Method, device, storage medium and electronic device for determining chemical products

Abstract

The present application discloses a method, device, storage medium and electronic device for determining chemical products. The method includes: obtaining a target chemical reaction model; placing the target chemical reaction model in a reaction environment to perform a chemical reaction under the action of a reaction molecule force field, and obtaining an atomic structure reference in the target chemical reaction model during the chemical reaction; determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference, and determining the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship. Through the present application, the problem of the inability to accurately determine chemical products during a chemical reaction in the related art is solved.

Description

Technical Field

[0001] The present application relates to the field of chemical production, and in particular, to a method, device, storage medium and electronic device for determining a chemical product. Background Art

[0002] With the continuous development of the chemical industry, the number of chemical products required for industrial production has gradually increased, and the number of chemical reactions used has also increased. For example, in the process of producing polysilicon using trichlorosilane-hydrogen reduction method, a multi-component complex heat and mass transfer process is involved, which has the characteristics of high reaction temperature, many side reactions, low single-pass conversion rate, reversible main reaction, extremely fast reaction rate, extremely short intermediate state life, and extremely small reaction interface scale, which makes it difficult to accurately obtain the dynamic evolution law of the gas-solid interface during the efficient deposition of polysilicon. In order to improve the technical strength of the deposition process, it is necessary to obtain the complete chemical reaction mechanism of the deposition process. Similarly, carbon impurities are also produced in the synthesis process of trichlorosilane. In order to remove carbon-containing impurities in a targeted manner, a reaction-distillation process has been developed. Under the irradiation of ultraviolet light of a certain intensity, chlorine (Cl2) and CH3SiHCl2 are subjected to a chlorination reaction to convert CH3SiHCl2 into methylchlorosilane with a higher boiling point and a high chlorine content, and then the impurities are removed through a distillation process.

[0003] However, due to the short reaction time, fast speed and complex reaction of the above chemical reactions, it is difficult to directly obtain the dynamic evolution law of the chemical products in the above chemical reactions through current experimental means, resulting in the inability to accurately determine the intermediate process and intermediate products of the chemical reaction.

[0004] With respect to the problem in the related art that chemical products cannot be accurately determined during a chemical reaction, no effective solution has been proposed so far. Summary of the invention

[0005] The present application provides a method, device, storage medium and electronic device for determining a chemical product to solve the problem in the related art that chemical products cannot be accurately determined during a chemical reaction.

[0006] According to one aspect of the present application, a method for determining a chemical product is provided. The method includes: obtaining a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is minimum under the preset structure, wherein the first target molecule includes at least one of the following: trichlorosilane molecule, methyldichlorosilane molecule, and the target free radical includes at least one of the following: hydrogen free radical, chlorine free radical; under the action of a reaction molecule force field, placing the target chemical reaction model in a reaction environment for chemical reaction, and obtaining an atomic structure reference amount in the target chemical reaction model during the chemical reaction; determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference amount, and determining the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship.

[0007] Optionally, under the action of the reaction molecular force field, the target chemical reaction model is placed in a reaction environment to carry out a chemical reaction, and before obtaining the atomic structure reference quantity in the target chemical reaction model during the chemical reaction, the method also includes: obtaining the reaction molecular force field parameters and reaction parameters of the target chemical reaction model; generating a reaction molecular force field according to the reaction molecular force field parameters, and generating a reaction environment according to the reaction parameters.

[0008] Optionally, before obtaining the target chemical reaction model, the method also includes: constructing an initial first target molecule and a target free radical, and determining the structure of the initial first target molecule; optimizing the structure of the initial first target molecule through a reaction molecular force field to obtain a first target molecule; mixing the first target molecule and the target free radical according to a preset quantity, a preset ratio and a preset density to obtain a mixed gas; determining a microscopic distribution state of the mixed gas, and determining the microscopic distribution state as an initial chemical reaction model; optimizing the initial chemical reaction model to obtain a target chemical reaction model.

[0009] Optionally, optimizing the initial chemical reaction model to obtain the target chemical reaction model includes: setting convergence criteria and condition parameters; adjusting the geometric structure of the initial chemical reaction model according to the condition parameters until the initial chemical reaction model meets the convergence criteria to obtain the target chemical reaction model.

[0010] Optionally, the atomic structure reference quantity includes at least: a cutoff value of the atom-to-bond order, and atom-to-bond order information. The connection relationship between atoms in the target chemical reaction model is determined according to the atomic structure reference quantity, and the structure of the chemical product generated by the target chemical reaction model during the reaction is determined according to the connection relationship, including: determining the connection relationship between each atom according to the cutoff value and the bond order information to obtain multiple groups of connection relationships; grouping atoms with connection relationships into one group to obtain multiple groups of atoms and multiple ungrouped atoms; determining the molecules corresponding to each group of atoms according to the atom number in each group of atoms to obtain multiple molecules; and determining the structure of the chemical product according to the molecules corresponding to the target chemical reaction model and the ungrouped atoms.

[0011] Optionally, after determining the connection relationship between atoms in the target chemical reaction model based on the atomic structure reference, and determining the structure of the chemical product generated by the target chemical reaction model during the reaction based on the connection relationship, the method also includes: determining a preset period, and acquiring the structure of the chemical product according to the preset period to obtain the structure of multiple groups of chemical products; determining the difference information between the structures of different groups of chemical products, and determining the generation path of the chemical product based on the difference information.

[0012] Optionally, the atomic structure reference also includes: atomic coordinate information, atomic charge information. After determining the connection relationship between atoms in the target chemical reaction model based on the atomic structure reference, and determining the structure of chemical products generated by the target chemical reaction model during the reaction based on the connection relationship, the method also includes: determining the energy information between each atom in the target chemical reaction model based on the atomic coordinate information and the atomic charge information, wherein the energy information includes at least: dihedral distortion potential, van der Waals and Coulomb interaction potential.

[0013] Optionally, the target chemical reaction model also includes multiple second target molecules, wherein the second target molecules include at least one of the following: hydrogen molecules, chlorine molecules, and multiple first target molecules, multiple target free radicals and multiple second target molecules form the target chemical reaction model according to a preset structure.

[0014] Optionally, the reaction parameters include at least one of the following: boundary conditions, simulation calculation time, simulation time step, free relaxation temperature, free relaxation time, heating rate, target reaction temperature.

[0015] According to another aspect of the present application, a device for determining a chemical product is provided. The device includes: a first acquisition unit, used to acquire a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is minimum under the preset structure; a second acquisition unit, used to place the target chemical reaction model in a reaction environment under the action of a reaction molecule force field to perform a chemical reaction, and to acquire an atomic structure reference quantity in the target chemical reaction model during the chemical reaction; a first determination unit, used to determine the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference quantity, and to determine the structure of a chemical product generated by the target chemical reaction model during the reaction according to the connection relationship.

[0016] According to another aspect of an embodiment of the present invention, a computer storage medium is provided. The computer storage medium is used to store a program. When the program is executed, the device where the computer storage medium is located is controlled to execute a method for determining a chemical product.

[0017] According to another aspect of an embodiment of the present invention, an electronic device is provided, comprising a processor and a memory; the memory stores computer-readable instructions, and the processor is used to execute the computer-readable instructions, wherein the computer-readable instructions execute a method for determining a chemical product when executed.

