Method for monitoring response process of molecular crystal under impact condition

Abstract

This invention provides a method for monitoring the response process of molecular crystals under impact conditions, relating to the field of molecular crystal impact observation and monitoring. The method includes: constructing a molecular dynamics model by performing two cuts on the molecular crystal using a generalized crystal cutting method based on initial unit cell information; the first cut is used to obtain orthorhombic unit cells; the second cut is used to modify the molecular arrangement orientation within the molecular dynamics model; the forces acting on atoms are calculated based on potential functions, and the atomic velocities and positions at the next moment are predicted and statistically analyzed; multi-scale impact technology is applied to the molecular dynamics model after modifying the molecular arrangement orientation to generate parameter information of the atoms after impact; once equilibrium is reached, the reaction characteristics of the molecular crystal under omnidirectional impact conditions are simulated based on the parameter information at each moment to display the response process of the molecular crystal under impact conditions. This invention enables a more comprehensive understanding of the impact response process with low computational cost.

Description

Technical Field

[0001] This invention relates to the field of molecular crystal impact observation and monitoring, and in particular to a method for monitoring the response process of molecular crystals under impact conditions. Background Technology

[0002] The multi-scale shock technique (MSST) in large-scale atomic / molecular massively parallel simulators (LAMMPS) has the drawback that the shock can only be carried out along the lattice direction. This is not conducive to a comprehensive understanding of the direction dependence of the response of anisotropic crystals after being impacted at the microscopic level.

[0003] Secondly, the impact method based on non-equilibrium molecular dynamics (NEMD) can overcome the limitations of the impact direction mentioned above. However, this method requires a very large scale, and under current computational conditions, fully observing the reaction law of large-scale impact processes requires huge computational resources, resulting in low efficiency. Summary of the Invention

[0004] The purpose of this invention is to provide a method for monitoring the response process of molecular crystals under impact conditions, so as to solve the problem of high computational cost in fully understanding the impact response process.

[0005] To achieve the above objectives, the present invention provides the following solution:

[0006] A method for monitoring the response process of a molecular crystal under impact conditions, comprising:

[0007] Initial unit cell information is obtained, and based on the initial unit cell information, the molecular crystal is cut twice using a generalized crystal cutting method to construct a molecular dynamics model; wherein, the first cut is used to obtain a molecular dynamics model with orthogonal unit cells; the second cut is used to modify the molecular arrangement orientation within the molecular dynamics model;

[0008] Select a potential function that describes the interaction between atoms in the molecular dynamics model, and calculate the forces acting on the atoms based on the potential function;

[0009] Based on the molecular dynamics model and the forces acting on the atoms, the atomic velocities and positions at the next moment are predicted and statistically analyzed.

[0010] Multiscale impact technology is applied to the molecular dynamics model after modifying the molecular arrangement orientation to generate parameter information of the atoms after impact. A corrector is then used to correct the molecular dynamics model after modifying the molecular arrangement orientation, so that the total energy in the molecular dynamics model after modifying the molecular arrangement orientation remains balanced. The parameter information includes the atomic positions after impact, the atomic velocities after impact, and bonding information.

[0011] Once equilibrium is reached, the reaction characteristics of the molecular crystal under omnidirectional impact conditions are simulated and calculated based on the parameter information at each moment. The calculation results of the reaction characteristics are used to display the response process of the molecular crystal under impact conditions. The calculation results of the reaction characteristics include variable parameters, atomic coordinates, and bonding change information. The variable parameters include temperature, cell size change, and stress change.

[0012] Optionally, based on the initial unit cell information, the molecular crystal is cut twice using a generalized crystal cutting method to construct a molecular dynamics model, specifically including:

[0013] Based on the initial unit cell information, determine the lattice length, axis angle, number of molecules in a single unit cell, number of atoms in each molecule, and Cartesian vector of the required impact direction in the control file of the generalized crystal cutting method.

