Molecular dynamics simulation method, system and equipment for quantifying intermolecular hydrogen bond interaction energy and medium

Abstract

The invention belongs to the technical field of micro-nano-scale molecular simulation, and discloses a molecular dynamics simulation method, system, equipment and medium for quantifying intermolecular hydrogen bond interaction energy, and the method comprises the following steps: establishing a molecular model corresponding to a to-be-researched molecule through molecular dynamics simulation software; constructing a unit cell composite model corresponding to the molecular model; determining a donor and an acceptor of the molecule to be researched in the hydrogen bond interaction process; hydrogen bond interaction simulation is conducted on the unit cell composite model on the basis of preset environment parameters and preset simulation duration, key parameters in the hydrogen bond interaction simulation process are counted, and the key parameters comprise balance well depth parameters, hydrogen bond donor and acceptor atom distance and hydrogen bond donor and acceptor atom bond angles; and calculating the interaction energy of the hydrogen bonds based on the counted key parameters to obtain dynamic change data of hydrogen bond interaction. According to the invention, the microscopic process of the reaction can be revealed, the understanding of hydrogen bond interaction energy is improved, and the reaction mechanism of the microscopic phenomenon is further explained.

Description

Technical Field

[0001] The present invention belongs to the technical field of micro-nano scale molecular simulation, and in particular relates to a molecular dynamics simulation method, system, equipment and medium for quantifying the intermolecular hydrogen bond interaction energy. Background Art

[0002] Hydrogen bonds have an important influence on the physicochemical properties of many substances. Due to the existence of hydrogen bonds, some substances exhibit some abnormal physicochemical properties. Hydrogen bonds affect the structure and kinetic properties of the bonded substances. However, the current development of hydrogen bond research is not satisfactory, and the study of its essence is still a hot topic in the fields of physics and chemistry. Nowadays, there have been many studies on the properties of hydrogen bonds. On this basis, quantifying the interaction energy between hydrogen bonds is an important part of studying the interaction energy between molecules, which is conducive to revealing the microscopic process of the reaction; promoting energy innovation; predicting changes in material performance, etc. Therefore, a method that can quantify the hydrogen bond interaction energy between molecules is extremely necessary.

[0003] Molecular dynamics simulation is a simulation technology that uses the principles of statistical physics to study the dynamic rheology of atoms and molecules at the micro-nano scale, based on disciplines such as classical mechanics and statistical mechanics, and simulates the results of intermolecular interactions. This method can extract samples from a system composed of different states of a molecular system to calculate the system configuration integral, and further calculate the required property parameters in the system based on the results of the configuration integral. This method plays a supporting role in multiple disciplines and has unique advantages over other methods.

[0004] At present, molecular dynamics simulation technology has been widely used in many technical fields such as petroleum, chemical engineering, materials science and engineering, and biological science, showing important scientific research value and scientific significance. In view of this, using molecular dynamics simulation technology to quantify the interaction energy of intermolecular hydrogen bonds is undoubtedly a method with great potential. However, despite the many advantages of molecular dynamics simulation technology, its application in the quantification of hydrogen bonding still needs to be deepened, and the overall progress of hydrogen bonding research still faces challenges. More effective quantitative methods are urgently needed to promote the in-depth development of this field. Summary of the invention

[0005] The purpose of the present invention is to provide a molecular dynamics simulation method, system, equipment and medium for quantifying the intermolecular hydrogen bonding energy, so as to solve the problems existing in the above-mentioned prior art.

[0006] To achieve the above object, the present invention provides a molecular dynamics simulation method for quantifying the intermolecular hydrogen bonding energy, comprising:

[0007] Establish molecular models corresponding to the molecules to be studied through molecular dynamics simulation software;

[0008] constructing a unit cell composite model corresponding to the molecular model;

[0009] Identify the donors and acceptors in the hydrogen bonding interaction process of the molecules to be studied;

[0010] Based on preset environmental parameters and preset simulation time, hydrogen bond interaction simulation is performed on the unit cell composite model, and key parameters in the hydrogen bond interaction simulation process are counted, wherein the key parameters include equilibrium well depth parameter, hydrogen bond donor acceptor atomic distance and hydrogen bond donor acceptor atomic bond angle;

[0011] The interaction energy of hydrogen bonds is calculated based on statistical key parameters to obtain the dynamic change data of hydrogen bond interactions.