[0018] Through the present application, the following steps are adopted: obtaining a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is the smallest under the preset structure, wherein the first target molecule includes at least one of the following: trichlorosilane molecule, methyldichlorosilane molecule, and the target free radical includes at least one of the following: hydrogen free radical, chlorine free radical; under the action of the reaction molecule force field, placing the target chemical reaction model in a reaction environment for chemical reaction, and obtaining the atomic structure reference amount in the target chemical reaction model during the chemical reaction; determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference amount, and determining the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship. The problem that the chemical product cannot be accurately determined in the chemical reaction process in the related art is solved. The chemical reaction is simulated by optimizing the first target molecule and the target free radical, and the simulation conditions are set according to the actual production conditions, so that the chemical products appearing in the chemical reaction process can be determined according to the simulation results, thereby achieving the effect of accurately determining the chemical products produced in different chemical reaction processes. BRIEF DESCRIPTION OF THE DRAWINGS

[0019] 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:

[0020] Figure 1 is a flow chart of a method for determining a chemical product according to an embodiment of the present application;

[0021] Figure 2 is a flow chart of an optional method for determining a chemical product provided in an embodiment of the present application;

[0022] Figure 3 is a flow chart of another optional method for determining a chemical product provided according to an embodiment of the present application;

[0023] Figure 4 It is a schematic diagram of a device for determining a chemical product provided according to an embodiment of the present application. DETAILED DESCRIPTION

[0024] 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.

[0025] In order to enable those skilled in the art to better understand the solution of the present application, the technical solution in the embodiments of the present application will be clearly and completely described below in conjunction with the drawings in the embodiments of the present application. Obviously, the described embodiments are only part of the embodiments of the present application, not all of the embodiments. Based on the embodiments in the present application, all other embodiments obtained by ordinary technicians in this field without creative work should fall within the scope of protection of the present application.

[0026] It should be noted that the terms "first", "second", etc. in the specification and claims of the present application and the above-mentioned drawings are used to distinguish similar objects, and are not necessarily used to describe a specific order or sequential order. It should be understood that the data used in this way can be interchanged where appropriate, so that the embodiments of the present application described here. In addition, the terms "including" and "having" and any of their variations are intended to cover non-exclusive inclusions, for example, a process, method, system, product or device comprising a series of steps or units is not necessarily limited to those steps or units clearly listed, but may include other steps or units that are not clearly listed or inherent to these processes, methods, products or devices.

[0027] In order to solve the problem that chemical products cannot be accurately determined during chemical reactions in the related art, the following methods have emerged in the related art:

[0028] Method 1: Density functional theory (DFT) was used to reveal the CuCl 2 The number of Cl vacancies on the (001) catalyst surface is related to the SiCl 4 Dissociation to SiHCl 3 The simulation results show that compared with no Cl vacancy and single Cl vacancy, CuCl with double Cl vacancy 2 The (001) catalyst showed high reactivity and selectivity, and the most likely reaction pathway was SiCl 4 →SiCl 3 +Cl+(H)→SiHCl 3 . Although the DFT simulation calculation method can obtain the reaction path and intermediate product distribution, it is necessary to preset the active sites and possible reaction paths and then eliminate the unreasonable reaction paths based on transition state calculations, which not only increases the difficulty of model construction, but also relies on the pre-set active sites and cannot fully obtain the chemical reaction information. Obviously, the accuracy of the reaction path finally obtained by the simulation calculation depends on the preset possible reaction path. In addition, the DFT simulation calculation method not only can simulate a small number of atoms, but also cannot obtain the chemical reaction information of the dynamic evolution of the simulation system as the reaction time increases.

[0029] Method 2: Using trichlorosilane and chlorine as raw materials, a continuous flow microchannel reactor was used to selectively remove methyldichlorosilane from trichlorosilane through photochlorination reaction. After investigating various factors, the optimal photochlorination reaction conditions were confirmed. The carbon atom concentration in the polycrystalline silicon product grown from trichlorosilane prepared under the optimal photochlorination reaction conditions can be less than 3×10 15 atoms / cm 3 , reaching the first-class electronic product index. Although this method verifies the feasibility of removing carbon impurity methylchlorosilane from high-purity trichlorosilane by photochlorination, the microscopic mechanism of the photochlorination process is not clear, and it cannot provide theoretical support for further optimization and improvement of the photochlorination process.

[0030] Based on this, the present application hopes to provide a solution that can solve the above-mentioned technical problems, the details of which will be described in the subsequent embodiments.

[0031] For the convenience of description, some nouns or terms involved in the embodiments of the present application are explained below:

[0032] Molecular force field: the basis of molecular simulation, which can describe various interactions between molecules.

[0033] Bond order: also known as bond sequence, a numerical value that represents the strength of the bond between two adjacent atoms.

[0034] Relaxation: refers to the process of gradually recovering from a certain state to a state of equilibrium.

[0035] According to an embodiment of the present application, a method for determining a chemical product is provided.

[0036] Figure 1 is a flow chart of a method for determining a chemical product according to an embodiment of the present application. Figure 1 As shown, the method comprises the following steps:

[0037] Step S102, obtaining a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is minimum under the preset structure, wherein the first target molecule includes at least one of the following: trichlorosilane molecule, methyldichlorosilane molecule, and the target free radical includes at least one of the following: hydrogen free radical, chlorine free radical.

[0038] Specifically, the chemical reaction model may be a simulation model for performing simulation experiments. For example, a model of trichlorosilane molecules and hydrogen radicals may be established in Materials Studio software, and a chemical reaction model may be obtained based on a combination of multiple trichlorosilane molecules and multiple hydrogen radicals.

[0039] It is also possible to establish models of trichlorosilane molecules, methyldichlorosilane molecules and chlorine free radicals in Materials Studio software, and obtain a chemical reaction model based on the combination of multiple trichlorosilane molecules, multiple methyldichlorosilane molecules and multiple chlorine free radicals.

[0040] In order to reduce the time cost consumed in the modeling process and improve the modeling efficiency, energy minimization calculations can be performed and the chemical reaction model can be optimized based on the calculation results, so that the overall energy of the chemical reaction model is less than the preset energy, thereby speeding up the construction of the model.

[0041] Before obtaining the chemical reaction model with the minimum energy, it is necessary to construct and optimize the reactants. Optionally, in the method for determining the chemical products provided in the embodiment of the present application, before obtaining the target chemical reaction model, the method also includes: constructing an initial first target molecule and a target free radical, and determining the structure of the initial first target molecule; optimizing the structure of the initial first target molecule by a reaction molecule force field to obtain the first target molecule; mixing the first target molecule and the target free radical according to a preset quantity, a preset ratio and a preset density to obtain a mixed gas; determining the microscopic distribution state of the mixed gas, and determining the microscopic distribution state as the initial chemical reaction model; optimizing the initial chemical reaction model to obtain the target chemical reaction model.

[0042] Specifically, the reactant model can be generated by reactant model construction software. For example, a single initial trichlorosilane molecule and H radical can be constructed in Materials Studio software, and a specific molecular force field can be used to obtain a completely optimized trichlorosilane molecule. For example, a reaction force field containing only Si / Cl / H elements can be selected to optimize the molecular structure of the trichlorosilane molecule, or a reaction force field containing more elements such as Si / C / Cl / H can be selected to optimize the molecular structure of the trichlorosilane molecule.

[0043] After obtaining trichlorosilane molecules and hydrogen free radicals, after setting the number of reactants, multiple trichlorosilane molecules and multiple hydrogen free radicals can be added to the target model container, and based on the principle of minimizing the total energy of the system, the trichlorosilane molecules and hydrogen free radicals are mixed according to a preset number, a preset ratio and a preset density to obtain an initial chemical reaction model. For example, SiHCl 3 The gas density of molecules and H radicals is 0.002 g / cm 3 Mixing, wherein SiHCl 3 The numbers of H radicals are 200 and 1200 respectively, thus obtaining the initial chemical reaction model.

