Reaction runaway micro-characterization method, characterization device, and characterization system

Abstract

The application provides a reaction runaway micro-characterization method, a characterization device and a characterization system. The micro-characterization method comprises the following steps: constructing a closed space three-dimensional molecular model of a reaction system; performing reaction runaway simulation calculation on the closed space three-dimensional molecular model by using reaction force field parameters to obtain reaction runaway simulation calculation results; detecting the change of the molecular functional groups of reactants in the reaction runaway of the reaction system by using adiabatic calorimetry, and determining characteristic intermediates in the reaction runaway; extracting reaction runaway simulation calculation results matched with the change of the molecular functional groups and the characteristic intermediates to obtain reaction runaway characterization data; and determining the micro-molecular evolution path and secondary decomposition products in the reaction runaway according to the reaction runaway characterization data, so as to micro-characterize the reaction runaway. By the method provided by the application, the micro-molecular evolution path and the secondary decomposition products in the reaction runaway can be obtained, and a new micro-level method for online detection and characterization of the reaction runaway is provided.

Description

Technical Field

[0001] This invention relates to the field of reaction characterization technology, specifically to a method for microscopic characterization of runaway reactions, a device for microscopic characterization of runaway reactions, and a system for microscopic characterization of runaway reactions. Background Technology

[0002] With the upgrading of modern industrial structures, new processes and materials are rapidly emerging, leading to a diversification and increasing complexity of chemical reaction raw materials, processes, and products in industrial production. Many chemical reaction processes involve exothermic reactions, such as common oxidation, nitration, polymerization, sulfonation, chlorination, and hydrogenation processes. Slight mishandling of these processes can result in runaway reactions, causing severe economic losses and personal injury. Therefore, understanding the microscopic characteristics, runaway pathways, and secondary decomposition products of hazardous processes is of significant guiding value for the diagnosis and safety control of runaway reactions.

[0003] Currently, calorimetry is the primary method for characterizing runaway reactions. Calorimetric characterization mainly focuses on measuring macroscopic parameters and analyzing data on temperature, pressure, and heat release. However, it cannot capture the details of the microscopic evolution of runaway reactions. Even when combined with advanced detection and analysis techniques, such as online infrared detection and chromatography-mass spectrometry (GC-MS), to detect intermediates and products in runaway reactions, it remains difficult to accurately capture the microscopic processes involved. Furthermore, runaway reactions often involve exceptionally complex and rapid, instantaneous changes, making it difficult for existing instruments to detect the transformation characteristics of intermediates within the response time. This presents a significant challenge to understanding the mechanisms of runaway reactions and developing prevention and control technologies. Summary of the Invention

[0004] To address the technical problem of accurately obtaining the microscopic process of reaction runaway and detecting the transformation characteristics of intermediates in existing technologies, this invention provides a method, device, and system for microscopic characterization of reaction runaway. This method effectively overcomes the problems of difficult detection by experimental methods, highly destructive equipment, and high consumption of manpower and resources. It provides detailed microscopic reaction information of molecules during reaction runaway in a time-saving, labor-saving, safe, and efficient manner, obtaining the microscopic molecular evolution path and secondary decomposition products in the process, thus providing a new microscopic-level method for online detection and characterization of reaction runaway.

[0005] To achieve the above objectives, the first aspect of the present invention provides a method for microscopic characterization of reaction runaway, comprising the following steps: constructing a closed-space three-dimensional molecular model of the reaction system; performing reaction runaway simulation calculations on the closed-space three-dimensional molecular model using reaction force field parameters to obtain reaction runaway simulation calculation results; detecting changes in molecular functional groups of reactants in the reaction system during the reaction runaway using adiabatic thermal analysis, and identifying characteristic intermediate products in the reaction runaway; extracting reaction runaway simulation calculation results that match the changes in molecular functional groups and the characteristic intermediate products to obtain reaction runaway characterization data; and determining the microscopic molecular evolution path and secondary decomposition products in the reaction runaway based on the reaction runaway characterization data, so as to perform microscopic characterization of the reaction runaway.

[0006] Furthermore, the construction of the closed-space three-dimensional molecular model of the reaction system includes: constructing the two-dimensional molecular structure of each component in the reaction system; constructing the three-dimensional structure of each component's two-dimensional molecular structure to obtain the three-dimensional molecular structure of each component; optimizing the three-dimensional molecular structure of each component; and, according to the composition of each component in the reaction system, importing the optimized three-dimensional molecular structure of each component into a periodic cubic box to obtain the closed-space three-dimensional molecular model of the reaction system.

