Method and system for analyzing the chemical transformation pathways of gases

Abstract

This invention provides a computational method that can analyze the chemical reaction pathways of gases with more complex molecular structures than hydrogen, oxygen, or methane, and for which various elementary reactions are expected, in a relatively short time, and an analytical system that utilizes this analytical method. [Solution] The method for analyzing the chemical change pathway of a gas according to the present invention includes the steps of: inputting information about the gas system; determining a first time period which is the frequency at which collisions between molecules constituting the gas are calculated and the amount of change in the number of molecules is calculated; performing molecular dynamics calculations to calculate the number of molecules based on atomic coordinate data extracted for each of the first time periods; calculating the amount of change in the number of molecules for each of the first time periods by taking the difference in the number of molecules for each of the first time periods; selecting the time period in which the absolute value of the amount of change in the number of molecules is largest; and analyzing the chemical change pathway by extracting atomic coordinate data based on a second time period for the time period in which the absolute value of the amount of change in the number of molecules is largest, wherein the first time period is larger than the second time period.

Description

Technical Field

[0001] The present invention relates to a method for analyzing a chemical change pathway of a gas and an analysis system using the analysis method.

Background Art

[0002] In industrial products that utilize the properties of gases, it is important to suppress unwanted chemical changes and the like in the gas. For example, it is important to analyze the chemical change pathway in the use environment to understand the change in the properties of the gas due to chemical changes or to evaluate the safety of the products formed by chemical changes.

[0003] In recent years, with the advancement of computer simulation technology, methods for understanding chemical changes in various materials have been developed.

[0004] For example, Patent Document 1 (WO 2016 / 133002 A1) teaches a reaction mechanism generation method including: a step of performing molecular dynamics calculations for each atom constituting each molecule in a reaction system at each time step; a step of identifying reaction molecules and product molecules that contributed to the chemical reaction when a chemical reaction occurred in the reaction system before and after the time step; a step of constructing an elementary reaction composed of the related reaction molecules and product molecules based on the atomic relevance between the reaction molecules and the product molecules; and a step of calculating the reaction rate constant of the constructed elementary reaction. According to Patent Document 1, it is said that even when analyzing reactions in a complex system with a large number of molecules, the reaction can be accurately analyzed.

[0005] Furthermore, Patent Document 2 (JP 2004-519026) teaches a method for modeling the behavior of a molecule, the method comprising the steps of: selecting a model for the molecule, the model having equations of motion for the molecule, and integrating the equations of the model using an L-stable implicit integrator over a large time step to obtain a calculation of the behavior of the molecule. According to Patent Document 2, a method is provided for calculating the behavior or properties of a molecular system in an environment. [Prior art documents] [Patent Documents]

[0006] [Patent Document 1] International Publication No. 2016 / 133002 [Patent Document 2] Special Publication No. 2004-519026 [Non-patent literature]

[0007] [Non-Patent Document 1] Y. Zhang, Y. Li, X. Zhang, S. Xiao, and J. Tang: Insights on decomposition process of c-C4F8 and c-C4F8 / N2 mixture as substitutes for SF6, ROYAL SOCIETY OPEN SCIENCE, Vol. 5, 2018, 181104. [Non-Patent Document 2] Matsuda, Nanami: Fundamentals of the Kinetic Theory of Gases, Journal of the Vacuum Society of Japan, Vol. 56, 2013, pp. 199-203. [Overview of the project] [Problems that the invention aims to solve]

[0008] This invention aims to analyze and understand the chemical reaction pathways of gases under relatively high-temperature conditions. Here, the chemical reactions of gases under relatively high-temperature conditions are characterized by (1) a low molecular number density and a low frequency / probability of collisions between molecules, resulting in longer periods during which no chemical changes (e.g., decomposition or combination based on collisions between molecules) occur, while (2) the high speed of molecular motion means that when molecules collide, one elementary reaction is completed in a very short time.