[0044] It should be noted that in order to maintain the aggregation state of the gas phase, the density of the mixed gas should be less than 0.01g / cm 3 , and according to the actual production process, in order to promote the reaction, the SiHCl in the reaction model should be kept 3 The ratio to the number of H atoms should be less than 1:6.

[0045] After obtaining the initial chemical reaction model, the atomic distribution structure and the initial charge distribution of each atom can be optimized for the initial chemical reaction model, so as to obtain an optimized chemical reaction model of trichlorosilane. In this embodiment, by determining the number of reactants and mixing the reactants, reaction model parameters such as the number of reactants, reactant ratio, mixed gas density, reaction temperature, etc. can be flexibly set according to actual physical computing capabilities, which is convenient for simulation research on actual working conditions, thereby achieving the effect of accurately performing chemical reactions.

[0046] In order to improve the reaction accuracy and reaction efficiency of the chemical reaction model, the initial chemical reaction model can be further optimized. Optionally, in the method for determining the chemical product provided in the embodiment of the present application, the initial chemical reaction model is optimized to obtain the target chemical reaction model, including: setting convergence criteria and conditional parameters; adjusting the geometric structure of the initial chemical reaction model according to the conditional parameters until the initial chemical reaction model meets the convergence criteria to obtain the target chemical reaction model.

[0047] Specifically, the initial chemical reaction model can be input from the modeling software into the simulation software, and the convergence criteria and condition parameters can be set in the simulation software, such as LAMMPS software, wherein the condition parameters can include parameters such as the initial velocity of the atoms when moving, boundary conditions, etc. When the chemical model is optimized, the energy or force of the chemical model can be obtained according to a preset time interval. The convergence criterion can be the stopping tolerance of the energy, that is, the rate of change obtained by dividing the energy that changes in each time interval by the total energy of the model, or the stopping tolerance of the force, that is, the rate of change obtained by dividing the force that changes in each time interval by the total force of the model.

[0048] The system energy of the initial chemical model is minimized by continuously iteratively adjusting the atomic coordinates. When any one of the convergence criteria is met, the local potential energy of the initial chemical reaction model can be considered to be minimum, and the iterative calculation process is terminated to obtain a chemical reaction model with minimum local potential energy. That is, in the currently applied molecular force field, the atoms in the model are distributed according to the principle of minimizing the total energy of the system, completing the construction of the chemical reaction model, thereby obtaining a completely optimized chemical reaction model of trichlorosilane.

[0049] It should be noted that in order to ensure that the system meets the requirements of energy minimization, the stopping tolerance of energy and force in the convergence criterion should be set to ≤10 -10 .

[0050] Step S104, under the action of the reaction molecule force field, the target chemical reaction model is placed in a reaction environment to perform a chemical reaction, and an atomic structure reference quantity in the target chemical reaction model during the chemical reaction is obtained.

[0051] Specifically, the chemical model can be placed in the same molecular force field as the force field corresponding to the molecular structure modeling, or in a different force field, and the structure of the optimized chemical model can be maintained under the action of the force field. Furthermore, the reaction environment is set so that the chemical model performs a chemical reaction under the dual action of the molecular force field and the reaction environment, so that the chemical reaction performed by the chemical reaction model is the same as the reaction environment in which the reaction is performed in actual production.

[0052] It should be noted that when the chemical reaction model is reacting, the atomic structure reference quantity can be obtained through calculation software, so that the intermediate products in the reaction process can be determined through the atomic structure reference quantity.

[0053] In order to make the experimental environment closer to the real production environment, optionally, in the method for determining the chemical product provided in the embodiment of the present application, under the action of the reaction molecular force field, the target chemical reaction model is placed in a reaction environment for a chemical reaction, and before obtaining the atomic structure reference quantity in the target chemical reaction model during the chemical reaction, the method also includes: obtaining the reaction molecular force field parameters and reaction parameters of the target chemical reaction model; generating a reaction molecular force field according to the reaction molecular force field parameters, and generating a reaction environment according to the reaction parameters.

[0054] Specifically, before conducting a chemical reaction, it is necessary to set up the molecular force field where the chemical reaction model is located, and set the corresponding reaction parameters for the chemical reaction to meet the reaction conditions and simulate the actual production environment, thereby improving the accuracy of the results generated by the chemical reaction. The molecular force field can be a reaction force field containing only Si / C / Cl / H elements, or a reaction force field containing more elements such as Si / C / Cl / H.

[0055] In order to make the experimental environment closer to the real production environment and better monitor the reaction process so that the reaction can proceed normally, optionally, in the method for determining the chemical product provided in the embodiment of the present application, the reaction parameters include at least one of the following: boundary conditions, simulation calculation time, simulation time step, free relaxation temperature, free relaxation time, heating rate, target reaction temperature.

[0056] Specifically, the boundary conditions can be periodic boundary conditions in three directions, that is, in the reaction space constructed by the chemical reaction model, molecules and atoms are free to move as the reaction proceeds. When a molecule or atom moves in a certain direction and leaves the reaction space, an identical molecule or atom can enter from the opposite direction corresponding to the direction, so that the number of atoms in the reaction space remains unchanged. The simulation calculation time can include free relaxation time, heating time and constant temperature time. The free relaxation temperature is generally room temperature. The constant temperature reaction temperature includes but is not limited to 1000K, 1200K, 1300K and 1500K. The constant temperature reaction temperature can be set according to the actual simulation requirements. The free relaxation time includes but is not limited to 50ps. The constant temperature time is the duration of the preset chemical reaction.

[0057] Step S106, determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference, and determining the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship.

[0058] Specifically, the atomic structure reference quantity may include the connection information between atoms, the force information between atoms, etc., and the composition analysis of the molecule can be performed based on the connection information to determine the chemical products generated during the chemical reaction.

[0059] The method for determining chemical products provided in the embodiment of the present application is to obtain a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is the smallest under the preset structure, wherein the first target molecule includes at least one of the following: trichlorosilane molecule, methyldichlorosilane molecule, and the target free radical includes at least one of the following: hydrogen free radical, chlorine free radical; under the action of the reaction molecule force field, the target chemical reaction model is placed in a reaction environment for chemical reaction, and the atomic structure reference amount in the target chemical reaction model during the chemical reaction is obtained; the connection relationship between atoms in the target chemical reaction model is determined according to the atomic structure reference amount, and the structure of the chemical product generated by the target chemical reaction model during the reaction is determined according to the connection relationship. The problem that chemical products cannot be accurately determined in the chemical reaction process in the related art is solved. The chemical reaction is simulated by the optimized first target molecule and target free radical, and the simulation conditions are set according to the actual production conditions, so that the chemical products appearing in the chemical reaction process can be determined according to the simulation results, thereby achieving the effect of accurately determining the chemical products produced in different chemical reaction processes.

[0060] In order to accurately obtain the chemical products generated during the chemical reaction, optionally, in the method for determining the chemical products provided in the embodiment of the present application, the atomic structure reference quantity includes at least: a cutoff value of the atom-to-bond order, and atom-to-bond order information. The connection relationship between atoms in the target chemical reaction model is determined according to the atomic structure reference quantity, and the structure of the chemical products generated by the target chemical reaction model during the reaction is determined according to the connection relationship, including: determining the connection relationship between each atom according to the cutoff value and the bond order information to obtain multiple groups of connection relationships; grouping atoms with connection relationships into one group to obtain multiple groups of atoms and multiple ungrouped atoms; determining the molecules corresponding to each group of atoms according to the atom number in each group of atoms to obtain multiple molecules; and determining the structure of the chemical product according to the molecules corresponding to the target chemical reaction model and the ungrouped atoms.