[0012] Optionally, the molecular model corresponding to the molecule to be studied is established by molecular dynamics simulation software, specifically including:

[0013] Create a new model file in the molecular dynamics simulation software, and import or construct the molecular structure of the molecule to be studied; according to the preset research requirements, generate visualization models with different perspectives and different levels of detail to complete the construction of the molecular model.

[0014] Optionally, constructing a unit cell composite model corresponding to the molecular model specifically includes:

[0015] Constructing the molecular model into basic units based on a unit cell construction command and preset research requirements;

[0016] The basic units are combined into a unit cell composite model through the stacking unit cell command.

[0017] Optionally, the step of determining the donor and the acceptor of the molecule to be studied during the hydrogen bond interaction process specifically includes:

[0018] The visual model is used to simulate the various motion states of the molecules to be studied, and the donor atoms and acceptor atoms in the hydrogen bond interaction process are determined.

[0019] Optionally, the calculation of hydrogen bond interaction energy based on statistical key parameters specifically includes:

[0020] Input the key statistical parameters into the hydrogen bond calculation model to calculate the hydrogen bond interaction energy:

[0021]

[0022] In the formula, E hb is the hydrogen bond interaction energy, D hb is the equilibrium well depth parameter, R hb is the radius of the size of the hydrogen bond interaction, depending on the convention used to assign charges, RDA is the distance between the donor and acceptor atoms, θ DHA are the bond angles between the hydrogen atom and its donor and acceptor.

[0023] A molecular dynamics simulation system for quantifying the energy of intermolecular hydrogen bonding, comprising:

[0024] A model building module is used to establish a molecular model corresponding to the molecule to be studied through molecular dynamics simulation software; to construct a unit cell composite model corresponding to the molecular model; and to determine the donor and acceptor of the molecule to be studied in the process of hydrogen bond interaction;

[0025] The hydrogen bond interaction simulation module is used to simulate the hydrogen bond interaction of the unit cell composite model according to preset environmental parameters and preset simulation time, and to count the key parameters in the hydrogen bond interaction simulation process, wherein the key parameters include equilibrium well depth parameters, hydrogen bond donor-acceptor atomic distance and hydrogen bond donor-acceptor atomic bond angle; the hydrogen bond interaction energy is calculated based on the statistical key parameters to obtain the dynamic change data of the hydrogen bond interaction.

[0026] An electronic device comprises a memory and a processor, wherein the memory is used to store a computer program, and the processor runs the computer program to enable the electronic device to perform a molecular dynamics simulation method for quantifying the intermolecular hydrogen bonding energy.

[0027] A computer-readable storage medium stores a computer program, which, when executed by a processor, implements a molecular dynamics simulation method for quantifying intermolecular hydrogen bonding energy.

[0028] The technical effects of the present invention are:

[0029] (1) It is helpful to reveal the microscopic process of the reaction and explain the reaction mechanism of microscopic phenomena. By quantifying the interaction energy of hydrogen bonds, we can go deep into the molecular scale and intuitively explain the dynamic changes such as the formation, breaking and rearrangement of hydrogen bonds. These dynamic processes are closely related to the microscopic process of chemical reactions and directly affect factors such as the rate of subsequent reactions.

[0030] (2) It is helpful to predict the performance changes of materials and design and arrange the next experimental plan. The existence of hydrogen bonds can significantly affect the mechanical properties, thermal stability, solubility and other behaviors of materials. Only by accurately quantifying the interaction energy of intermolecular hydrogen bonds can the quantitative relationship between the microstructure and macroscopic properties of materials be established. This computational simulation prediction and design method can reduce R&D costs and accelerate the development process.

[0031] (3) It is conducive to promoting energy innovation. In terms of battery performance optimization and hydrogen storage material development, the battery involves complex interactions between electrode materials and electrolytes, in which subtle changes in hydrogen bonding will affect the transmission rate between ions and the electrode reaction process. In the field of hydrogen storage, safe and efficient storage and transportation of hydrogen energy is a key issue. Some materials for transporting hydrogen can form hydrogen bonds of specific strength with hydrogen molecules, so quantifying intermolecular hydrogen bonding can help promote the transformation of energy structure towards a green and sustainable direction. BRIEF DESCRIPTION OF THE DRAWINGS

[0032] In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings required for use in the embodiments will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying creative work.