[0009] In the reaction mechanism generation method described in Patent Document 1, molecular dynamics calculations and reaction analyses are performed by dividing the time into the smallest possible intervals and gradually advancing the time. Specifically, the examples in Patent Document 1 illustrate the analysis of the chemical reaction between hydrogen molecules and oxygen molecules, and the chemical reaction between methane molecules and oxygen molecules.

[0010] However, when attempting to perform reaction analysis on gases with more complex molecular structures or elementary reactions than those described in Patent Document 1, there are concerns that the computational complexity will increase dramatically, leading to an unrealistically long computation time.

[0011] The molecular behavior modeling method described in Patent Document 2 is characterized by its integration of the equations of motion of the molecular model using an L-stability implicit integrator over large time steps, which has the advantage of being able to track chemical reactions over relatively long periods. It also has the characteristic of being able to handle complex and large molecules.

[0012] The molecules targeted by Patent Document 2 are biomolecules and therefore have very complex molecular structures, but the temperature environment is sufficiently low (for example, around body temperature), and it takes a long time (for example, on the order of milliseconds to seconds) for the chemical reaction to complete. In other words, the calculations in Patent Document 2 do not pose a significant problem even when performed in large time increments. To put it another way, if we were to attempt to calculate and analyze the chemical reactions of gases targeted by the present invention using the technology of Patent Document 2, there is a concern that the differences in the time required for elementary reactions would be too large, making it difficult to obtain accurate calculation results.

[0013] Given the above background, when attempting to analyze and understand the chemical reaction pathways of gases that have more complex molecular structures than hydrogen, oxygen, and methane, and in which various elementary reactions are anticipated, a computational method that can efficiently reduce the amount of computation compared to conventional techniques is desired so that the calculations can be completed within a realistic / practical timeframe.

[0014] Therefore, the object of the present invention is to provide a calculation method that can analyze the chemical reaction pathway of gases having a more complex molecular structure than hydrogen, oxygen, or methane, and in which various elementary reactions are expected, in a relatively short time, and an analysis system that utilizes this analysis method. [Means for solving the problem]

[0015] (I) One aspect of the present invention is a method for analyzing the pathway of a chemical change in a gas, A step of inputting information about the aforementioned gas system, A first time period determination step involves determining a first time period, which is the frequency at which the change in the number of molecules is calculated, by using information about the gas system to calculate the collision frequency between the molecules constituting the gas, A molecular number calculation step involves performing molecular dynamics calculations based on the information of the gas system and calculating the number of molecules based on the atomic coordinate data extracted for each of the first time periods. A step to calculate the change in the number of molecules for each of the first time periods by taking the difference in the number of molecules for each of the first time periods, A step to select the time period for analysis, in which the time period in which the absolute value of the change in the number of molecules is largest is selected, The chemical reaction path analysis step includes, for the time period in which the absolute value of the change in the number of molecules is largest, extracting atomic coordinate data based on a second time period and analyzing the chemical reaction path, The present invention provides a method for analyzing the chemical change pathway of a gas, characterized in that the first time period is longer than the second time period.

[0016] The present invention allows for the following improvements and modifications to be freely combined in the above-described method (I) for analyzing the chemical change pathway of a gas according to the present invention. (i) The first time period is 10 times or more and 5000 times or less that of the second time period. (ii) The first time period is 1 / 100 times or more and 100 times or less that of the reciprocal of the collision frequency. (iii) Further comprising an additional chemical change pathway analysis step of extracting atomic coordinate data based on the second time period and additionally analyzing the chemical change pathway for the time period in which the absolute value of the change in the number of molecules in the step of calculating the change in the number of molecules is the second largest. (iv) Changing the first time period and / or the second time period during the calculation based on the temperature, pressure, and change in the number of molecules calculated during the molecular dynamics calculation in the step of calculating the change in the number of molecules.