[0061] Specifically, the bond order file output by the simulation software can be used to screen out all the atomic numbers and bond order values ​​of the atoms that form bonds, and then compare and analyze the bond order values ​​between atoms with the corresponding bond order cutoff values. Only when the bond order value is greater than the bond order cutoff value, it is considered that the atoms are bonded, and the numbers and bond order values ​​of all atoms currently bonded to the tracked atom are output to determine the bonding situation. After all atoms are determined, atoms with a connection relationship can be grouped together, so as to determine the chemical composition elements contained in the current state of the chemical reaction model according to the grouping situation, thereby determining the product of the chemical reaction.

[0062] For example, the atomic pair bond order information and bond order cutoff value at a certain simulation time can be used to determine that the atomic pair bond order values ​​between one Si-H atom pair and three Si-Cl atoms are greater than the corresponding atomic pair bond order cutoff values. At the same time, it can be determined whether the atomic numbers of the Si atoms connected to the H atom and the Cl atom are the same. If the atomic numbers of the Si atoms are the same, it can be determined that the above five atoms are a group, and it can be determined that the group of atoms is composed of SiHCl. 3 Molecules, so that the connection relationship between all atoms in the chemical reaction model can be determined, so as to obtain all chemical products in the chemical reaction model, and compare with the chemical products at the previous simulation moment to obtain the chemical reaction equation and chemical products at the current simulation moment.

[0063] After the reaction products are determined, the chemical reaction path can also be determined based on the products at different times. Optionally, in the method for determining chemical products provided in the embodiment of the present application, after determining the connection relationship between atoms in the target chemical reaction model based on the atomic structure reference, and determining the structure of the chemical product generated by the target chemical reaction model during the reaction based on the connection relationship, the method also includes: determining a preset period, and obtaining the structure of the chemical product according to the preset period to obtain the structure of multiple groups of chemical products; determining the difference information between the structures of different groups of chemical products, and determining the generation path of the chemical product based on the difference information.

[0064] Specifically, a cycle can be set based on the simulation calculation time, and the atomic structure reference quantity included in the chemical reaction model can be performed according to the cycle, so as to obtain multiple groups of chemical products within the reaction time according to the cycle.

[0065] Furthermore, after obtaining multiple groups of chemical products, the chemical product generation path can be determined according to the time and the type of chemical products. For example, the chemical products in the first second include H atoms and SiHCl. 3 Molecules, chemical products of the second second are SiH 2 Cl 2 and Cl atoms, the chemical reaction can be determined to be SiHCl through the above chemical products3 Molecular dechlorination and SiHCl 2 The molecular hydrogenation can then determine the pathways for the formation of chemical products.

[0066] Optionally, in the method for determining chemical products provided in an embodiment of the present application, the atomic structure reference also includes: atomic coordinate information, atomic charge information. After determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference, and determining the structure of the chemical products generated by the target chemical reaction model during the reaction according to the connection relationship, the method also includes: determining the energy information between each atom in the target chemical reaction model according to the atomic coordinate information and the atomic charge information, wherein the energy information includes at least: dihedral distortion potential, van der Waals and Coulomb interaction potential.

[0067] Specifically, the position information between each atom can be determined based on the atomic coordinate information and atomic charge information in the atomic structure reference, and the energy contained in the atom can be obtained based on the interaction force between the atoms. For example, the dihedral angle distortion potential, van der Waals and Coulomb interaction potential, etc. can be obtained, so that the overall evolution of the distribution of intermediate chemical products generated during the chemical reaction can be analyzed based on the atomic position information and force information.

[0068] In order to determine the influence of molecules and free radicals with the same elements on chemical reactions during chemical reactions, optionally, in the method for determining chemical products provided in an embodiment of the present application, the target chemical reaction model also includes multiple second target molecules, wherein the second target molecules include at least one of the following: hydrogen molecules, chlorine molecules, and multiple first target molecules, multiple target free radicals and multiple second target molecules form the target chemical reaction model according to a preset structure.

[0069] Specifically, hydrogen molecules can be added as reference variables in the chemical reaction model, so that it is closer to the production conditions in actual production, and the difference between hydrogen radicals and hydrogen molecules can be judged. For example, after the model introduces hydrogen molecules, the reaction amount of trichlorosilane decreases within the same reaction time, which shows that hydrogen radicals can quickly reproduce the chemical reaction process of the reaction system and do not need to be simulated at a higher reaction temperature.

[0070] It should be noted that, in the case of adding hydrogen molecules, the hydrogen molecules need to be subjected to the same optimization operation as the trichlorosilane molecules, so as to improve the accuracy of the chemical reaction model.

[0071] Figure 2 is a flow chart of an optional method for determining a chemical product according to an embodiment of the present application, such as Figure 2 As shown:

[0072] First, construct a single SiHCl3 , H 2 Molecules and H radicals; wait for SiHCl 3 and H 2 After the molecules were optimized by the Universal force field, the SiHCl 3 and H 2 The density of the molecule is 0.002 g / cm 3 Mixing, wherein SiHCl 3 , H 2 The number of H radicals is 200, 0 and 1200 respectively, and the initial reaction model is obtained (the model space is: ); the initial structure of the chemical reaction model is optimized based on the energy minimization principle by the calculation of the Minimize module of the LAMMPS software, and the initial charge distribution of each atom is optimized to obtain the final reaction model; the total number of atoms contained in the reaction model is 2200; the boundary conditions and NVT ensemble that are periodic in three directions are applied, and the reaction parameters such as the free relaxation temperature, free relaxation time, heating rate, and simulation time step of the reaction system are set to 300K, 50ps, 10K / ps, and 0.2fs, respectively, so as to complete the formulation of the simulation strategy. The simulation system is stopped after a constant temperature reaction of 1000ps at a reaction temperature of 1200K. During the simulation process, the bond order information between atoms, the coordinate information of atoms, and the values ​​of various energy items of the system are output every 1000step (0.2ps). The simulation results show that introducing H radicals into the reaction model can quickly reproduce the chemical reaction process of the simulation system. The values ​​of each energy item show different dynamic evolution trends as the reaction proceeds, and the dynamic changes in the distribution of intermediate products during the evolution of the simulation system can be inferred from the dynamic evolution trends of the energy items.