[0014] The solutions.txt file is generated based on the lattice length, axis angle, number of molecules in a single unit cell, number of atoms in each molecule, and Cartesian vector of the required impact direction from the control file.

[0015] Extract cutting information from the solutions.txt file, and generate the model file after the first cut based on the cutting information;

[0016] The model file from the first cut is then cut a second time to generate model files with different directional characteristics;

[0017] Molecular dynamics models are constructed based on model files with different directional properties.

[0018] Optionally, cutting information is extracted from the solutions.txt file, and a model file under the first cut is generated based on the cutting information, specifically including:

[0019] Extract the transformation parameters between the lattice vectors of the new unit cell and the original unit cell from the solutions.txt file; the transformation parameters between the lattice vectors of the new unit cell and the original unit cell are the cutting information;

[0020] The transformation parameters between the lattice vectors of the new unit cell and the lattice vectors of the original unit cell are input into Build-Symmetry-RedefineLattice to generate the model file under the first cut.

[0021] Optionally, cutting information is extracted from the solutions.txt file, and a model file under the first cut is generated based on the cutting information, specifically including:

[0022] Based on the atomic coordinates of the initial unit cell information, modify the unitcell.xyz file and extract the transformation parameters between the lattice vector of the new unit cell and the lattice vector of the original unit cell from the solutions.txt file;

[0023] The conversion parameters between the lattice vector of the new unit cell and the lattice vector of the original unit cell are input into choesn.sulotion.txt to generate the model file under the first cut.

[0024] Optionally, based on the initial unit cell information, the molecular crystal is cut twice using a generalized crystal cutting method to construct a molecular dynamics model, and then the process further includes:

[0025] The vacuum layer is determined based on the boundary conditions of the molecular dynamics model.

[0026] Optionally, based on the molecular dynamics model and the forces acting on the atoms, the atomic velocities and positions at the next moment are predicted and statistically analyzed, specifically including:

[0027] Based on the molecular dynamics model and the potential function, equilibrium constraints are applied through an isothermal and isovolume NVT ensemble. The molecular dynamics model is then relaxed to a set number of steps using a hot bath method. The total potential energy of the relaxed molecular dynamics model is output, and the potential energy curve is plotted.

[0028] Based on the potential energy curve, when the molecular dynamics model reaches equilibrium, the initial parameters in the molecular dynamics model are determined; the initial parameters include the initial position and the initial velocity.

[0029] Based on the forces acting on the atoms and the initial parameters, the atomic velocities and positions at the next moment are predicted and statistically analyzed.

[0030] Optionally, after equilibrium is reached, the reaction characteristics of the molecular crystal under omnidirectional impact conditions are simulated and calculated based on the parameter information at each time point. This process also includes:

[0031] Import the atomic coordinates directly into Ovito, select Addmodification-cluster analysis, and set the bond length to automatically analyze the relationship between cluster information and simulation time.

[0032] The bonding change information is processed using a Python script to obtain the reaction product and reaction pathway information, and to calculate the product state and position at each time step.

[0033] Based on the product state and position at each moment, the relationship between the reaction pathway and simulation time is analyzed by comparing the changes in the type, number and position of the products in the two frames before and after.

[0034] During the same simulation time, the relationship between cluster information and simulation time is automatically analyzed based on bond length, as well as the relationship between reaction pathways and simulation time based on the changes in the types, numbers, and positions of products between two consecutive frames. This establishes the connection between macroscopic mechanical and thermodynamic changes and cluster information, as well as the connection between reaction products and reaction pathways.

[0035] According to specific embodiments provided by the present invention, the present invention discloses the following technical effects: The present invention provides a method for monitoring the response process of molecular crystals under impact conditions. The molecular crystal is cut twice using the Generalized Crystal-Cutting Method (GCCM) to construct a molecular dynamics model. Since the molecular dynamics model is cut twice, it is a small-scale model. The molecular dynamics model is impacted using the Multi-Scale Impact Technique (MSST), which enables a more comprehensive understanding of the impact response process with low computational cost. Attached Figure Description

[0036] To more clearly illustrate the technical solutions in the embodiments of the present invention or the prior art, the drawings used in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present invention. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0037] Figure 1 The flowchart shows the method for monitoring the response process of molecular crystals under impact conditions provided by this invention.