[0033] The drawings constituting a part of the present application are used to provide a further understanding of the present application. The illustrative embodiments and descriptions of the present application are used to explain the present application and do not constitute an improper limitation on the present application. In the drawings:

[0034] Figure 1 Flow chart of the molecular dynamics calculation method in an embodiment of the present invention.

[0035] Figure 2 This is a model for simulating the storage of water molecules inside the pores in the embodiments of the present invention.

[0036] Figure 3 It is the intermolecular hydrogen bond interaction energy curve quantified in the embodiment of the present invention. DETAILED DESCRIPTION

[0037] Various exemplary embodiments of the present invention will now be described in detail. This detailed description should not be considered as limiting the present invention, but should be understood as a more detailed description of certain aspects, features, and embodiments of the present invention.

[0038] It should be understood that the terms described in the present invention are only for describing special embodiments and are not intended to limit the present invention. In addition, for the numerical range in the present invention, it should be understood that each intermediate value between the upper and lower limits of the scope is also specifically disclosed. Each smaller range between the intermediate value in any stated value or stated range and any other stated value or intermediate value in the described range is also included in the present invention. The upper and lower limits of these smaller ranges can be independently included or excluded in the scope.

[0039] It will be apparent to those skilled in the art that various modifications and variations may be made to the specific embodiments of the present invention description without departing from the scope or spirit of the present invention. Other embodiments derived from the present invention description will be apparent to those skilled in the art. The present application description and examples are exemplary only.

[0040] The words “include,” “including,” “have,” “contain,” etc. used in this article are open-ended terms, meaning including but not limited to.

[0041] It should be noted that, in the absence of conflict, the embodiments and features in the embodiments of the present application can be combined with each other. The present application will be described in detail below with reference to the accompanying drawings and in combination with the embodiments.

[0042] like Figure 1 - Figure 3 As shown, in this embodiment, a molecular dynamics simulation method for quantifying the intermolecular hydrogen bond interaction energy is provided, including: establishing a molecular model corresponding to the molecule to be studied through molecular dynamics simulation software; constructing a unit cell composite model corresponding to the molecular model; determining the donor and acceptor of the molecule to be studied in the hydrogen bond interaction process; simulating the hydrogen bond interaction of the unit cell composite model based on preset environmental parameters and preset simulation time, and counting the key parameters in the hydrogen bond interaction simulation process, wherein the key parameters include equilibrium well depth parameters, hydrogen bond donor-acceptor atomic distance and hydrogen bond donor-acceptor atomic bond angle; calculating the hydrogen bond interaction energy based on the statistical key parameters to obtain the dynamic change data of the hydrogen bond interaction.

[0043] This embodiment discloses a molecular dynamics calculation method for quantifying intermolecular hydrogen bonding energy, which can be specifically divided into the following steps: first, a corresponding three-dimensional visualization process model is constructed through molecular dynamics simulation software, and then the numerical parameters required for quantifying intermolecular hydrogen bonding interaction energy are measured and obtained, and substituted into the hydrogen bonding interaction energy calculation model, and finally the quantified intermolecular hydrogen bonding interaction energy value is obtained. Quantifying the intermolecular hydrogen bonding interaction energy is conducive to revealing the microscopic process of the reaction, improving the understanding of hydrogen bonding energy and further explaining the reaction mechanism of microscopic phenomena; it is conducive to promoting energy innovation. In terms of battery performance optimization and hydrogen storage material development, quantifying intermolecular hydrogen bonding energy makes research more precise; it is conducive to predicting material performance changes and reducing research and development calculation costs.

[0044] The specific implementation steps of this embodiment include:

[0045] (1) Model construction: Use molecular dynamics simulation software to build the three-dimensional visual process model required for the research, simulate and study its process reaction, and use it as model data.

