monomer and the formaldehyde monomer are placed can be regarded as a system) is placed in an isothermal and isobaric ensemble of 300.0K and 1.0atm and runs for 100ps (if the atomic weight of the system is large, the time can be appropriately extended) to allow the phenol monomer and the formaldehyde monomer to be fully mixed. The sufficient mixing condition is that the density and pressure of the system are stable and no longer produce large fluctuations.

[0068] In step S120, the cross-linking box containing the phenol and formaldehyde monomers is placed in an isothermal and isobaric ensemble. The system undergoes periodic energy minimization, NPT equilibrium (controlled pressure equilibrium), and relaxation to eliminate undesirable conformations. (The period can be extended as needed, but should not be too close to the bonding period, as this may lead to the emergence of unusual conformations.) The energy minimization parameters can be adjusted based on the actual system requirements; the default settings are generally used.

[0069] In one embodiment, step S130 may include:

[0070] When it is necessary to compare the performance differences of the reactions of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer with the carbon atom of the formaldehyde monomer, the ortho-position carbon atom and the para-position carbon atom of the phenol monomer are first classified, and then the ortho-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, as well as the para-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, are set as different reaction groups respectively;

[0071] When there is no need to compare the performance difference of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer reacting with the carbon atom of the formaldehyde monomer respectively, the ortho-position carbon atom and the para-position carbon atom of the phenol monomer are regarded as one category and set as a reaction group with the carbon atom of the formaldehyde monomer.

[0072] This grouping setting is mainly aimed at the differences in potential sites of cross-linking reactions under different acidity and alkalinity. Users can set reaction groups according to actual conditions to obtain better quality phenolic resin structures.

[0073] In one embodiment, since the cross-linking reaction of phenol involves the formation of chemical bonds between sp2 carbon and sp3 carbon, which will lead to the generation of new types of chemical bonds, bond angles, normal dihedral angles and abnormal dihedral angles, before starting the cross-linking reaction, step S140 can set the corresponding force field parameters and numbers for the newly formed chemical bonds, bond angles, normal dihedral angles and abnormal dihedral angles (i.e., target structures).

[0074] In one embodiment, step S150 may include:

[0075] According to the coordinates of the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer in the reaction group, the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the crosslinking parties are obtained;

[0076] According to the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the cross-linking parties, the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties are obtained;

[0077] According to the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the two cross-linking parties, a generated structure that meets the requirements of the new and old bond angle ranges is obtained.

[0078] In one embodiment, the atomic distance requirements of the cross-linked parties include:

[0079] When the distance between the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer in the reaction group is within the preset initial cross-linking radius, and the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer are each other's nearest neighbor atoms, it is determined that the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer meet the cross-linking atomic distance requirement.

[0080] In one embodiment, the cross-linking atomic bonding requirements include:

[0081] Setting the maximum bonding amount of carbon atoms of the phenol monomer to a preset first value;

[0082] Setting the maximum bonding amount of carbon atoms of the formaldehyde monomer to a preset second value;

[0083] When the bonding amount of the carbon atoms of the phenol monomer that meets the cross-linking atomic distance requirement is equal to or greater than a preset first value, it is determined that the carbon atoms of the phenol monomer do not meet the cross-linking atomic bonding amount requirement; when the bonding amount of the carbon atoms of the phenol monomer is less than the preset first value, it is determined that the carbon atoms of the phenol monomer meet the cross-linking atomic bonding amount requirement;

[0084] When the bonding amount of the carbon atoms of the formaldehyde monomer that meets the cross-linking atomic distance requirement is equal to or greater than the preset second value, it is determined that the carbon atoms of the formaldehyde monomer do not meet the cross-linking atomic bonding amount requirement; when the bonding amount of the carbon atoms of the formaldehyde monomer is less than the preset second value, it is determined that the carbon atoms of the formaldehyde monomer meet the cross-linking atomic bonding amount requirement.