[0017] (II) Another aspect of the present invention is a system for analyzing the chemical change pathway of a gas, The system implements the analysis method according to the present invention described above, An input / output unit that inputs information on the system of the gas and conditions for the molecular dynamics calculation and outputs calculation results and analysis results, A calculation processing unit that performs the molecular dynamics calculation, the calculation of the number of molecules, and the analysis of the chemical change pathway, and The input / output unit includes an input mechanism for inputting information on the system of the gas and conditions for the molecular dynamics calculation, and an output mechanism for displaying and outputting the calculation results and the analysis results, The calculation processing unit An interface mechanism responsible for connecting to the input / output unit, A data storage mechanism having a storage area for information on the system of the gas and conditions for the molecular dynamics calculation, a storage area for an atom / molecule database, and a storage area for the calculation results and the analysis results, A molecular dynamics calculation mechanism for performing the molecular dynamics calculation, a number of molecules calculation mechanism for calculating the number of molecules, and a chemical change analysis mechanism for analyzing the chemical change pathway, A system for analyzing the chemical change pathway of a gas, characterized by the above, is provided.

Effects of the Invention

[0018] According to the present invention, it is possible to provide a calculation method that can analyze the chemical reaction pathway of gases having a more complex molecular structure than hydrogen, oxygen, or methane, and in which various elementary reactions are expected, in a relatively short time, as well as an analysis system that utilizes this analysis method. [Brief explanation of the drawing]

[0019] [Figure 1] This flowchart shows an example of a method for analyzing the chemical reaction pathway of a gas according to the present invention. [Figure 2] This is a schematic diagram illustrating an example of a simulation model. [Figure 3] This is an example of inputting information about a gas system in information input step S1. [Figure 4] This figure shows an example of atomic coordinate data results obtained from molecular dynamics calculations. [Figure 5] This is an example of the molecular number calculation step S3, and is a graph showing the relationship between elapsed time and the number of c-C4F8 molecules based on atomic coordinate data extracted in the first time period of 10 ps, ​​obtained as a result of molecular dynamics calculations totaling 1000 ps in an analysis targeting c-C4F8. [Figure 6] This is an example of step S4 for calculating the change in the number of molecules, and it is a graph showing the relationship between elapsed time and the change in the number of c-C4F8 molecules. [Figure 7] This is a schematic diagram illustrating the chemical change from a c-C4F8 molecule to a C4F8 molecule. [Figure 8] This is a schematic diagram showing the general configuration of the analysis system according to the present invention. [Modes for carrying out the invention]

[0020] Embodiments of the present invention will be described in detail below with reference to the drawings. However, the present invention is not limited to the embodiments described herein, and it is possible to combine it with prior art or improve upon it without departing from the technical spirit of the invention.

[0021] [Methods for analyzing the chemical reaction pathways of gases] The following describes the method for analyzing the chemical reaction pathway of a gas according to the present invention, using octafluorocyclobutane (c-C4F8) as an example, with reference to Non-Patent Document 1. Figure 1 is a flowchart showing an example of the method for analyzing the chemical reaction pathway of a gas according to the present invention.

[0022] As shown in Figure 1, the first step is to input the gas system information (S1), which involves inputting various conditions necessary for molecular dynamics calculations (hereinafter referred to as gas system information). This gas system information includes the type of gas being tested (e.g., elemental species, number of atoms per molecule, molecular structure, etc.), ambient temperature, number of molecules, and the size of the simulation cell (size of the computational space). If necessary, the reaction force field considering interatomic interactions and the conditions under which specific chemical reactions occur are also input.

[0023] In this analysis example, the target gas type is c-C4F8, the ambient temperature is 3000 K, the number of molecules is 100, and the simulation cell size is a cube with a side length of 26.5 nm. From the ambient temperature, number of molecules, and spatial size, the pressure is 2.2 × 10⁻⁶. 5 Pa is calculated. The molecular mass was set to 200, which is the molecular weight of c-C4F8. The diameter of the c-C4F8 molecule was calculated to be 0.782 nm using commercial quantum chemistry calculation software (Gaussian, Inc., USA).