[0038] Figure 2 This is a schematic diagram illustrating the construction of the molecular dynamics model provided by the present invention;

[0039] Figure 3 This is a schematic diagram of the GCCM cutting process and MSST impact process provided by the present invention. Detailed Implementation

[0040] The technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of the present invention, and not all embodiments. Based on the embodiments of the present invention, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of the present invention.

[0041] The purpose of this invention is to provide a method for monitoring the response process of molecular crystals under impact conditions, which can reduce the computational resources required to explore the chemical reaction response of molecular crystals under impact conditions and improve computational efficiency.

[0042] To make the above-mentioned objects, features and advantages of the present invention more apparent and understandable, the present invention will be further described in detail below with reference to the accompanying drawings and specific embodiments.

[0043] Example 1

[0044] like Figure 1 As shown, this invention provides a method for monitoring the response process of a molecular crystal under impact conditions, comprising:

[0045] Step 101: Obtain initial unit cell information, and based on the initial unit cell information, perform two cuts on the molecular crystal using a generalized crystal cutting method to construct a molecular dynamics model; wherein, the first cut is used to obtain a molecular dynamics model with orthogonal unit cells; the second cut is used to modify the molecular arrangement orientation within the molecular dynamics model. Figure 2 This is a schematic diagram of the molecular dynamics model construction provided by the present invention, as shown below. Figure 2 As shown.

[0046] In practical applications, step 101 specifically includes: determining the lattice length, axis angle, number of molecules in a single unit cell, number of atoms in each molecule, and Cartesian vector of the required impact direction in the control file of the generalized crystal cutting method based on the initial unit cell information; generating a solutions.txt file based on the lattice length, axis angle, number of molecules in a single unit cell, number of atoms in each molecule, and Cartesian vector of the required impact direction in the control file; extracting cutting information from the solutions.txt file and generating a model file for the first cut based on the cutting information; performing a second cut based on the model file for the first cut to generate model files with different directional characteristics; and constructing a molecular dynamics model based on the model files with different directional characteristics. Figure 3 The diagram illustrates the GCCM cutting process and MSST impact process provided by this invention, as shown below. Figure 3 As shown.

[0047] As an optional embodiment of the present invention, cutting information is extracted from the solutions.txt file, and a model file under the first cut is generated based on the cutting information. Specifically, this includes: extracting the conversion parameter between the lattice vector of the new unit cell and the lattice vector of the original unit cell from the solutions.txt file; the conversion parameter between the lattice vector of the new unit cell and the lattice vector of the original unit cell is the cutting information; and inputting the conversion parameter between the lattice vector of the new unit cell and the lattice vector of the original unit cell into Build-Symmetry-Redefine Lattice to generate the model file under the first cut.

[0048] As an optional embodiment of the present invention, the cutting information is extracted from the solutions.txt file, and a model file under the first cut is generated based on the cutting information. Specifically, this includes: modifying the unitcell.xyz file according to the atomic coordinates of the initial unit cell information, and extracting the conversion parameters between the lattice vector of the new unit cell and the lattice vector of the original unit cell from the solutions.txt file; inputting the conversion parameters between the lattice vector of the new unit cell and the lattice vector of the original unit cell into choesn.sulotion.txt to generate the model file under the first cut.

[0049] In practical applications, step 101 is followed by determining the vacuum layer based on the boundary conditions of the molecular dynamics model.

[0050] Step 102: Select a potential function that describes the interaction between atoms in the molecular dynamics model, and calculate the forces acting on the atoms based on the potential function;

[0051] Step 103: Based on the molecular dynamics model and the forces acting on the atoms, predict and statistically analyze the atomic velocities and positions at the next moment.