[0085] In one embodiment, the new and old bond angle range requirements include:

[0086] When the bond angle between the generated structure obtained by cross-linking the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties and the original structure is within a preset range, it is determined that the generated structure meets the new and old bond angle range requirements;

[0087] When the bond angle between the generated structure obtained by cross-linking the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties and the original structure exceeds the preset range, it is determined that the generated structure does not meet the new and old bond angle range requirements.

[0088] Specifically, step S150 can execute the cross-linking command with a time step of 0.25fs, which is only effective for the atoms in the reaction group set in step S130, and the remaining ungrouped atoms do not participate in the cross-linking reaction. The cross-linking process first confirms the neighboring atoms of the atoms in the group within the preset initial cross-linking radius according to the atomic coordinates based on the atomic distance requirements of the two cross-linking parties. The preset initial cross-linking radius can be set to 4.0 angstroms. If and only if the two atoms are each other's nearest neighbor atoms, the next step of judgment is entered. The cross-linking atomic distance requirement judgment is performed once every 1000 time steps. After the atoms meet the nearest neighbor relationship, step S150 will determine whether the atoms in the reaction group have reached a saturated bonding state based on the atomic bonding amount requirements of the two cross-linking parties. The maximum carbon-carbon bonding number of the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer can be set to 3 and 2 respectively. If the atomic bonding is not saturated, the next step of judgment is entered based on the new and old bond angle range requirements. If the atomic bonding is already saturated, the next step of judgment is no longer entered. Here, it is also possible to exclude atoms that have reached saturated bonding from the reaction group. This allows the total number of atoms to be bonded in the reaction group to gradually decrease as the cross-linking reaction proceeds, thereby reducing the computational complexity of neighbor atom determination. Step S150 finally determines whether the bond angle between the newly formed chemical bond and the original chemical bond is within a preset range. Since the equilibrium position of the bond angle in this embodiment is 120 degrees, this embodiment sets the preset range to 115-125 degrees, which is beneficial for eliminating the occurrence of abnormal conformations (if the difficulty of cross-linking is desired, the bond angle restriction can be appropriately relaxed, but not excessively). When the phenol monomer and formaldehyde monomer in the reaction group meet the cross-linking atomic distance requirements, the cross-linking atomic bonding requirements, and the new and old bond angle range requirements during the cross-linking reaction, a resulting structure is obtained to form a novel phenolic resin.

[0089] In each preset cross-linking requirement judgment, atoms that do not meet the requirements will not enter the next requirement judgment. When the next cycle of step S120 is started, all atoms in the reaction group will be re-judged to see whether they meet the preset cross-linking requirements, so as to increase the proportion of atoms undergoing cross-linking reaction in the cross-linking box and improve the efficiency of the cross-linking reaction.

[0090] In one embodiment, step S150 can gradually increase the preset initial cross-linking radius to the LJ (Lanner-Jones potential) interaction cutoff radius of the system according to the cycle of the cross-linking reaction, and then perform an additional relaxation to obtain a final balanced high-cross-linking phenolic resin system.

[0091] The highly cross-linked phenolic resin system obtained by the present invention can accurately describe the structure, mechanical and thermodynamic properties of the cross-linked phenolic resin, build a bridge between theory and experiment, and further verify theoretical predictions and explain experimental phenomena at the molecular level.

[0092] In one embodiment, the steps are further included:

[0093] According to the force field parameters and numbers set according to the target structure, the generated structure is assigned to the corresponding number, and the corresponding force field parameters are allocated to the generated structure.

[0094] Assigning the newly generated geometric structure to the corresponding number and allocating force field parameters to it can make the evolution of atoms in the cross-linking process as consistent as possible with the real physical and chemical process.

[0095] The present invention will be described below by taking the cross-linking of 144 phenol monomers and 196 formaldehyde monomers as an example. This example uses the Large-scale Atomic / Molecular Massively Parallel Simulator (LAMMPS) to execute the present invention.