[0007] Furthermore, the elements of the reactive force field parameters correspond to the elements in the reactive system.

[0008] Furthermore, the simulation results of the reaction runaway include: all molecular evolution, intermediate products, and free radical data of the reaction system during thermal runaway.

[0009] Furthermore, the method of detecting the changes in molecular functional groups of reactants in the reaction system during the runaway reaction includes: using an adiabatic reactor and an infrared spectrometer to detect the changes in molecular functional groups of reactants in the reaction system during the runaway reaction.

[0010] Further, determining the characteristic intermediate product in the runaway reaction includes: detecting the nucleus ratio of intermediate products in the runaway reaction, and analyzing the structure of intermediate products based on the nucleus ratio of intermediate products; and determining the characteristic intermediate product by combining the changes in the molecular functional groups of the reactants in the runaway reaction and the structure of the intermediate product.

[0011] A second aspect of the present invention provides a microscopic characterization device for reaction runaway, the device comprising: a model building unit for constructing a closed-space three-dimensional molecular model of a reaction system; a simulation calculation unit for performing reaction runaway simulation calculations on the closed-space three-dimensional molecular model using reaction force field parameters to obtain reaction runaway simulation calculation results; a detection unit for detecting changes in molecular functional groups of reactants in the reaction system during reaction runaway using adiabatic calorimetry and identifying characteristic intermediate products in the reaction runaway; an extraction unit for extracting reaction runaway simulation calculation results that match the changes in molecular functional groups and the characteristic intermediate products to obtain reaction runaway characterization data; and a determination unit for determining the microscopic molecular evolution path and secondary decomposition products in the reaction runaway based on the reaction runaway characterization data, so as to perform microscopic characterization of the reaction runaway.

[0012] Furthermore, the construction of the closed-space three-dimensional molecular model of the reaction system includes: constructing the two-dimensional molecular structure of each component in the reaction system; constructing the three-dimensional structure of each component's two-dimensional molecular structure to obtain the three-dimensional molecular structure of each component; optimizing the three-dimensional molecular structure of each component; and, according to the composition of each component in the reaction system, importing the optimized three-dimensional molecular structure of each component into a periodic cubic box to obtain the closed-space three-dimensional molecular model of the reaction system.

[0013] Furthermore, the elements of the reactive force field parameters correspond to the elements in the reactive system.

[0014] Furthermore, the simulation results of the reaction runaway include: all molecular evolution, intermediate products, and free radical data of the reaction system during thermal runaway.

[0015] Furthermore, the detection unit includes an adiabatic reactor and an infrared spectrometer; the step of using adiabatic calorimetry to detect the changes in the molecular functional groups of the reactants in the runaway reaction includes: detecting the changes in the molecular functional groups of the reactants in the runaway reaction using an adiabatic reactor and an infrared spectrometer.

[0016] Further, determining the characteristic intermediate product in the runaway reaction includes: detecting the nucleus ratio of intermediate products in the runaway reaction, and analyzing the structure of intermediate products based on the nucleus ratio of intermediate products; and determining the characteristic intermediate product by combining the changes in the molecular functional groups of the reactants in the runaway reaction and the structure of the intermediate product.

[0017] A third aspect of the present invention provides a microscopic characterization system for runaway reactions, comprising: the microscopic characterization device for runaway reactions described above.

[0018] A fourth aspect of the present invention provides a computer-readable storage medium storing instructions that, when executed on a computer, cause the computer to perform the aforementioned method for characterizing runaway reactions.

[0019] The present invention has at least the following technical effects through the technical solution provided by the present invention:

[0020] The microscopic characterization method for reaction runaway of this invention first constructs a closed-space three-dimensional molecular model of the reaction system. Reaction force field parameters are used to simulate and calculate the reaction runaway of the closed-space three-dimensional molecular model, obtaining the simulation results. Then, experiments are conducted, using adiabatic calorimetry to detect changes in the molecular functional groups of reactants during reaction runaway, and identifying characteristic intermediates in the runaway reaction. The simulation results are then filtered based on the characteristic intermediates and changes in molecular functional groups to obtain reaction runaway characterization data. Based on this data, the microscopic molecular evolution path and secondary decomposition products in the runaway reaction are determined, thus characterizing the reaction runaway at the microscopic level. The method provided by this invention can obtain detailed microscopic reaction information of molecules during reaction runaway in a time-saving, labor-saving, safe, and efficient manner, acquiring the microscopic molecular evolution path and secondary decomposition products in the runaway reaction, providing a new microscopic-level method for online detection and characterization of reaction runaway. Attached Figure Description