[0052] In practical applications, step 103 specifically includes: using the molecular dynamics model and the potential function, applying equilibrium constraints through an isothermal and isovolume NVT ensemble; relaxing the molecular dynamics model to a set number of steps using a hot bath method; outputting the total potential energy of the relaxed molecular dynamics model; and plotting the potential energy curve; based on the potential energy curve, determining the initial parameters in the molecular dynamics model when it reaches equilibrium; the initial parameters include initial position and initial velocity; and predicting and statistically analyzing the atomic velocity and atomic position at the next moment based on the atomic forces and the initial parameters.

[0053] Step 104: Apply multi-scale impact technology to the molecular dynamics model after modifying the molecular arrangement orientation to generate parameter information of the atoms after impact, and use a corrector to correct the molecular dynamics model after modifying the molecular arrangement orientation so that the total energy in the molecular dynamics model after modifying the molecular arrangement orientation remains in balance; the parameter information includes the atomic position after impact, the atomic velocity after impact, and bonding information.

[0054] Step 105: After equilibrium is reached, the reaction characteristics of the molecular crystal under omnidirectional impact conditions are simulated and calculated based on the parameter information at each time point. The reaction characteristics calculation results are used to display the response process of the molecular crystal under impact conditions. The reaction characteristics calculation results include variable parameters, atomic coordinates, and bonding change information. The variable parameters include temperature, cell size change, and stress change.

[0055] In practical applications, after step 105, the method further includes: directly importing the atomic coordinates into Ovito, selecting Addmodification-clusteranalysis, setting bond lengths to automatically analyze the relationship between cluster information and simulation time; using a Python script to process the bond formation change information to obtain reaction product and reaction pathway information, and calculating the product state and position at each moment; based on the product state and position at each moment, comparing the changes in the types, numbers, and positions of products in the two consecutive frames to analyze the relationship between reaction pathways and simulation time; at the same simulation time, based on the automatic analysis of the relationship between cluster information and simulation time using bond lengths, and the changes in the types, numbers, and positions of products in the two consecutive frames to analyze the relationship between reaction pathways and simulation time, establishing the connection between macroscopic mechanical and thermodynamic changes and cluster information, as well as the connection between reaction products and reaction pathways.

[0056] Example 2

[0057] Embodiment 2 of the present invention provides a more detailed definition based on Embodiment 1, and further explains and clarifies Embodiment 1.

[0058] 1. Constructing a molecular dynamics model: This specifically involves performing two cuts using the generalized crystal cutting method GCCM.

[0059] A) For a single cut (aimed at obtaining a well-distributed orthogonal crystal), first, based on the specific initial unit cell information, set the lattice lengths a, b, c, axial angles α, β, γ, the number of molecules per unit cell (molperunit), the number of atoms per molecule (atpermol), and modify the Cartesian vectors of the required impact directions to Sx = 1.0d0, Sy = 0.0d0, Sz = 0.0d0. Then, run the GCCM_SingleCrystal.f90 script. The cutting information required for subsequent cuts can be obtained in the generated solutions.txt file.

[0060] B) Option 1: Use MS software to obtain the multiple parameters m that are closest to orthogonality from the solutions.txt file. i n i p i i = 1, 2, 3, where m i n is the first parameter. i p is the second parameter i The third parameter; based on m i n i p i Determine the lattice vectors of the new unit cell in the MS software. When i = 1, the lattice vector A of the new unit cell is A = m1·α + n1·β + p1·γ; when i = 2, the lattice vector B of the new unit cell is B = m2·α + n2·β + p2·γ; when i = 3, the lattice vector C of the new unit cell is C = m3·α + n3·β + p3·γ; α is the crystal axis vector in the x-direction of the original lattice; β is the crystal axis vector in the y-direction of the original lattice; γ is the crystal axis vector in the z-direction of the original lattice. Input A, B, and C respectively in Build-Symmetry-RedefineLattice, then click Redefine, and then export the molecular dynamics model file.