[0046] (2) Simulation environment setting: Under the restriction that the interaction of charge and van der Waals force must be centered on the nucleus, a suitable force field needs to be set to correctly predict the structure and bond energy of the measured structure. At the same time, the critical angle and critical distance for the formation of hydrogen bonds should be set during the simulation to ensure the accuracy of the subsequent hydrogen bond interaction energy quantification.

[0047] (3) Parameter calculation: The relevant parameters of the donor atoms and the acceptor atoms in the hydrogen bond interaction process are statistically analyzed by molecular dynamics simulation software, and the obtained parameters are input into the hydrogen bond calculation model to obtain the hydrogen bond interaction energy calculation model:

[0048]

[0049] Where: D hb is the equilibrium well depth parameter, in KJ / mol, R hb is the size parameter of hydrogen bond interaction, R DA is the distance between the donor and acceptor atoms, θ DHA are the bond angles between the hydrogen atom and its donor and acceptor.

[0050] In step (1) of constructing the required model, firstly, a new project file is created through the molecular dynamics simulation modeling software, and the corresponding molecular model is constructed according to different research purposes. Subsequently, for the molecular model that has been constructed, the built-in functional module similar to crystal plane cutting is called to further refine the basic unit of the model. After the basic unit is constructed, the combination layer function in the software is used to orderly splice each basic unit to form the target composite model according to the preset combination order and parameters. At this point, the composite model has the basic conditions for simulating and analyzing hydrogen bond interactions. Based on the research purpose of the molecular model, the donor atoms and acceptor atoms that produce hydrogen bonds can be further accurately locked, which provides key support for the subsequent in-depth study of hydrogen bond interaction energy.

[0051] In this embodiment, an appropriate force field is selected in the simulation environment of hydrogen bonding to accurately describe the interactions of specific atoms related to hydrogen bonding, and at the same time, the critical distance for hydrogen bonding formation is set as The critical angle is 30°.

[0052] Determination of calculation parameters: Determine the donors and acceptors in the hydrogen bond interaction process of the quantified action energy through the research content. Hydrogen bond donors usually refer to atoms or groups in molecules that can provide hydrogen bonds, usually hydrogen atoms as hydrogen bond donors. Hydrogen bond acceptors are atoms or groups in molecules that can accept hydrogen bonds, usually highly electronegative atoms such as (N, O, F) atoms, which will form linear hydrogen bonds with donors.

[0053] This embodiment calculates the interaction energy of intermolecular hydrogen bonds by molecular dynamics simulation, providing support for in-depth understanding of the nature of intermolecular forces, explanation and prediction of the chemical properties of interactions between substances, and other fields.

[0054] The specific implementation process of this embodiment includes:

[0055] The required model is built based on molecular dynamics simulation software, and the various motion states between molecules are simulated through the visualization model to determine the donor atoms and acceptor atoms in the hydrogen bond interaction process. The parameters required to quantify the hydrogen bond energy are further obtained. The hydrogen bond energy is only related to the hydrogen bond donor, acceptor, the distance between the two, and the corresponding bond angle. The required data obtained by building the model can be brought into the calculation model to quantify the hydrogen bond energy. Specifically including:

[0056] S1. First, build the required model through molecular dynamics simulation software, create a new model file, and build different visualization models required for different studies.

[0057] S2. Then, according to the requirements, the molecular model is constructed using the Build Cell command to construct the basic units of the molecular model required for the experimental simulation, and then the basic units are combined into the required composite model through the Cascading Cell command.

[0058] S3. At this point, the constructed composite model has the ability to simulate hydrogen bond interactions. The formation of hydrogen bonds is mainly based on the charge distribution between specific atoms. During the simulation process, the molecular dynamics simulation software can accurately determine which atomic pairs have the possibility of forming hydrogen bonds.

[0059] S4. At the same time, preset environmental parameters and set a suitable force field to correctly predict the changes in the measured structure and bond energy. In this way, when a hydrogen atom on a donor approaches an electronegative acceptor atom, all van der Waals and electrostatic interactions corresponding to the charges on each atom can be clearly included, and then the critical distance and critical angle of hydrogen bond formation can be further set, so that the parameters in the subsequent quantification of the interaction energy process can be accurately calculated and analyzed.