[0024] Figure 2 shows an example of a simulation model based on information about a gas system. Figure 2 is a schematic diagram illustrating an example of a simulation model. The simulation model shown in Figure 2 is an example in which 100 c-C4F8 molecules are arranged in a cube with a side length of 26.5 nm. The molecular number density is determined by the size of the simulation cell and the number of molecules. Note that Figure 2 is illustrated to make it easier to visualize an example of a gas system to be calculated, and its creation is not essential in this invention.

[0025] In the information input step S1, input may be made in text format as shown in Figure 3. Figure 3 shows an example of inputting information about a gas system in the information input step S1. In Figure 3, the number of atoms, element species, simulation cell size, initial coordinate information of atoms, etc., are entered.

[0026] Next, using the information of the gas system entered in the information input step S1, the collision frequency between the molecules constituting the gas is calculated, and the first time period determination step S2 is performed to determine the first time period, which is the frequency at which the change in the number of molecules is calculated. Taking the reciprocal of the calculated collision frequency gives the mean free time of the gas system in question (the average time from when one particle collides with another particle until it collides with the next particle).

[0027] An example of how to calculate collision frequency and mean free time is described below. Note that the calculation method for collision frequency and mean free time is not limited to this example.

[0028] According to Non-Patent Literature 2, the average velocity v of a gas molecule is given by Equation 1 (indicated by a bar in the equation). In Equation 1, k is Boltzmann's constant, T is the temperature (unit: K), and m is the mass of the gas molecule.

[0029]

number

[0030] The mean free path λ of a gas molecule (the average distance traveled from one particle's collision with another until it collides with the next particle) is given by Equation 2. In Equation 2, d is the diameter of the gas molecule, and n is the number density of the gas molecules.

[0031]

number

[0032] The molecular number density n of a gas is expressed by equation 3, which is the ideal gas law, given that the pressure is p.

[0033]

number

[0034] The collision frequency is obtained by dividing the average velocity v by the mean free path λ. As mentioned above, the reciprocal of the collision frequency is the mean free time τ, so the mean free time τ is expressed by Equation 4.

[0035]

number

[0036] Based on this mean free time τ, we determine the first time zone, which is the frequency at which we perform calculations of the time change in the number of molecules.

[0037] From the perspective of ensuring computational accuracy, it is desirable that the first time period be such that a maximum of one elementary reaction occurs within its duration. Naturally, an elementary reaction does not necessarily occur at every mean free time τ. Making the first time period too short will lead to an increase in computational complexity. Therefore, from the perspective of balancing computational accuracy and reduction of computational complexity, it is preferable that the first time period be between 1 / 100 and 100 times the mean free time τ, and more preferably between 1 / 50 and 50 times.

[0038] In step S2, along with determining the first time period, a second time period may be determined for analyzing the detailed chemical reaction pathway. The first time period is a relatively long time based on the mean free time τ, while the second time period is a relatively short time period for analyzing the detailed chemical reaction pathway. If the second time period is too long, the analysis of elementary reactions will be insufficient. If the second time period is too short, it will lead to an increase in computational complexity / computation time.

[0039] From the viewpoint of achieving both accuracy in calculations and reduction of computational load, the second time period is preferably 1 / 10 to 1 / 5000 of the first time period, and more preferably 1 / 50 to 1 / 1000. In other words, the first time period has a duration of 10 to 5000 times that of the second time period. Note that the determination of the second time period does not necessarily have to be done in step S2, but can be done until the detailed calculation and analysis of the chemical reaction pathway later on.

[0040] In the analysis example for c-C4F8 in this specification, the mean free time τ = 5 × 10 2 The time interval was calculated as ps, and 10 ps, ​​which is 1 / 50 of the given τ, was determined to be the first time interval. Furthermore, 10 fs, which is 1 / 1000 of the first time interval, was determined to be the second time interval.

[0041] Next, a molecular dynamics calculation step S3 is performed to calculate the number of molecules for each first time period determined in step S2, based on the information of the gas system entered in step S1. More specifically, atomic coordinate data for each first time period is derived by performing a molecular dynamics calculation, the presence or absence of bonds is determined from the distance between atoms (atoms with bonds are determined to be one molecule), and the molecular species and number of molecules for each first time period are calculated.