[0061] The second optional approach: Based on the atomic coordinate information of the initial unit cell, modify the unitcell.xyz file, and use the closest orthogonal m obtained from solutions.txt. i n i p i The information is input into choesn.sulotion.txt. Running the GCCM_GenerateCrystal.f90 script will produce the lammpstrj file of the cut model. This lammpstrj file is a trajectory file, that is, the model file of the molecular dynamics model.

[0062] C) For secondary cutting (changing the direction based on primary cutting), repeat steps A) and B) based on the model file information obtained from primary cutting to finally obtain model files with different directional characteristics. The difference is that in step A), the Cartesian vector of the required impact direction is set according to the desired crystal structure, while in practical applications, the z-direction of the new crystal is set as the Cartesian vector of the required impact direction.

[0063] D) Open the model file or lammpstrj file exported by MS after the second cut with Ovito, and output it as a lammpsdata file, which is the molecular dynamics model.

[0064] E) Use MS to select whether to set a vacuum layer based on the simulation content (boundary conditions).

[0065] In practical applications, a vacuum layer is used to prevent atoms from getting too close and consuming excessive energy, making calculations impossible, when periodic boundary conditions are set.

[0066] 2. Select the potential function, specifically choosing a suitable ReaxFF potential to describe the interaction between atoms. The specific parameter settings are determined according to the required content.

[0067] 3. Using the molecular dynamics model established in step 1 and the potential function selected and set in step 2, equilibrium constraints are applied through an isothermal and isovolume NVT ensemble. The Nose-Hoover hot bath method is used to relax the system to a preset number of steps. During relaxation, the total potential energy of the model is output, and the potential energy curve is plotted. When the potential energy curve tends to stabilize, the model is determined to have reached equilibrium.

[0068] The process of molecular dynamics calculations involves first modeling, then selecting a suitable force function (the potential described in the text) based on the model, and finally relaxing the model according to the set potential. The initial model is in an ideal state. To simulate a real-world process, the initial state needs to be adjusted to preset conditions.

[0069] 4. Set the initial values ​​of parameters such as the initial positions and velocities of atoms in the molecular dynamics model obtained after relaxation in step 3.

[0070] 5. Calculate the force on the atom using the potential function set in step 2, determine the initial position and velocity of the atom in step 4, predict the atom velocity at the next moment using the Verlet integral algorithm, predict the atom position at the next moment using the Verlet integral algorithm, and statistically analyze the calculation results at each moment.

[0071] 6. Following step 5, the molecular dynamics model is impacted in a fixed direction using MSST to obtain the position and velocity information of the atoms after the impact, as well as bonding information, etc. The total energy of the system is conserved during the molecular dynamics simulation using a corrector. The purpose of multi-scale impact is to complete the impact simulation and obtain the position and velocity information of the atoms after the impact, as well as bonding information, etc.

[0072] 7. When the simulation described in step 6 reaches equilibrium, the calculation results at each time point are statistically analyzed to obtain the calculation results of the reaction characteristics of the molecular crystal under all-round impact conditions. The calculation results include variable parameters, atomic coordinates, and bonding change information.

[0073] 8. By plotting the relationship between the output variables such as temperature, cell size change, and stress change and simulation time using Origin, macroscopic mechanical and thermodynamic change information can be obtained.

[0074] To further process the reaction information using Ovito, first import the atomic coordinates from step 7 directly into Ovito, then select Addmodification-clusteranalysis, set the bond lengths, and automatically analyze the relationship between cluster information and simulation time.

[0075] The bonding information output in step 7 is processed using a Python script to obtain the reaction product and reaction pathway information. The product state and position at each time step are calculated, and the relationship between the reaction pathway and simulation time is analyzed by comparing the changes in the types, numbers, and positions of products between two consecutive frames.