[0060] S5. Determine the donors and acceptors in the hydrogen bond interaction process through research content. Hydrogen bond donors usually refer to atoms or groups in molecules that can provide hydrogen bonds, usually hydrogen atoms as hydrogen bond donors. Hydrogen bond acceptors are atoms or groups in molecules that can accept hydrogen bonds, usually highly electronegative atoms such as (N, O, F) atoms. These atoms will form linear hydrogen bonds with donors.

[0061] S6. The relevant parameters of the donor and the acceptor in the hydrogen bond interaction process are statistically analyzed by molecular dynamics simulation software, and the above parameters are input into the hydrogen bond calculation model to obtain the hydrogen bond interaction energy calculation model:

[0062]

[0063] Where D hb is the equilibrium well depth parameter, in KJ / mol, R hb is the radius of the size of the hydrogen bond interaction, depending on the convention used to assign charges, R DA is the distance between the donor and acceptor atoms, θ DHA are the bond angles between the hydrogen atom and its donor and acceptor.

[0064] The above parameters are all in the process of visual simulation, and the changes of parameters can be recorded and exported through molecular dynamics simulation software throughout the process. During the simulation process, key parameters are continuously monitored, and factors such as simulation time are set to quantify the intermolecular hydrogen bond interaction energy of the whole process, which is convenient for subsequent research and analysis.

[0065] The idea of ​​this embodiment is to construct a visual research model through molecular dynamics simulation software, and obtain the required calculation parameters for the hydrogen bond interaction energy part under study in the molecular dynamics simulation software. Since the hydrogen bond interaction energy changes as the simulation process progresses, the molecular dynamics simulation software can record the dynamic changes of parameters such as the bond angle throughout the whole process. Therefore, the calculation model of this embodiment can quantify the interaction energy of hydrogen bonds between molecules throughout the whole process.

[0066] Specific examples of this embodiment include:

[0067] S1. First, establish the required model through molecular dynamics simulation software, create a new model project file, and then create a new H2O molecular model.

[0068] S2. Then, according to the research purpose, the constructed water molecule model is subjected to relevant module construction commands, so that the constructed water molecule model is further formed into a water molecule layer and saved for subsequent operations.

[0069] S3. Then, a channel wall model is constructed in the molecular dynamics simulation software. The structure file directory is found through the import function in the software, and the SiO2 unit cell file is selected to obtain the quartz unit cell. The unit cell file is cut into crystal planes. During the cutting operation, a suitable crystal plane needs to be selected. In this embodiment, the (100) crystal plane is selected. The starting position of the cutting and the thickness of the cross-sectional structure are input to obtain the desired crystal plane.

[0070] S4. Then, the cell expansion function in the software is used to expand the cell, the direction parameters of the cell expansion are set at the corresponding position, and the cell expansion operation is performed along the feasible direction displayed by the system.

[0071] S5. Finally, the slices after cutting and expanding the crystal surface are combined with the previously constructed water molecule layer to construct a layered structure, such as Figure 2 As shown, three molecular layers, upper, middle and lower, are selected, among which the wall model is used as the upper and lower layers, and the water molecule layer is placed in the middle layer, and finally a model simulating the storage of water molecules inside the pore is obtained.

[0072] S6. Determine the donor and acceptor in the hydrogen bond interaction process through research content. The hydrogen bond donor usually refers to the atom or group in the molecule that can provide hydrogen bonds. In this embodiment, the hydrogen bond donor is the hydrogen atom in the water molecule, because the hydrogen atom in the OH bond of the water molecule carries a partial positive charge, thereby forming a hydrogen bond.

[0073] S7. Hydrogen bond acceptors are atoms or groups from molecules that can accept hydrogen bonds. In the simulation, they are generally highly electronegative atoms such as (N, O, F) atoms. For this embodiment, they are generally oxygen atoms between water molecules or oxygen atoms on the SiO2 wall, because there are a large number of Si-O-Si bonds in the structure of SiO2, in which oxygen atoms have lone pairs of electrons and are highly electronegative, and can accept hydrogen bonds from hydrogen atoms in water molecules.