[0042] As long as the desired calculation results (atomic coordinate data for each first time period, number of molecules for each first time period) can be obtained, there are no particular limitations on the molecular dynamics calculation method. For example, LAMMPS (open-source software developed by Sandia National Laboratories of the U.S. Department of Energy) and first-principles molecular dynamics methods can be suitably used.

[0043] When determining whether or not atoms are bonded together (i.e., whether or not they constitute a molecule) during calculations, it is preferable to use various atomic and molecular databases (DBs). There are no particular limitations on the atomic and molecular DBs used; any atomic and molecular DBs conventionally used in molecular dynamics calculations can be used as appropriate.

[0044] Furthermore, if data related to the reaction force field is required for the calculation, commercially available reaction molecular dynamics software such as ResxFF (Molsys Co., Ltd.) or reaction force fields constructed using machine learning (machine learning potentials) can be suitably utilized. When using first-principles molecular dynamics methods as the molecular dynamics calculation technique, parameters necessary for performing first-principles calculations are used instead of data related to the reaction force field.

[0045] Next, step S4 is performed to calculate the change in the number of molecules for each of the first time periods by taking the difference in the number of molecules for each of the first time periods calculated in step S3.

[0046] An example of steps S3-S4 is presented. Figure 4 shows an example of the results of atomic coordinate data obtained from molecular dynamics calculations. As shown in Figure 4, the atomic coordinate data is data in which the ID, elemental species, coordinate information, etc. of each atom are recorded for each first time period. The number of molecules for each first time period is calculated from this atomic coordinate data.

[0047] Figure 5 is an example of the molecule number calculation step S3, and is a graph showing the relationship between elapsed time and the number of c-C4F8 molecules based on atomic coordinate data extracted in the first time period of 10 ps, ​​obtained as a result of molecular dynamics calculations totaling 1000 ps in an analysis targeting c-C4F8. As shown in Figure 5, it can be seen that the number of c-C4F8 molecules decreases with the passage of time.

[0048] Figure 6 is an example of step S4 for calculating the change in the number of molecules, and is a graph showing the relationship between elapsed time and the change in the number of c-C4F8 molecules (Δ(c-C4F8)). As shown in Figure 6, it can be seen that there is a mixture of regions where there is no change in the number of molecules ("Δ(c-C4F8)=0") and regions where the number of molecules is changing ("Δ(c-C4F8)≠0").

[0049] "Δ(c-C4F8)=0" is considered to be a period in which virtually no chemical change occurs, while "Δ(c-C4F8)≠0" is considered to be a period in which some kind of chemical change occurs. The analytical method of the present invention differs from the conventional technique in that it performs detailed reaction analysis only in the region of "Δ(c-C4F8)≠0", and has the advantage of significantly reducing the amount of computation / computation time by not performing detailed reaction analysis in the region of "Δ(c-C4F8)=0".

[0050] Next, based on the relationship between the elapsed time and the change in the number of molecules calculated in step S4, step S5 is performed to select the time period for analysis that has the largest absolute value of the change in the number of molecules to be analyzed in detail. By performing a detailed reaction analysis on the time period with the largest increase or decrease in the region of "Δ(c-C4F8)≠0" (in other words, the time period with the largest absolute value of the change in the number of molecules), the overall picture of the chemical change can be grasped most efficiently.

[0051] Next, a chemical reaction pathway analysis step S6 is performed, in which molecular dynamics calculations are performed based on the second time period for the time period with the largest absolute value of the change in the number of molecules selected in step S5, and the chemical reaction pathway is analyzed.

[0052] In the analysis example of c-C4F8 described herein, the chemical reaction pathway was analyzed at the second time period of 10 fs, relative to the time period with the largest absolute value of the change in the number of molecules shown in Figure 6 (the time period with an elapsed time of 580-590 ps). As a result, as shown in Figure 7, it was found that the "CC bond" of the c-C4F8 molecule is cleaved and ring-opened, chemically changing it into a C4F8 molecule. Figure 7 is a schematic diagram showing the chemical change from a c-C4F8 molecule to a C4F8 molecule.