[0073] Figure 3 is a flow chart of another optional method for determining a chemical product according to an embodiment of the present application, such as Figure 3 As shown:

[0074] First, a single Cl radical, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 Molecules; waiting for Cl 2 、SiHCl 3 and CH 3 SiHCl 2 After the molecules were optimized by the Universal force field, the Cl radical, Cl2 、SiHCl 3 and CH 3 SiHCl 2 The density of the molecule is 0.0002 g / cm 3 Mixing, where Cl radicals, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 The number of molecules is 600, 4700, 100 and 100 respectively, and the initial reaction model (the total number of atoms is 11300) is obtained; the initial structure of the chemical reaction model is optimized based on the energy minimization principle by the calculation of the Minimize module of the LAMMPS software, and the initial charge distribution of each atom is optimized to obtain the final reaction model; the boundary conditions and NVT ensemble with periodicity in three directions are applied, and the reaction parameters such as the free relaxation temperature, free relaxation time and simulation time step of the reaction system are set to 300K, 50ps and 0.1fs respectively. The simulation system is stopped after a constant temperature reaction of 1000ps at a reaction temperature of 373K. During the simulation process, the bond order information between atoms, the coordinate information of atoms and the values ​​of various energy items of the system are output every 1000steps (0.1ps); the simulation results show that due to the small amount of Cl radicals introduced in the reaction model, the rapid reproduction effect of the chemical reaction of the simulation system due to the introduction of Cl radicals cannot be obviously observed, and the reaction system preferentially undergoes SiHCl 3 The chlorination reaction, and through the intermediate product SiHCl 4 After the evolution of 4 , while the carbon impurity molecule CH 3 SiHCl 2 There is basically no change in the evolution of the simulated system; these simulation results show that although the carbon impurity molecule CH 3 SiHCl 2 With higher energy, chlorination reaction may occur, but because CH 3 SiHCl 2 The probability of the molecule encountering the Cl free radical during the evolution of the reaction system is small and the chlorination reaction cannot occur. Therefore, when optimizing the photochlorination impurity removal process, it is necessary to control the wavelength and intensity of the light source so that more Cl 2 The dissociation of the molecule into Cl radicals is beneficial to increase the carbon impurity molecule CH 3 SiHCl 2 removal rate.

[0075] Example 1 is an optional method for determining a chemical product, SiHCl3 , H 2 The mixed reaction was carried out when the number of H radicals was 200, 100 and 1000, respectively.

[0076] First, construct a single SiHCl 3 , H 2 Molecules and H radicals; wait for SiHCl 3 and H 2 After the molecules were optimized by the Universal force field, the SiHCl 3 and H 2 The density of the molecule is 0.001 g / cm 3 Mixing, wherein SiHCl 3 , H 2 The number of H radicals is 200, 100 and 1000 respectively, and the initial reaction model is obtained. The initial structure of the chemical reaction model was calculated by the Minimize module of the LAMMPS software, and the atomic distribution structure and the initial charge distribution of each atom were optimized based on the principle of energy minimization to obtain the final reaction model; the total number of atoms contained in the reaction model is 2200; the boundary conditions and NVT ensemble with periodicity in three directions were applied, and the reaction parameters such as the free relaxation temperature, free relaxation time, heating rate, and simulation time step of the reaction system were set to 300K, 50ps, 8K / ps, and 0.2fs, respectively. The simulation system was stopped after a constant temperature reaction of 1000ps at a reaction temperature of 1000K. During the simulation process, the bond order information between atoms, the coordinate information of atoms, and the values ​​of various energy items of the system were output every 1000 steps (0.2ps). The simulation results show that the introduction of H radicals into the reaction model can significantly accelerate the chemical reaction process of the simulation system. The reactant SiHCl 3 Both SiHCl molecules and H radicals are consumed in large quantities in the initial reaction stage. As the reaction system evolves, 3 The number of molecules and H radicals showed an evolutionary trend of first decreasing and then fluctuating around a certain equilibrium value, and the fluctuation equilibrium value of H radicals was close to 0. However, H 2 The number of molecules showed a trend of increasing first and then remaining basically unchanged as the reaction system evolved. 2 The molecule is relatively stable. On the other hand, it shows that H 2 The molecule is mainly an intermediate product formed by the bonding of two H free radicals.

[0077] Example 2 is an optional method for determining a chemical product, SiHCl 3 , H 2The mixed reaction was carried out when the number of H radicals was 200, 200 and 800, respectively.

[0078] First, construct a single SiHCl 3 , H 2 Molecules and H radicals; wait for SiHCl 3 and H 2 After the molecules were optimized by the Universal force field, the SiHCl 3 and H 2 The density of the molecule is 0.005 g / cm 3 Mix and obtain the initial reaction model The initial structure of the chemical reaction model was optimized based on the energy minimization principle by the Minimize module of LAMMPS software, and the initial charge distribution of each atom was optimized to obtain the final reaction model. The total number of atoms contained in the reaction model was 2200. The boundary conditions and NVT ensemble were periodic in three directions, and the reaction parameters such as free relaxation temperature, free relaxation time, heating rate, and simulation time step of the reaction system were set to 300K, 50ps, 5K / ps, and 0.25fs, respectively. The simulation system was subjected to a constant temperature reaction at a reaction temperature of 1500K for 1000ps, and then the evolution of the simulation system was stopped. During the simulation process, the bond order information between atoms, the coordinate information of atoms, and the values ​​of various energy items of the system were output every 1000steps (0.25ps). The simulation results show that the introduction of H free radicals into the reaction model can quickly reproduce the chemical reaction process of the simulation system, and the main intermediate product produced during the evolution of the reaction system is H 2 、HCl、SiH 2 Cl 2 、SiH 4 etc., among which H 2 A molecule is both a reactant and an intermediate.

[0079] Example 3 is an optional method for determining a chemical product, SiHCl 3 , H 2 The mixed reaction was carried out when the number of H radicals was 200, 0 and 1600, respectively.

[0080] First, construct a single SiHCl 3 , H 2 Molecules and H radicals; wait for SiHCl 3 and H 2 After the molecules were optimized by the Universal force field, the SiHCl3 and H 2 The density of the molecule is 0.003 g / cm 3 Mixing, wherein SiHCl 3 , H 2 The number of H radicals is 200, 0 and 1600 respectively, and the initial reaction model is obtained. The initial structure of the chemical reaction model was optimized based on the energy minimization principle by the Minimize module of LAMMPS software, and the initial charge distribution of each atom was optimized to obtain the final reaction model. The total number of atoms contained in the reaction model is 2600. The boundary conditions and NVT ensemble with periodicity in three directions were applied, and the reaction parameters such as free relaxation temperature, free relaxation time, heating rate, and simulation time step of the reaction system were set to 300K, 50ps, 5K / ps, and 0.2fs, respectively. The simulation system was stopped after a constant temperature reaction of 1000ps at a reaction temperature of 1300K. During the simulation process, the bond order information between atoms, the coordinate information of atoms, and the values ​​of various energy items of the system were output every 1000steps (0.2ps). The simulation results show that the introduction of H radicals into the reaction model can quickly reproduce the chemical reaction process of the simulation system. Silane SiH 4 The main formation pathway of the molecule is: SiH 4 Cl molecule dechlorination, SiH 5 Molecular dehydrogenation, H radical attacks SiH 4 Cl molecules, HCl attack SiH 4 Cl molecules and H radicals attack SiH 5 Among them, in the reaction stage where the simulated reaction time is less than 100ps, the main thing that occurs is the H radical attack on SiH 4 The reaction path of Cl molecules, which reacts to form SiH 4 At the same time, HCl molecules are also formed, which is why the number of HCl molecules shows a clear increasing trend in the initial stage of the reaction.

[0081] Example 4 is an optional method for determining chemical products, which are Cl free radicals, SiHCl 3 and CH 3 SiHCl 2 Mixing reactions were performed when the number of molecules was 10,000, 100, and 100, respectively.