[0096] 1. Remove the hydrogen atoms of the phenol monomer and the oxygen atoms of the formaldehyde monomer for future use.

[0097] 2. First, create a cross-linking box with 2 phenol monomers and 3 formaldehyde monomers, and set the ortho-para carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer as reaction groups.

[0098] 3. The phenol monomer and formaldehyde monomer were replicated 2*2*2 to obtain a cross-linked box containing 16 phenol monomers and 24 formaldehyde monomers. Relaxation was performed under the NPT ensemble to ensure that the phenol monomer and formaldehyde monomer were fully mixed and the density was close to the preset experimental value.

[0099] 4. Execute the cross-linking command until complete.

[0100] 5. If the required force fields are fully set up before crosslinking, there is no need to change them after crosslinking. Otherwise, you will need to check the newly formed chemical bonds and change the force fields before proceeding with further research. In other words, if the force field data and number for the target structure have been set up before crosslinking, there is no need to set them up again. Otherwise, you will need to set the force field data and number based on the target structure.

[0101] 6. The phenol monomer and formaldehyde monomer were replicated again in a 2*2*2 pattern to obtain a cross-linked box containing 144 phenol monomers and 196 formaldehyde monomers. After sufficient relaxation under the NPT ensemble, an isotropic, internally stress-free, highly cross-linked phenolic resin system was obtained.

[0102] The present invention provides a method for constructing phenolic resins based on all-atom molecular dynamics. This method produces a highly cross-linked phenolic resin through rapid polymerization, successfully establishing the initial conformation of the highly cross-linked phenolic resin. The overall structure of the system exhibits isotropy, and the structural, mechanical, and thermodynamic properties are comparable to experimental results. Compared with existing modeling methods, the present invention utilizes a shorter cross-linking time, a higher degree of cross-linking, better isotropy, and a simpler implementation method. This method provides a solid foundation for efficient and accurate research into the structure and property relationships of highly cross-linked phenolic resins.

[0103] The following describes the phenolic resin construction system based on all-atom molecular dynamics provided by the present invention. The phenolic resin construction system based on all-atom molecular dynamics described below and the phenolic resin construction method based on all-atom molecular dynamics described above can be referenced to each other.

[0104] Reference Figure 4 The present invention provides a phenolic resin construction system based on all-atom molecular dynamics, which may include:

[0105] Establishing a module for: establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed;

[0106] A mixing module is used to: place the cross-linking box after the phenol monomer and the formaldehyde monomer are placed under an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix;

[0107] The first setting module is used to set a reaction group according to the preset reaction sites of the phenol monomer and the formaldehyde monomer;

[0108] The second setting module is used to set force field parameters and numbers according to the target structure, where the target structure includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles;

[0109] The cross-linking module is used to execute cross-linking commands on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking results meet the preset cross-linking requirements to obtain a generated structure as a new type of phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

[0110] In one embodiment, establishing a module may include:

[0111] The quantity setting submodule is used to: set the initial monomer quantity in the cross-linking box and the ratio of phenol monomer to formaldehyde monomer according to the target structure;

[0112] The size setting submodule is used to set the size of the cross-linking box according to the preset experimental density.

[0113] In one embodiment, the mixing module may include:

[0114] The mixing submodule is used to place the cross-linking box after placing the phenol monomer and the formaldehyde monomer under an isothermal and isobaric ensemble to mix the phenol monomer and the formaldehyde monomer until the phenol monomer and the formaldehyde monomer meet the sufficient mixing condition, wherein the sufficient mixing condition is that the density and pressure in the cross-linking box reach a steady state.