[0053] Next, step S7 is performed to output the obtained analysis results. There are no particular limitations on the output method; output may be displayed on a monitor or printed on paper using a printer. There are also no particular limitations on the output format of the analysis results; it may be a text representation of the molecular formula only, or it may be a representation using SMIILES notation (Simplified Molecular Input Line Entry System). SMIILES notation has the advantage of being able to distinguish between structural isomers.

[0054] In the technology described in Patent Document 1, if we set the time step to 10 fs and attempt to perform analysis for a total time of 1000 ps, ​​the total time required will be 10 5 This requires multiple reaction analyses. In contrast, in the above-described analysis example, 100 analyses were performed in the first time period and 1000 analyses in the second time period for a total analysis time of 1000 ps, ​​resulting in a total of 1100 reaction analyses. In other words, the analysis method of the present invention can reduce the amount of computation required for reaction analysis to 11 / 1000 compared to the technology of Patent Document 1.

[0055] In the analysis example described above, only the c-C4F8 molecule was explained for the sake of simplification and ease of understanding. However, when we performed a detailed analysis of other products resulting from decomposition and combination, we were able to analyze and extract the following 11 chemical changes in addition to "c-C4F8 → C4F8". "C4F8→ 2C2F4" "C4F8 → C4F7 + F" "C4F8 → C3F5 + CF3" "C4F8 → C3F6 + CF2" "C4F7 → C3F6 + CF" "C4F7 → C4F6 + F" "C3F4 → C3F3 + F" "C3F3 → C2F2 + CF" "C2F4 → C2F3 + F" "C2F3 → C2F2 + F" "CF3+ F → CF4".

[0056] After performing a detailed reaction analysis for the time period with the largest absolute change in the number of molecules, if there is sufficient computational resources / time and / or if you wish to analyze a more detailed chemical reaction pathway, you may perform an additional detailed analysis for the time period with the second largest absolute change in the number of molecules. If necessary, you may also perform an additional detailed analysis for the third and subsequent time periods with the largest absolute changes in the number of molecules.

[0057] Furthermore, if the chemical change of the target gas is mainly decomposition, the number density of molecules (i.e., pressure) increases as the chemical change progresses, and the mean free time τ decreases. On the other hand, if the chemical change of the target gas is mainly combination, the number density / pressure ratio decreases as the chemical change progresses, and the mean free time τ increases. In cases where there are large fluctuations in the mean free time τ as the chemical change progresses, the first and / or second time zones may be changed during the molecular dynamics calculation.

[0058] [Analysis system utilizing the analysis method of the present invention] Figure 8 is a schematic diagram showing the general configuration of the analysis system according to the present invention. As shown in Figure 8, the analysis system 100 of the present invention is a system that performs the aforementioned method for analyzing the chemical change pathway of a gas, and broadly comprises an input / output unit 10 that inputs information on the target gas system and calculation conditions such as the first / second time zone, and outputs calculation results and analysis results, and an arithmetic processing unit 20 that performs calculation processing such as molecular dynamics calculation, molecular number calculation, and chemical change pathway analysis. The input / output unit 10 and the arithmetic processing unit 20 are interconnected.

[0059] The analysis system 100 may be connected to an external server 40 via a network 30. Furthermore, the analysis system 100 may be configured to be controllable by input / output devices (not shown) connected to the network 30 or the server 40.

[0060] The following provides a more detailed explanation of the internal structure of each part.

[0061] The input / output unit 10 includes an input mechanism 11 for inputting information about the target gas system and calculation conditions such as the first / second time zone, and an output mechanism 12 for displaying and outputting the input content, calculation results, and analysis results. There are no particular limitations on the configuration of the input mechanism 11 and the output mechanism 12, as long as the required inputs and desired outputs can be provided, and conventional input / output devices (e.g., mouse, keyboard, touch panel, display, printer, etc.) can be used as appropriate.