[0074] S8. In addition, in the setting of the modeling simulation environment, it is necessary to set the appropriate force field to accurately characterize and predict the structural characteristics and the degree of interaction. When the hydrogen atom on the donor in a certain molecular structure gradually approaches a highly electronegative acceptor atom, the simulation can carefully take into account all the van der Waals interactions and electrostatic interactions that accurately correspond to the charges carried by each atom, thereby promoting the subsequent calculation and simulation process and ensuring the accuracy and reliability of the molecular dynamics simulation research results. At the same time, when quantifying the hydrogen bond interaction energy, the critical distance and critical angle of hydrogen bond formation should be set to ensure the accuracy of subsequent data.

[0075] S9. After the environment is set, the interaction energy of hydrogen bonds is quantified. The calculation model of the interaction energy of hydrogen bonds is as follows:

[0076]

[0077] Where D hb is the equilibrium well depth parameter, in KJ / mol, R hb is the radius of the size of the hydrogen bond interaction, depending on the convention used to assign charges, R DA is the distance between the donor and acceptor atoms, θ DHA are the bond angles between the hydrogen atom and its donor and acceptor.

[0078] S10. Further statistics are performed on these hydrogen bond related parameters of the donor and the acceptor:

[0079] Equilibrium well depth parameter D hb :D hb is the equilibrium well depth of hydrogen bonding energy, and its value depends on the empirical value of the charge distribution convention.

[0080] The radius R of the hydrogen bond interaction hb : An empirical value that depends mainly on the charge distribution convention.

[0081] The distance R between the donor and acceptor atoms DA :In the molecular dynamics simulation software during the initial modeling, the measurement toolbar in the software is called out by specifying the operation path, the measurement tool is started, and the acceptor atom and the donor atom involved in the hydrogen bond formation are selected in the model space. The software can accurately give the distance parameter between the two, which is R DA .

[0082] The bond angle θ between a hydrogen atom and its donor and acceptor DHA :As in the above steps, call out the angle measurement tool in the measurement toolbar in the molecular dynamics modeling software, select the acceptor atom and donor atom of the hydrogen bond, and then measure the corresponding angle, which is the bond angle θ DHA .

[0083] S11. The above parameters are all in the process of visual simulation, and the entire process of parameter changes can be recorded and exported through molecular dynamics simulation software. During the simulation process, key parameters are continuously monitored, and factors such as simulation time are set to obtain the hydrogen bond interaction energy of the whole process, which is convenient for further research and analysis.

[0084] S12. By inserting the parameters into the calculation model, the quantitative data curve of the intermolecular hydrogen bond interaction energy obtained by molecular dynamics simulation is as follows: Figure 3 shown.

[0085] The present embodiment further provides a molecular dynamics simulation system for quantifying the intermolecular hydrogen bonding energy, comprising:

[0086] A model building module is used to establish a molecular model corresponding to the molecule to be studied through molecular dynamics simulation software; to construct a unit cell composite model corresponding to the molecular model; and to determine the donor and acceptor of the molecule to be studied in the process of hydrogen bond interaction;

[0087] The hydrogen bond interaction simulation module is used to simulate the hydrogen bond interaction of the unit cell composite model according to preset environmental parameters and preset simulation time, and to count the key parameters in the hydrogen bond interaction simulation process, wherein the key parameters include equilibrium well depth parameters, hydrogen bond donor-acceptor atomic distance and hydrogen bond donor-acceptor atomic bond angle; the hydrogen bond interaction energy is calculated based on the statistical key parameters to obtain the dynamic change data of the hydrogen bond interaction.

[0088] This embodiment can be implemented to further provide an electronic device, including a memory and a processor, wherein the memory is used to store a computer program, and the processor runs the computer program to enable the electronic device to perform the molecular dynamics simulation method for quantifying the intermolecular hydrogen bonding energy.

[0089] The present embodiment further provides a computer-readable storage medium storing a computer program, which, when executed by a processor, implements the molecular dynamics simulation method for quantifying the intermolecular hydrogen bonding energy.

[0090] Finally, it should be added that the above content is only a preferred embodiment based on the experimental simulation invention, and does not impose any form of limitation on the present invention. Although the present invention has been described in detail with respect to the arrangement scheme of this embodiment, technicians in the relevant field should understand that, based on the technical essence of the present invention, within the spirit and principles of the present invention, reference to this embodiment or simple use of the embodiment (such as the use of various formulas, the sequence of step scheme design, etc.), modification, equivalent replacement and improvement, etc., still fall within the scope of protection of the technical scheme of the present invention, and should not depart from the spirit and scope of the technical scheme of the present invention. The scope of protection of the patent of the present invention should be based on the attached claims.