[0082] First, construct a single Cl radical, SiHCl 3 and CH 3 SiHCl 2 Molecules; SiHCl 3 and CH 3 SiHCl2 After the molecules were optimized by the Universal force field, the Cl radical, SiHCl 3 and CH 3 SiHCl 2 The density of the molecule is 0.0001 g / cm 3 Mixing, where Cl radicals, SiHCl 3 and CH 3 SiHCl 2 The number of molecules was 10000, 100 and 100 respectively, and the initial reaction model (the total number of atoms was 11300) was obtained; the initial structure of the chemical reaction model was optimized based on the energy minimization principle by the Minimize module of the LAMMPS software, and the initial charge distribution of each atom was optimized to obtain the final reaction model; the boundary conditions and NVT ensemble with periodicity in three directions were applied, and the reaction parameters such as the free relaxation temperature, free relaxation time and simulation time step of the reaction system were set to 300K, 50ps and 0.2fs respectively. The simulation system was subjected to a constant temperature reaction at a reaction temperature of 423K for 1000ps and then the evolution of the simulation system was stopped. During the simulation process, the bond order information between atoms, the coordinate information of atoms and the values ​​of various energy items of the system were output every 1000steps (0.2ps); the simulation results show that compared with the system without the introduction of Cl radicals, the introduction of Cl radicals in the simulation system will disconnect CH 3 SiHCl 2 The occurrence time of the elementary reaction of the Si-H bond in the molecule was advanced by 120ps, indicating that the introduction of Cl radicals can reproduce the photochlorination reaction process more quickly, and the reaction system preferentially undergoes SiHCl 3 The chlorination reaction, and through the intermediate product SiHCl 4 After the evolution of 4 , while the carbon impurity molecule CH 3 SiHCl 2 There is basically no change in the evolution of the simulated system; these simulation results show that high enough energy is required to make the carbon impurity molecule CH 3 SiHCl 2 Chlorination reaction occurs. Therefore, when optimizing the photochlorination impurity removal process, it is necessary to control the reaction temperature.

[0083] Example 5 is an optional method for determining chemical products, which are Cl free radicals, Cl 2 、SiHCl 3 and CH 3 SiHCl 2Mixing reactions were performed with the number of molecules being 9400, 300, 100, and 100, respectively.

[0084] First, a single Cl radical, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 Molecules; waiting for Cl 2 、SiHCl 3 and CH 3 SiHCl 2 After the molecules were optimized by the Universal force field, the Cl radical, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 The density of the molecule is 0.0002 g / cm 3 Mixing, where Cl radicals, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 The number of molecules was 9400, 300, 100 and 100 respectively, and the initial reaction model (the total number of atoms was 11300) was obtained; the initial structure of the chemical reaction model was optimized based on the energy minimization principle by the Minimize module of the LAMMPS software, and the initial charge distribution of each atom was optimized to obtain the final reaction model; the boundary conditions and NVT ensemble with periodicity in three directions were applied, and the reaction parameters such as the free relaxation temperature, free relaxation time and simulation time step of the reaction system were set to 300K, 50ps and 0.1fs respectively. The simulation system was stopped after a constant temperature reaction of 1000ps at a reaction temperature of 373K. During the simulation process, the bond order information between atoms, the coordinate information of atoms and the values ​​of various energy items of the system were output every 1500steps (0.15ps); the simulation results show that the reaction system preferentially undergoes SiHCl 3 The chlorination reaction, and through the intermediate product SiHCl 4 After the evolution of 4 , carbon impurity molecule CH 3 SiHCl 2 The chlorination reaction proceeds through an unstable intermediate product CH 4 SiCl 3 The evolution of high-chlorosilane CH 3 SiCl 3 ; These simulation results show that the carbon impurity molecule CH 3SiHCl 2 Chlorination reaction can be carried out under reaction conditions with sufficiently high energy and a sufficient number of Cl radicals. Therefore, when optimizing the photochlorination impurity removal process, it is necessary to control the reaction temperature and the number of Cl radicals that can be generated in the reaction system.

[0085] Example 6 is an optional method for determining chemical products, which are Cl free radicals, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 Mixing reactions were performed with the number of molecules being 5000, 2500, 100, and 100, respectively.

[0086] First, a single Cl radical, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 Molecules; waiting for Cl 2 、SiHCl 3 and CH 3 SiHCl 2 After the molecules were optimized by the Universal force field, the Cl radical, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 The density of the molecule is 0.0005 g / cm 3 Mixing, where Cl radicals, Cl 2 、SiHCl 3 and CH 3 SiHCl 2 The number of molecules was 5000, 2500, 100 and 100 respectively, and the initial reaction model (the total number of atoms was 11300) was obtained; the initial structure of the chemical reaction model was optimized based on the energy minimization principle by the Minimize module of the LAMMPS software, and the initial charge distribution of each atom was optimized to obtain the final reaction model; the boundary conditions and NVT ensemble with periodicity in three directions were applied, and the reaction parameters such as the free relaxation temperature, free relaxation time and simulation time step of the reaction system were set to 300K, 50ps and 0.15fs respectively. The simulation system was stopped after a constant temperature reaction of 1000ps at a reaction temperature of 423K. During the simulation process, the bond order information between atoms, the coordinate information of atoms and the values ​​of various energy items of the system were output every 1000steps (0.15ps); the simulation results show that the introduction of Cl radicals in the reaction model resulted in the disconnection of CH3 SiHCl 2 The time for the elementary reaction of Si-H bond in the molecule to occur is similar to that when only 5000 Cl 2 The simulation system of the molecule was 110ps earlier than that of the original system, indicating that the introduction of Cl radicals accelerated the photochlorination process, and the reaction system preferentially produced carbon impurity molecules CH 3 SiHCl 2 The chlorination reaction proceeds through an unstable intermediate product CH 4 SiCl 3 The evolution of high-chlorosilane CH 3 SiCl 3 , while SiHCl 3 The molecules did not undergo any changes during the evolution of the simulation system; these simulation results show that when there is an appropriate amount of Cl radicals in the reaction system, even at a low reaction temperature, the carbon impurity molecule CH 3 SiHCl 2 Therefore, when optimizing the photochlorination impurity removal process, after adjusting the wavelength and light intensity of the light source so that there is an appropriate amount of Cl free radicals in the reaction system, the reaction temperature can be appropriately lowered.

[0087] Through the above method embodiments, the method for determining chemical products provided by the present application has the following advantages compared with the prior art: large model scale: the number of atoms contained in the model can reach the order of 10,000, which is much larger than the scale of the model constructed based on quantum chemistry methods (about 100 atoms); easy model operation: the present invention does not require pre-setting of active sites and reaction paths, which not only reduces the difficulty of the model construction process and increases the ease of operation, but also can obtain chemical reaction process information that is closer to the intrinsic nature; high model accuracy: in order to increase the accuracy of the simulation results and realize the simulation of a larger reaction space, the reaction model adopts boundary conditions that are periodic in three directions; high modeling efficiency: by applying a specific method for energy minimization calculation, the time cost consumed in the modeling process is effectively reduced; flexible model parameters: the setting of model parameters in the modeling process is very flexible and can be changed according to the characteristics of the simulation system. By changing the model parameters, such as the number of reactants and the ratio of reactants, the influence of various actual working conditions on the simulation system can be examined; the scope of application is wide: the model construction and simulation calculation method are suitable for describing the gas phase thermal decomposition and reduction process, the photochlorination impurity removal reaction process, including but not limited to trichlorosilane and methyldichlorosilane molecules, and it is only necessary to replace the reactant molecules and related free radicals according to the corresponding simulation system; the model has a wide range of uses: the present invention is not only suitable for studying the elementary reactions and intermediate products formed in the thermal decomposition and reduction process of trichlorosilane, the elementary reactions and intermediate products formed in the photochlorination impurity removal reaction of trichlorosilane, but also can be used to study the dynamic evolution trend of various energy items in these microscopic reaction processes or track the motion trajectory of specific atoms, the bond formation and breaking conditions with other atoms and other physical quantities of interest, and has the advantage of being able to quickly reproduce the chemical reaction process due to the addition of free radicals.