[0076] Then, starting from the same simulation time, we established the relationship between macroscopic mechanical and thermodynamic changes and cluster information, as well as the reaction products and reaction pathways.

[0077] The period in which mechanical and thermodynamic parameters change drastically but no reaction occurs is classified as the compression process caused by impact. Based on this, the cause of the change in mechanical and thermodynamic parameters can be simplified by considering only the change in molecular position and structure, thus clarifying the mechanism of change.

[0078] After this period, it can be considered that the changes in mechanical and thermodynamic parameters are determined by various chemical reactions. The dominant reactions are different in different periods, and the corresponding mechanical and thermodynamic change trends are also different. They can be analyzed one by one, and the influence of reaction pathways on macroscopic changes can be further analyzed. We can start from three perspectives: changes in molecular structure, macroscopic changes, and chemical reaction pathways, and comprehensively analyze the differences in macroscopic changes caused by structural differences, as well as their impact on the chemical reaction level and their causes.

[0079] In practical applications, the quantum thermal bath (QTB) can be used to replace the Nose-Hoover thermal bath method, making the temperature change trend more significant.

[0080] This invention solves the problem of limited impact direction by GCCM directional cutting of molecular crystals; at the same time, by combining the reaction force field with MSST technology in the small-scale model generated based on the two-cut molecular crystals, the computational cost required to explore the chemical reaction response under impact conditions is reduced; in addition, this invention performs real-time chemical reaction analysis by processing bond files, and combined with the macroscopic state of temperature changes in the trajectory file, it can provide a more comprehensive understanding of the causes of macroscopic changes.

[0081] The various embodiments in this specification are described in a progressive manner, with each embodiment focusing on the differences from other embodiments. The same or similar parts between the various embodiments can be referred to each other.

[0082] This document uses specific examples to illustrate the principles and implementation methods of the present invention. The descriptions of the above embodiments are only for the purpose of helping to understand the method and core ideas of the present invention. Furthermore, those skilled in the art will recognize that, based on the ideas of the present invention, there will be changes in the specific implementation methods and application scope. Therefore, the content of this specification should not be construed as a limitation of the present invention.

Claims

1. A method for monitoring the response process of a molecular crystal under impact conditions, characterized in that, include: Initial unit cell information is obtained, and based on the initial unit cell information, the molecular crystal is cut twice using a generalized crystal cutting method to construct a molecular dynamics model; wherein, the first cut is used to obtain a molecular dynamics model with orthogonal unit cells; the second cut is used to modify the molecular arrangement orientation within the molecular dynamics model; Select a potential function that describes the interaction between atoms in the molecular dynamics model, and calculate the forces acting on the atoms based on the potential function; Based on the molecular dynamics model and the forces acting on the atoms, the atomic velocities and positions at the next moment are predicted and statistically analyzed. Multiscale impact technology is applied to the molecular dynamics model after modifying the molecular arrangement orientation to generate parameter information of the atoms after impact. A corrector is then used to correct the molecular dynamics model after modifying the molecular arrangement orientation, so that the total energy in the molecular dynamics model after modifying the molecular arrangement orientation remains balanced. The parameter information includes the atomic positions after impact, the atomic velocities after impact, and bonding information. Once equilibrium is reached, the reaction characteristics of the molecular crystal under omnidirectional impact conditions are simulated and calculated based on the parameter information at each moment. The calculation results of the reaction characteristics are used to display the response process of the molecular crystal under impact conditions. The calculation results of the reaction characteristics include variable parameters, atomic coordinates, and bonding change information. The variable parameters include temperature, cell size change, and stress change.