Claims

1. A molecular dynamics simulation method for quantifying the intermolecular hydrogen bonding energy, characterized in that: include: Establish molecular models corresponding to the molecules to be studied through molecular dynamics simulation software; constructing a unit cell composite model corresponding to the molecular model; Identify the donors and acceptors in the hydrogen bonding interaction process of the molecules to be studied; Based on preset environmental parameters and preset simulation time, hydrogen bond interaction simulation is performed on the unit cell composite model, and key parameters in the hydrogen bond interaction simulation process are counted, wherein the key parameters include equilibrium well depth parameter, hydrogen bond donor acceptor atomic distance and hydrogen bond donor acceptor atomic bond angle; The interaction energy of hydrogen bonds is calculated based on statistical key parameters to obtain the dynamic change data of hydrogen bond interactions.

2. A molecular dynamics simulation method for quantifying intermolecular hydrogen bonding energy according to claim 1, characterized in that: The molecular model corresponding to the molecule to be studied is established by molecular dynamics simulation software, specifically including: Create a new model file in the molecular dynamics simulation software, and import or construct the molecular structure of the molecule to be studied; according to the preset research requirements, generate visualization models with different perspectives and different levels of detail to complete the construction of the molecular model.

3. A molecular dynamics simulation method for quantifying intermolecular hydrogen bonding energy according to claim 1, characterized in that: The step of constructing a unit cell composite model corresponding to the molecular model specifically includes: Constructing the molecular model into basic units based on a unit cell construction command and preset research requirements; The basic units are combined into a unit cell composite model through the stacking unit cell command.

4. A molecular dynamics simulation method for quantifying intermolecular hydrogen bonding energy according to claim 1, characterized in that: The determination of the donor and the acceptor of the molecule to be studied in the process of hydrogen bond interaction specifically includes: The visual model is used to simulate the various motion states of the molecules to be studied, and the donor atoms and acceptor atoms in the hydrogen bond interaction process are determined.

5. The molecular dynamics simulation method for quantifying intermolecular hydrogen bonding energy according to claim 1, characterized in that: The calculation of hydrogen bond interaction energy based on statistical key parameters specifically includes: Input the key statistical parameters into the hydrogen bond calculation model to calculate the hydrogen bond interaction energy: In the formula, E hb is the hydrogen bond interaction energy, D hb is the equilibrium well depth parameter, R hb is the radius of the size of the hydrogen bond interaction, depending on the convention used to assign charges, R DA is the distance between the donor and acceptor atoms, θ DHA are the bond angles between the hydrogen atom and its donor and acceptor.

6. A molecular dynamics simulation system for quantifying the energy of intermolecular hydrogen bonding, characterized in that: include: A model building module is used to build a molecular model corresponding to the molecule to be studied through molecular dynamics simulation software; constructing a unit cell composite model corresponding to the molecular model; Identify the donors and acceptors in the hydrogen bonding interaction process of the molecules to be studied; The hydrogen bond interaction simulation module is used to simulate the hydrogen bond interaction of the unit cell composite model according to preset environmental parameters and preset simulation time, and to count the key parameters in the hydrogen bond interaction simulation process, wherein the key parameters include equilibrium well depth parameters, hydrogen bond donor-acceptor atomic distance and hydrogen bond donor-acceptor atomic bond angle; the hydrogen bond interaction energy is calculated based on the statistical key parameters to obtain the dynamic change data of the hydrogen bond interaction.

7. An electronic device, characterized in that: The electronic device comprises a memory and a processor, wherein the memory is used to store a computer program, and the processor runs the computer program to enable the electronic device to perform a molecular dynamics simulation method for quantifying intermolecular hydrogen bonding energy according to any one of claims 1 to 5.

8. A computer-readable storage medium, characterized in that: The device stores a computer program, which, when executed by a processor, implements a molecular dynamics simulation method for quantifying intermolecular hydrogen bonding energy as described in any one of claims 1 to 5.

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