[0088] It should be noted that the steps shown in the flowcharts of the accompanying drawings can be executed in a computer system such as a set of computer executable instructions, and that, although a logical order is shown in the flowcharts, in some cases, the steps shown or described can be executed in an order different from that shown here.

[0089] The embodiment of the present application also provides a device for determining a chemical product. It should be noted that the device for determining a chemical product in the embodiment of the present application can be used to execute the method for determining a chemical product provided in the embodiment of the present application. The device for determining a chemical product provided in the embodiment of the present application is introduced below.

[0090] Figure 4 Schematic diagram of a device for determining a chemical product according to an embodiment of the present application. Figure 4 As shown, the device includes: a first acquiring unit 41, a second acquiring unit 42, and a first determining unit 43.

[0091] The first acquisition unit 41 is used to acquire a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is minimum under the preset structure, wherein the first target molecule includes at least one of the following: trichlorosilane molecule, methyldichlorosilane molecule, and the target free radical includes at least one of the following: hydrogen free radical, chlorine free radical.

[0092] The second acquisition unit 42 is used to place the target chemical reaction model in a reaction environment to perform a chemical reaction under the action of the reaction molecule force field, and to obtain atomic structure reference quantities in the target chemical reaction model during the chemical reaction.

[0093] The first determining unit 43 is used to determine the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference amount, and determine the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship.

[0094] The device for determining chemical products provided in the embodiment of the present application obtains a target chemical reaction model through a first acquisition unit 41, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is the smallest under the preset structure, wherein the first target molecule includes at least one of the following: trichlorosilane molecule, methyldichlorosilane molecule, and the target free radical includes at least one of the following: hydrogen free radical, chlorine free radical. Under the action of the reaction molecule force field, the second acquisition unit 42 places the target chemical reaction model in a reaction environment for chemical reaction, and obtains the atomic structure reference amount in the target chemical reaction model during the chemical reaction. The first determination unit 43 determines the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference amount, and determines the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship. The problem that the chemical product cannot be accurately determined in the chemical reaction process in the related art is solved. The chemical reaction is simulated by optimizing the first target molecule and the target free radical, and the simulation conditions are set according to the actual production conditions, so that the chemical products appearing in the chemical reaction process can be determined according to the simulation results, thereby achieving the effect of accurately determining the chemical products produced in different chemical reaction processes.

[0095] Optionally, in the device for determining chemical products provided in an embodiment of the present application, the device also includes: a third acquisition unit, used to acquire reaction molecule force field parameters and reaction parameters of the target chemical reaction model; a generation unit, used to generate a reaction molecule force field according to the reaction molecule force field parameters, and generate a reaction environment according to the reaction parameters.

[0096] Optionally, in the device for determining chemical products provided in the embodiment of the present application, the device also includes: a construction unit, used to construct an initial first target molecule and a target free radical, and determine the structure of the initial first target molecule; a first optimization unit, used to optimize the structure of the initial first target molecule through a reaction molecular force field to obtain a first target molecule; a mixing unit, used to mix the first target molecule and the target free radical according to a preset quantity, a preset ratio and a preset density to obtain a mixed gas; a second determination unit, used to determine the microscopic distribution state of the mixed gas, and determine the microscopic distribution state as an initial chemical reaction model; a second optimization unit, used to optimize the initial chemical reaction model to obtain a target chemical reaction model.

[0097] Optionally, in the chemical product determination device provided in an embodiment of the present application, the second optimization unit includes: a setting module for setting convergence criteria and condition parameters; an adjustment module for adjusting the geometric structure of the initial chemical reaction model according to the condition parameters until the initial chemical reaction model meets the convergence criteria to obtain the target chemical reaction model.

[0098] Optionally, in the device for determining the chemical product provided in the embodiment of the present application, the atomic structure reference quantity includes at least: a cutoff value of the atom-to-bond order and atom-to-bond order information, and the first determination unit 43 includes: a first determination module, used to determine the connection relationship between each atom according to the cutoff value and the bond order information, and obtain multiple groups of connection relationships; a grouping module, used to group atoms with a connection relationship into a group, and obtain multiple groups of atoms and multiple ungrouped atoms; a second determination module, used to determine the molecules corresponding to each group of atoms according to the atomic number in each group of atoms, and obtain multiple molecules; a third determination module, used to determine the structure of the chemical product according to the molecules corresponding to the target chemical reaction model and the ungrouped atoms.

[0099] Optionally, in the chemical product determination device provided in the embodiment of the present application, the device also includes: a third determination unit, used to determine a preset period, and obtain the structure of the chemical product according to the preset period to obtain the structure of multiple groups of chemical products; a fourth determination unit, used to determine the difference information between the structures of different groups of chemical products, and determine the generation path of the chemical product based on the difference information.

[0100] Optionally, in the device for determining chemical products provided in an embodiment of the present application, the atomic structure reference also includes: atomic coordinate information, atomic charge information, and the device also includes: a fifth determination unit, which determines the energy information between each atom in the target chemical reaction model based on the atomic coordinate information and the atomic charge information, wherein the energy information includes at least: dihedral angle distortion potential, van der Waals and Coulomb interaction potential.

[0101] Optionally, in the chemical product determination device provided in an embodiment of the present application, the target chemical reaction model also includes multiple second target molecules, wherein the second target molecules include at least one of the following: hydrogen molecules, chlorine molecules, and multiple first target molecules, multiple target free radicals and multiple second target molecules form the target chemical reaction model according to a preset structure.

[0102] Optionally, in the device for determining chemical products provided in an embodiment of the present application, the reaction parameters include at least one of the following: boundary conditions, simulation calculation time, simulation time step, free relaxation temperature, free relaxation time, heating rate, and target reaction temperature.

[0103] The above-mentioned chemical product determination device includes a processor and a memory. The above-mentioned first acquisition unit 41, second acquisition unit 42, first determination unit 43, etc. are all stored in the memory as program units, and the processor executes the above-mentioned program units stored in the memory to realize corresponding functions.

[0104] The processor includes a kernel, which retrieves the corresponding program unit from the memory. One or more kernels can be set, and the problem of being unable to accurately determine chemical products during a chemical reaction in the related art is solved by adjusting kernel parameters.

[0105] The memory may include non-permanent memory in a computer-readable medium, random access memory (RAM) and / or non-volatile memory, such as read-only memory (ROM) or flash RAM, and the memory includes at least one memory chip.

[0106] An embodiment of the present application further provides a computer storage medium, which is used to store a program, wherein when the program is run, the device where the computer storage medium is located is controlled to execute a method for determining a chemical product.

[0107] The embodiment of the present application also provides an electronic device, comprising a processor and a memory; the memory stores computer-readable instructions, and the processor is used to run the computer-readable instructions, wherein when the computer-readable instructions are run, a method for determining a chemical product is executed. The electronic device in this article can be a server, a PC, a PAD, a mobile phone, etc.

[0108] Those skilled in the art will appreciate that the embodiments of the present application may be provided as methods, systems, or computer program products. Therefore, the present application may adopt the form of a complete hardware embodiment, a complete software embodiment, or an embodiment in combination with software and hardware. Moreover, the present application may adopt the form of a computer program product implemented in one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) that include computer-usable program code.

[0109] The present application is described with reference to the flowcharts and / or block diagrams of the methods, devices (systems), and computer program products according to the embodiments of the present application. It should be understood that each process and / or box in the flowchart and / or block diagram, as well as the combination of the processes and / or boxes in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to generate a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0110] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0111] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0112] In a typical configuration, a computing device includes one or more processors (CPU), input / output interfaces, network interfaces, and memory.