2. The method for monitoring the response process of a molecular crystal under impact conditions according to claim 1, characterized in that, Based on the initial unit cell information, the molecular crystal is cut twice using a generalized crystal cutting method to construct a molecular dynamics model with modified molecular arrangement orientation, specifically including: Based on the initial unit cell information, determine the lattice length, axis angle, number of molecules in a single unit cell, number of atoms in each molecule, and Cartesian vector of the required impact direction in the control file of the generalized crystal cutting method. The solutions.txt file is generated based on the lattice length, axis angle, number of molecules in a single unit cell, number of atoms in each molecule, and Cartesian vector of the required impact direction from the control file. Extract cutting information from the solutions.txt file, and generate the model file after the first cut based on the cutting information; The model file from the first cut is then cut a second time to generate model files with different directional characteristics; Molecular dynamics models are constructed based on model files with different directional properties.

3. The method for monitoring the response process of molecular crystals under impact conditions according to claim 2, characterized in that, Extracting cutting information from the solutions.txt file and generating the model file after the first cut based on the cutting information, specifically including: Extract the transformation parameters between the lattice vectors of the new unit cell and the original unit cell from the solutions.txt file; the transformation parameters between the lattice vectors of the new unit cell and the original unit cell are the cutting information; The conversion parameters between the lattice vector of the new unit cell and the lattice vector of the original unit cell are input into Build-Symmetry-Redefine Lattice to generate the model file of the first cut.

4. The method for monitoring the response process of a molecular crystal under impact conditions according to claim 2, characterized in that, Extracting cutting information from the solutions.txt file and generating the model file after the first cut based on the cutting information, specifically including: Based on the atomic coordinates of the initial unit cell information, modify the unitcell.xyz file and extract the transformation parameters between the lattice vector of the new unit cell and the lattice vector of the original unit cell from the solutions.txt file; The conversion parameters between the lattice vector of the new unit cell and the lattice vector of the original unit cell are input into choesn.sulotion.txt to generate the model file under the first cut.

5. The method for monitoring the response process of a molecular crystal under impact conditions according to claim 1, characterized in that, Based on the initial unit cell information, the molecular crystal is cut twice using a generalized crystal cutting method to construct a molecular dynamics model, followed by: The vacuum layer is determined based on the boundary conditions of the molecular dynamics model.

6. The method for monitoring the response process of a molecular crystal under impact conditions according to claim 1, characterized in that, Based on the molecular dynamics model and the predicted atomic forces, the atomic velocities and positions at the next moment are calculated and statistically analyzed, specifically including: Based on the molecular dynamics model and the potential function, equilibrium constraints are applied through an isothermal and isovolume NVT ensemble. The molecular dynamics model is then relaxed to a set number of steps using a hot bath method. The total potential energy of the relaxed molecular dynamics model is output, and the potential energy curve is plotted. Based on the potential energy curve, when the molecular dynamics model reaches equilibrium, the initial parameters in the molecular dynamics model are determined; the initial parameters include the initial position and the initial velocity. Based on the forces acting on the atoms and the initial parameters, the atomic velocities and positions at the next moment are predicted and statistically analyzed.

7. The method for monitoring the response process of a molecular crystal under impact conditions according to claim 1, characterized in that, Once equilibrium is reached, the reaction characteristics of the molecular crystal under omnidirectional impact conditions are simulated and calculated based on the parameter information at each moment. This process also includes: Import the atomic coordinates directly into Ovito, select Add modification-cluster analysis, and set the bond length to automatically analyze the relationship between cluster information and simulation time; The bonding change information is processed using a Python script to obtain the reaction product and reaction pathway information, and to calculate the product state and position at each time step. Based on the product state and position at each moment, the relationship between the reaction pathway and simulation time is analyzed by comparing the changes in the type, number and position of the products in the two frames before and after. During the same simulation time, the relationship between cluster information and simulation time is automatically analyzed based on bond length, as well as the relationship between reaction pathways and simulation time based on the changes in the types, numbers, and positions of products between two consecutive frames. This establishes the connection between macroscopic mechanical and thermodynamic changes and cluster information, as well as the connection between reaction products and reaction pathways.

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