[0115] In one embodiment, the first setup module may include:

[0116] The first grouping submodule is used for: when it is necessary to compare the performance difference of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer reacting with the carbon atom of the formaldehyde monomer, first classifying the ortho-position carbon atom and the para-position carbon atom of the phenol monomer, and then setting the ortho-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, as well as the para-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, into different reaction groups;

[0117] The second grouping submodule is used to regard the ortho-position carbon atom and the para-position carbon atom of the phenol monomer as one category and set them and the carbon atom of the formaldehyde monomer as a reaction group when there is no need to compare the performance difference of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer reacting with the carbon atom of the formaldehyde monomer respectively.

[0118] In one embodiment, the cross-linking module may include:

[0119] The first cross-linking submodule is used to obtain the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the cross-linking parties according to the coordinates of the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer in the reaction group;

[0120] The second cross-linking submodule is used to obtain the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties based on the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the cross-linking parties;

[0121] The third cross-linking submodule is used to obtain a generated structure that meets the requirements of the new and old bond angle ranges based on the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the requirements of the atomic bonding amount of the cross-linking parties.

[0122] Figure 5 An example of a physical structure diagram of an electronic device is shown below. Figure 5As shown, the electronic device may include: a processor 810, a communication interface 820, a memory 830, and a communication bus 840, wherein the processor 810, the communication interface 820, and the memory 830 communicate with each other via the communication bus 840. The processor 810 may call the logic instructions in the memory 830 to execute the phenolic resin construction method based on all-atom molecular dynamics, which includes:

[0123] Establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed;

[0124] The cross-linking box containing the phenol monomer and the formaldehyde monomer is placed in an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix;

[0125] Setting up reaction groups based on the preset reaction sites of phenol monomer and formaldehyde monomer;

[0126] Set force field parameters and numbers according to the target structure, which includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles;

[0127] Execute a cross-linking command on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking result meets the preset cross-linking requirements to obtain a generated structure to form a new phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

[0128] In addition, the logic instructions in the above-mentioned memory 830 can be implemented in the form of a software functional unit and can be stored in a computer-readable storage medium when sold or used as an independent product. Based on this understanding, the technical solution of the present invention, or the part that contributes to the prior art, or the part of the technical solution, can be embodied in the form of a software product. The computer software product is stored in a storage medium and includes several instructions for enabling a computer device (which can be a personal computer, server, or network device, etc.) to perform all or part of the steps of the method described in each embodiment of the present invention. The aforementioned storage medium includes: various media that can store program codes, such as a USB flash drive, a mobile hard disk, a read-only memory (ROM), a random access memory (RAM), a magnetic disk or an optical disk.

[0129] On the other hand, the present invention further provides a computer program product, comprising a computer program, which may be stored on a non-transitory computer-readable storage medium. When the computer program is executed by a processor, the computer can execute the method for constructing a phenolic resin based on all-atom molecular dynamics provided by the above methods, the method comprising:

[0130] Establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed;

[0131] The cross-linking box containing the phenol monomer and the formaldehyde monomer is placed in an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix;

[0132] Setting up reaction groups based on the preset reaction sites of phenol monomer and formaldehyde monomer;

[0133] Set force field parameters and numbers according to the target structure, which includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles;

[0134] Execute a cross-linking command on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking result meets the preset cross-linking requirements to obtain a generated structure to form a new phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

[0135] In another aspect, the present invention further provides a non-transitory computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, is implemented to perform the method for constructing a phenolic resin based on all-atom molecular dynamics provided by the above methods, the method comprising:

[0136] Establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed;

[0137] The cross-linking box containing the phenol monomer and the formaldehyde monomer is placed in an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix;

[0138] Setting up reaction groups based on the preset reaction sites of phenol monomer and formaldehyde monomer;

[0139] Set force field parameters and numbers according to the target structure, which includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles;

[0140] Execute a cross-linking command on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking result meets the preset cross-linking requirements to obtain a generated structure to form a new phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

[0141] The device embodiments described above are merely illustrative. The units described as separate components may or may not be physically separate, and the components shown as units may or may not be physical units, i.e., they may be located in one location or distributed across multiple network units. Some or all of the modules may be selected based on actual needs to achieve the objectives of the present embodiment. Persons of ordinary skill in the art will be able to understand and implement the present invention without inventive effort.