[0113] The memory may include non-permanent memory in a computer-readable medium, random access memory (RAM) and / or non-volatile memory in the form of read-only memory (ROM) or flash RAM. The memory is an example of a computer-readable medium.

[0114] Computer readable media include permanent and non-permanent, removable and non-removable media that can be implemented by any method or technology to store information. Information can be computer readable instructions, data structures, program modules or other data. Examples of computer storage media include, but are not limited to, phase change memory (PRAM), static random access memory (SRAM), dynamic random access memory (DRAM), other types of random access memory (RAM), read-only memory (ROM), electrically erasable programmable read-only memory (EEPROM), flash memory or other memory technology, compact disk read-only memory (CD-ROM), digital versatile disk (DVD) or other optical storage, magnetic cassettes, magnetic tape disk storage or other magnetic storage devices or any other non-transmission media that can be used to store information that can be accessed by a computing device. As defined herein, computer readable media does not include temporary computer readable media (transitory media), such as modulated data signals and carrier waves.

[0115] It should also be noted that the terms "include", "comprises" or any other variations thereof are intended to cover non-exclusive inclusion, so that a process, method, commodity or device including a series of elements includes not only those elements, but also other elements not explicitly listed, or also includes elements inherent to such process, method, commodity or device. In the absence of more restrictions, the elements defined by the sentence "comprises a ..." do not exclude the existence of other identical elements in the process, method, commodity or device including the elements.

[0116] The above are only embodiments of the present application and are not intended to limit the present application. For those skilled in the art, the present application may have various changes and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present application should be included within the scope of the claims of the present application.

Claims

1. A method for determining a chemical product, characterized in that: include: Acquire a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is minimum under the preset structure, wherein the first target molecule includes at least one of the following: trichlorosilane molecule, methyldichlorosilane molecule, and the target free radical includes at least one of the following: hydrogen free radical, chlorine free radical; Under the action of the reaction molecular force field, placing the target chemical reaction model in a reaction environment to perform a chemical reaction, and obtaining an atomic structure reference quantity in the target chemical reaction model during the chemical reaction, wherein the target chemical reaction model performs a chemical reaction under the dual action of the molecular force field and the reaction environment; Determine the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference, and determine the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship, including: comparing and analyzing the bond order value between atoms with the corresponding bond order cutoff value, determining the bonding between atoms when the bond order value is greater than the bond order cutoff value, outputting the numbers and bond order values ​​of all atoms currently bonded to the tracked atom to determine the bonding situation, and after all atoms are determined, grouping the atoms with a connection relationship to determine the product of the chemical reaction.

2. The method according to claim 1, characterized in that Under the action of the reaction molecule force field, the target chemical reaction model is placed in a reaction environment to perform a chemical reaction, and before obtaining the atomic structure reference quantity in the target chemical reaction model during the chemical reaction, the method further includes: Obtaining reaction molecule force field parameters and reaction parameters of the target chemical reaction model; The reaction molecular force field is generated according to the reaction molecular force field parameters, and the reaction environment is generated according to the reaction parameters.

3. The method according to claim 1, characterized in that: Before obtaining the target chemical reaction model, the method further includes: constructing an initial first target molecule and a target free radical, and determining the structure of the initial first target molecule; Optimizing the structure of the initial first target molecule by using the reaction molecular force field to obtain the first target molecule; Mixing the first target molecule and the target free radical according to a preset quantity, a preset ratio and a preset density to obtain a mixed gas; Determining a microscopic distribution state of the mixed gas, and determining the microscopic distribution state as an initial chemical reaction model; The initial chemical reaction model is optimized to obtain the target chemical reaction model.

4. The method according to claim 3, characterized in that Optimizing the initial chemical reaction model to obtain the target chemical reaction model includes: Set convergence criteria and condition parameters; The geometric structure of the initial chemical reaction model is adjusted according to the condition parameters until the initial chemical reaction model meets the convergence criterion to obtain the target chemical reaction model.

5. The method according to claim 1, characterized in that The atomic structure reference includes at least: a cutoff value of the atom-to-bond order and atom-to-bond order information. Determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference, and determining the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship includes: Determine the connection relationship between each atom according to the cutoff value and the bond order information to obtain multiple groups of connection relationships; Grouping the atoms having a connection relationship into one group to obtain multiple groups of atoms and multiple ungrouped atoms; Determine the molecules corresponding to each group of atoms according to the atomic numbers in each group of atoms, and obtain multiple molecules; The structure of the chemical product is determined according to the molecules and the ungrouped atoms corresponding to the target chemical reaction model.

6. The method according to claim 1, characterized in that After determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference, and determining the structure of a chemical product generated by the target chemical reaction model during the reaction according to the connection relationship, the method further includes: Determining a preset period, and acquiring the structure of the chemical product according to the preset period, to obtain multiple groups of structures of the chemical product; The difference information between the structures of the chemical products in different groups is determined, and the generation path of the chemical products is determined according to the difference information.

7. The method according to claim 1, characterized in that The atomic structure reference quantity further includes: atomic coordinate information and atomic charge information. After determining the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference quantity and determining the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship, the method further includes: The energy information between the atoms in the target chemical reaction model is determined according to the atomic coordinate information and the atomic charge information, wherein the energy information at least includes: dihedral angle distortion potential, van der Waals and Coulomb interaction potential.

8. The method according to claim 1, characterized in that The target chemical reaction model also includes multiple second target molecules, wherein the second target molecules include at least one of the following: hydrogen molecules, chlorine molecules, and the multiple first target molecules, the multiple target free radicals and the multiple second target molecules constitute the target chemical reaction model according to the preset structure.

9. The method according to claim 2, characterized in that: The reaction parameters include at least one of the following: boundary conditions, simulation calculation time, simulation time step, free relaxation temperature, free relaxation time, heating rate, and target reaction temperature.

10. A device for determining a chemical product, characterized in that: include: A first acquisition unit is used to acquire a target chemical reaction model, wherein the target chemical reaction model is composed of at least a plurality of first target molecules and a plurality of target free radicals according to a preset structure, and the total energy of the target chemical reaction model is minimum under the preset structure; a second acquisition unit, for placing the target chemical reaction model in a reaction environment to perform a chemical reaction under the action of a reaction molecular force field, and obtaining an atomic structure reference quantity in the target chemical reaction model during the chemical reaction, wherein the target chemical reaction model performs a chemical reaction under the dual action of a molecular force field and a reaction environment; The first determination unit is used to determine the connection relationship between atoms in the target chemical reaction model according to the atomic structure reference, and determine the structure of the chemical product generated by the target chemical reaction model during the reaction according to the connection relationship, including: comparing and analyzing the bond order value between atoms with the corresponding bond order cutoff value, determining the bonding between atoms when the bond order value is greater than the bond order cutoff value, outputting the numbers and bond order values ​​of all atoms currently bonded to the tracked atom to determine the bonding situation, and after all atoms are determined, grouping the atoms with a connection relationship to determine the product of the chemical reaction.

11. A computer storage medium, characterized in that: The computer storage medium is used to store a program, wherein when the program is executed, the device where the computer storage medium is located is controlled to execute the method for determining a chemical product according to any one of claims 1 to 9.

12. An electronic device, characterized in that: It comprises a processor and a memory, wherein the memory stores computer-readable instructions, and the processor is used to execute the computer-readable instructions, wherein the computer-readable instructions, when executed, execute the method for determining a chemical product according to any one of claims 1 to 9.

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