[0062] The arithmetic processing unit 20 includes an interconnected interface (I / F) mechanism 21, a data storage mechanism 22, and an arithmetic processing mechanism 23. The I / F mechanism 21 is responsible for connecting to the input / output unit 10 and / or the network 30. There are no particular limitations on the configuration of the I / F mechanism 21, and conventional interface standard components can be used as appropriate.

[0063] The data storage mechanism 22 has a storage area 221 for information on the gas system and calculation conditions input from the input mechanism 11 of the input / output unit 10, a storage area 222 for the atomic / molecular database, a storage area 223 for the force field database, and a storage area 224 for calculation results and analysis results performed by the arithmetic processing mechanism 23. The data storage mechanism 22 is not particularly limited as long as it can store the necessary data, and conventional data storage devices (e.g., random access memory (RAM), hard disk drive (HDD), solid state drive (SSD), etc.) can be used as appropriate.

[0064] The computational processing mechanism 23 includes a molecular dynamics calculation mechanism 231, a molecular number calculation mechanism 232, and a chemical change analysis mechanism 234. These mechanisms 231 to 234 work together with each other and with the data storage mechanism 22 to perform steps S2 to S6 of the analysis method of the present invention. The computational processing mechanism 23 is not particularly limited as long as it can perform the various calculations desired, and can appropriately utilize conventional computational processing units (e.g., a central processing unit (CPU), a graphics processing unit (GPU), random access memory (RAM), read-only memory (ROM), etc.).

[0065] The embodiments described above are explained to aid in understanding the present invention, and the present invention is not limited to the specific configurations described. For example, it is possible to replace some of the configurations of the embodiments with configurations that are common knowledge to those skilled in the art, and it is also possible to add configurations that are common knowledge to those skilled in the art to the configurations of the embodiments. In other words, the present invention allows for deletion, substitution with other configurations, and addition of other configurations to some of the configurations of the embodiments specified herein, without departing from the technical spirit of the invention. [Explanation of symbols]

[0066] 100... Analysis system, 10...Input / Output section, 11...Input mechanism, 12...Output mechanism, 20...Arithmetic processing unit, 21...Interface mechanism, 22...Data storage mechanism, 221...Memory area for information and calculation conditions of gas systems, 222...Atom / molecule DB storage area, 223...Force field DB storage area, 224... Memory area for calculation results and analysis results, 23... Processing mechanism, 231…Molecular Dynamics Calculation Mechanism, 232…Molecular Number Calculation Mechanism, 234…Chemical Change Analysis Mechanism, 30...Network, 40...Server.

Claims

1. A method for analyzing the pathways of chemical changes in gases, A step of inputting information about the gas system, A first time period determination step involves determining a first time period, which is the frequency at which the change in the number of molecules is calculated, by using information about the gas system to calculate the collision frequency between the molecules constituting the gas, A molecular number calculation step involves performing molecular dynamics calculations based on the information of the gas system and calculating the number of molecules based on the atomic coordinate data extracted for each of the first time periods. A step to calculate the amount of change in the number of molecules for each of the first time periods by taking the difference in the number of molecules for each of the first time periods, A step to select the time period for analysis, in which the time period in which the absolute value of the change in the number of molecules is largest is selected, The chemical reaction path analysis step includes, for the time period in which the absolute value of the change in the number of molecules is largest, extracting atomic coordinate data based on a second time period and analyzing the chemical reaction path, A method for analyzing the chemical change pathway of a gas, characterized in that the first time period is longer than the second time period.

2. In the method for analyzing the chemical change pathway of a gas according to claim 1, A method for analyzing the chemical change pathway of a gas, characterized in that the first time period is 10 to 5000 times longer than the second time period.

3. In the method for analyzing the chemical change pathway of a gas according to claim 1, A method for analyzing the chemical change pathway of a gas, characterized in that the first time period is between 1 / 100 and 100 times the reciprocal of the collision frequency.

4. In the method for analyzing the chemical change pathway of a gas according to claim 2, A method for analyzing the chemical change pathway of a gas, characterized in that the first time period is between 1 / 100 and 100 times the reciprocal of the collision frequency.