[0142] Through the description of the above embodiments, those skilled in the art can clearly understand that each embodiment can be implemented by means of software plus a necessary general hardware platform, or of course, by hardware. Based on this understanding, the essence of the above technical solution or the part that contributes to the existing technology can be embodied in the form of a software product. The computer software product can be stored in a computer-readable storage medium, such as ROM / RAM, a magnetic disk, an optical disk, etc., and includes a number of instructions for enabling a computer device (which can be a personal computer, a server, or a network device, etc.) to execute the methods described in each embodiment or certain parts of the embodiments.

[0143] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present invention, rather than to limit it. Although the present invention has been described in detail with reference to the aforementioned embodiments, those skilled in the art should understand that they can still modify the technical solutions described in the aforementioned embodiments, or make equivalent replacements for some of the technical features therein. However, these modifications or replacements do not deviate the essence of the corresponding technical solutions from the spirit and scope of the technical solutions of the various embodiments of the present invention.

Claims

1. A method for constructing phenolic resin based on all-atom molecular dynamics, characterized in that: include: Establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed; The cross-linking box containing the phenol monomer and the formaldehyde monomer is placed in an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix; Setting up reaction groups based on the preset reaction sites of phenol monomer and formaldehyde monomer; Set force field parameters and numbers according to the target structure, which includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles; Execute a cross-linking command on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking result meets the preset cross-linking requirements to obtain a generated structure to form a new phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

2. The method for constructing phenolic resin based on all-atom molecular dynamics according to claim 1, characterized in that: The establishment of the cross-linking box comprises: According to the target structure, set the initial number of monomers in the cross-linking box and the ratio of phenol monomer to formaldehyde monomer; Set the size of the cross-linking box according to the preset experimental density; Preferably, the cross-linking box after the phenol monomer and the formaldehyde monomer are placed is placed under an isothermal and isobaric ensemble to mix the phenol monomer and the formaldehyde monomer, comprising: The cross-linking box containing the phenol monomer and the formaldehyde monomer is placed in an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix until the phenol monomer and the formaldehyde monomer meet a fully mixed condition, wherein the fully mixed condition is that the density and pressure in the cross-linking box reach a steady state; Preferably, the reaction group is set according to the preset reaction sites of the phenol monomer and the formaldehyde monomer, including: When it is necessary to compare the performance differences of the reactions of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer with the carbon atom of the formaldehyde monomer, the ortho-position carbon atom and the para-position carbon atom of the phenol monomer are first classified, and then the ortho-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, as well as the para-position carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer, are set as different reaction groups respectively; When there is no need to compare the performance difference of the ortho-position carbon atom and the para-position carbon atom of the phenol monomer reacting with the carbon atom of the formaldehyde monomer respectively, the ortho-position carbon atom and the para-position carbon atom of the phenol monomer are regarded as one category and set as a reaction group with the carbon atom of the formaldehyde monomer.

3. The method for constructing phenolic resin based on all-atom molecular dynamics according to claim 2, wherein: The step of executing a cross-linking command on the phenol monomer and the formaldehyde monomer in the reaction group so that the cross-linking result meets the preset cross-linking requirements and obtains a generated structure to form a novel phenolic resin comprises: According to the coordinates of the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer in the reaction group, the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the crosslinking parties are obtained; According to the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic distance requirements of the cross-linking parties, the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties are obtained; According to the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the two cross-linking parties, a generated structure that meets the requirements of the new and old bond angle ranges is obtained.

4. The method for constructing phenolic resin based on all-atom molecular dynamics according to claim 3, characterized in that: The atomic distance requirements of the two cross-linking parties include: When the distance between the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer in the reaction group is within the preset initial cross-linking radius, and the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer are each other's nearest neighbor atoms, it is determined that the carbon atom of the phenol monomer and the carbon atom of the formaldehyde monomer meet the cross-linking atomic distance requirement.

5. The method for constructing phenolic resin based on all-atom molecular dynamics according to claim 4, characterized in that: The requirements for the atomic bonding amount of the two cross-linking parties include: Setting the maximum bonding amount of carbon atoms of the phenol monomer to a preset first value; Setting the maximum bonding amount of carbon atoms of the formaldehyde monomer to a preset second value; When the bonding amount of the carbon atoms of the phenol monomer that meets the cross-linking atomic distance requirement is equal to or greater than a preset first value, it is determined that the carbon atoms of the phenol monomer do not meet the cross-linking atomic bonding amount requirement; when the bonding amount of the carbon atoms of the phenol monomer is less than the preset first value, it is determined that the carbon atoms of the phenol monomer meet the cross-linking atomic bonding amount requirement; When the bonding amount of the carbon atoms of the formaldehyde monomer that meets the cross-linking atomic distance requirement is equal to or greater than the preset second value, it is determined that the carbon atoms of the formaldehyde monomer do not meet the cross-linking atomic bonding amount requirement; when the bonding amount of the carbon atoms of the formaldehyde monomer is less than the preset second value, it is determined that the carbon atoms of the formaldehyde monomer meet the cross-linking atomic bonding amount requirement.

6. The method for constructing phenolic resin based on all-atom molecular dynamics according to claim 5, characterized in that: The requirements for the new and old bond angle ranges include: When the bond angle between the generated structure obtained by cross-linking the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties and the original structure is within a preset range, it is determined that the generated structure meets the new and old bond angle range requirements; When the bond angle between the generated structure obtained by cross-linking the carbon atoms of the phenol monomer and the carbon atoms of the formaldehyde monomer that meet the atomic bonding amount requirements of the cross-linking parties and the original structure exceeds the preset range, it is determined that the generated structure does not meet the new and old bond angle range requirements.

7. The method for constructing phenolic resin based on all-atom molecular dynamics according to any one of claims 1 to 6, characterized in that: Also includes: According to the force field parameters and numbers set according to the target structure, the generated structure is assigned to the corresponding number, and the corresponding force field parameters are allocated to the generated structure.

8. A phenolic resin construction system based on all-atom molecular dynamics, characterized in that: include: Establishing a module for: establishing a cross-linking box, and placing a phenol monomer and a formaldehyde monomer into the cross-linking box, wherein the phenol monomer is a phenol monomer after the hydrogen atom is removed, and the formaldehyde monomer is a formaldehyde monomer after the oxygen atom is removed; A mixing module is used to: place the cross-linking box after the phenol monomer and the formaldehyde monomer are placed under an isothermal and isobaric ensemble to allow the phenol monomer and the formaldehyde monomer to mix; The first setting module is used to set a reaction group according to the preset reaction sites of the phenol monomer and the formaldehyde monomer; The second setting module is used to set force field parameters and numbers according to the target structure, where the target structure includes any one of the following or any combination thereof: chemical bonds, bond angles, normal dihedral angles, and abnormal dihedral angles; The cross-linking module is used to execute cross-linking commands on the phenol monomer and formaldehyde monomer in the reaction group so that the cross-linking results meet the preset cross-linking requirements to obtain a generated structure as a new type of phenolic resin. The preset cross-linking requirements include: atomic distance requirements for the two cross-linking atoms, atomic bonding requirements for the two cross-linking atoms, and new and old bond angle range requirements.

9. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein: When the processor executes the program, the phenolic resin construction method based on all-atom molecular dynamics as described in any one of claims 1 to 7 is implemented.

10. A non-transitory computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the method for constructing phenolic resin based on all-atom molecular dynamics according to any one of claims 1 to 7 is implemented.

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