5. In the method for analyzing the chemical change pathway of a gas according to claim 1, A method for analyzing the chemical change pathway of a gas, further comprising an additional chemical change pathway analysis step, in which, for the time period in the molecular number change calculation step in which the absolute value of the molecular number change is second largest, atomic coordinate data is extracted based on the second time period and the chemical change pathway is further analyzed.

6. In the method for analyzing the chemical change pathway of a gas according to claim 2, A method for analyzing the chemical change pathway of a gas, further comprising an additional chemical change pathway analysis step, in which, for the time period in the molecular number change calculation step in which the absolute value of the molecular number change is second largest, atomic coordinate data is extracted based on the second time period and the chemical change pathway is further analyzed.

7. In the method for analyzing the chemical change pathway of a gas according to claim 3, A method for analyzing the chemical change pathway of a gas, further comprising an additional chemical change pathway analysis step, in which, for the time period in the molecular number change calculation step in which the absolute value of the molecular number change is second largest, atomic coordinate data is extracted based on the second time period and the chemical change pathway is further analyzed.

8. In the method for analyzing the chemical change pathway of a gas according to claim 4, A method for analyzing the chemical change pathway of a gas, further comprising an additional chemical change pathway analysis step, in which, for the time period in the molecular number change calculation step in which the absolute value of the molecular number change is second largest, atomic coordinate data is extracted based on the second time period and the chemical change pathway is further analyzed.

9. A method for analyzing the chemical change pathway of a gas according to any one of claims 1 to 8, A method for analyzing the chemical reaction pathway of a gas, characterized in that the first time period and / or the second time period are changed during the calculation based on the temperature, pressure, and molecular number change calculated during the molecular dynamics calculation in the molecular number change calculation step.

10. A system for analyzing the pathways of chemical changes in gases, The system implements the analysis method described in any one of claims 1 to 8. An input / output unit that takes information about the gas system and the conditions for the molecular dynamics calculation as input, and outputs the calculation results and analysis results, The system comprises a processing unit that performs the molecular dynamics calculation, the number of molecules, and the chemical reaction path analysis, The input / output unit includes an input mechanism for inputting information about the gas system and the conditions for the molecular dynamics calculation, and an output mechanism for displaying and outputting the calculation results and the analysis results. The aforementioned arithmetic processing unit is An interface mechanism responsible for connecting to the aforementioned input / output section, A data storage mechanism having a storage area for information on the gas system and the conditions for the molecular dynamics calculation, a storage area for an atomic / molecular database, and a storage area for the calculation results and the analysis results, The system includes a molecular dynamics calculation mechanism for performing the molecular dynamics calculations, a molecular number calculation mechanism for calculating the number of molecules, and a chemical change analysis mechanism for analyzing the chemical change pathway. A system for analyzing the chemical reaction pathways of gases, characterized by the following features.

11. A system for analyzing the pathways of chemical changes in gases, The system implements the analysis method described in claim 9, An input / output unit that takes information about the gas system and the conditions for the molecular dynamics calculation as input, and outputs the calculation results and analysis results, The system comprises a processing unit that performs the molecular dynamics calculation, the number of molecules, and the chemical reaction path analysis, The input / output unit includes an input mechanism for inputting information about the gas system and the conditions for the molecular dynamics calculation, and an output mechanism for displaying and outputting the calculation results and the analysis results. The aforementioned arithmetic processing unit is An interface mechanism responsible for connecting to the aforementioned input / output section, A data storage mechanism having a storage area for information on the gas system and the conditions for the molecular dynamics calculation, a storage area for an atomic / molecular database, and a storage area for the calculation results and the analysis results, The system includes a molecular dynamics calculation mechanism for performing the molecular dynamics calculations, a molecular number calculation mechanism for calculating the number of molecules, and a chemical change analysis mechanism for analyzing the chemical change pathway. A system for analyzing the chemical reaction pathways of gases, characterized by the following features.

Images