[0021] The accompanying drawings are provided to further illustrate embodiments of the present invention and form part of the specification. They are used together with the following detailed description to explain the embodiments of the present invention, but do not constitute a limitation thereof. In the drawings:

[0022] Figure 1 A flowchart of the reaction runaway microscopic characterization method provided in the embodiments of the present invention;

[0023] Figure 2 This is a schematic diagram of a reaction runaway microscopic characterization device provided in an embodiment of the present invention. Detailed Implementation

[0024] The specific embodiments of the present invention will be described in detail below with reference to the accompanying drawings. It should be understood that the specific embodiments described herein are for illustration and explanation only and are not intended to limit the scope of the present invention.

[0025] It should be noted that, unless otherwise specified, the embodiments and features described in the present invention can be combined with each other.

[0026] In this invention, unless otherwise stated, directional terms such as "upper," "lower," "top," and "bottom" are generally used to describe the relative positions of components in relation to the directions shown in the accompanying drawings or in relation to the vertical, perpendicular, or gravitational directions.

[0027] The present invention will now be described in detail with reference to the accompanying drawings and embodiments.

[0028] Please refer to Figure 1 This invention provides a method for early warning of hazards in chemical plants, comprising the following steps: S101: constructing a closed-space three-dimensional molecular model of the reaction system; S102: performing reaction runaway simulation calculations on the closed-space three-dimensional molecular model using reaction force field parameters to obtain reaction runaway simulation calculation results; S103: using adiabatic thermal analysis to detect changes in the molecular functional groups of reactants in the reaction runaway and identifying characteristic intermediate products in the reaction runaway; S104: extracting reaction runaway simulation calculation results that match the changes in molecular functional groups and the characteristic intermediate products to obtain reaction runaway characterization data; S105: determining the microscopic molecular evolution path and secondary decomposition products in the reaction runaway based on the reaction runaway characterization data to perform microscopic characterization of the reaction runaway.

[0029] Specifically, in this embodiment of the invention, a closed-space three-dimensional molecular model is first constructed based on the actual material composition of the reaction system. The reaction system may include single-phase or multi-phase systems such as gas-gas, liquid-liquid, gas-liquid, and gas-solid. The components, composition, and number of molecules in the reaction system can be set and adjusted according to experimental conditions, and the number of molecules can be as high as several million. Next, reaction runaway simulation calculations are performed on the closed-space three-dimensional molecular model using reaction force field parameters to obtain the reaction runaway simulation calculation results. Since the simulation calculation results include all possible reactions when the reaction runs away from control, and the reaction paths are intricately complex, the number of reaction path results obtained from the simulation is huge, and there are many interfering paths, so further extraction of the simulation calculation results is required.

[0030] A runaway reaction experiment was conducted, using adiabatic calorimetry to detect changes in the molecular functional groups of the reactants during the runaway reaction and to identify characteristic intermediates. The runaway reaction simulation results were then used to screen the experimentally detected changes in molecular functional groups and characteristic intermediates to obtain runaway reaction characterization data. Based on this data, the microscopic molecular evolution pathways and secondary decomposition products during the runaway reaction were determined.

[0031] The microscopic characterization method for reaction runaway provided by the present invention can obtain detailed microscopic reaction information of molecules during the reaction runaway process in a time-saving, labor-saving, safe and efficient manner, and obtain the microscopic molecular evolution path and secondary decomposition products in the reaction runaway, providing a new microscopic level method for online detection and characterization of reaction runaway.

[0032] Furthermore, the construction of the closed-space three-dimensional molecular model of the reaction system includes: constructing the two-dimensional molecular structure of each component in the reaction system; constructing the three-dimensional structure of each component's two-dimensional molecular structure to obtain the three-dimensional molecular structure of each component; optimizing the three-dimensional molecular structure of each component; and, according to the composition of each component in the reaction system, importing the optimized three-dimensional molecular structure of each component into a periodic cubic box to obtain the closed-space three-dimensional molecular model of the reaction system.

[0033] Specifically, in this embodiment of the invention, a two-dimensional molecular structure of each component in the reaction system is first constructed. Then, the two-dimensional molecular structure of each component is transformed into a three-dimensional structure. Finally, the three-dimensional molecular structure of each component is optimized and its energy is minimized. Based on the composition of each component in the reaction system, the optimized three-dimensional molecular structure of each component is imported into a periodic cubic box to construct a closed-space three-dimensional molecular model of the reaction system.

[0034] The microscopic characterization method for reaction runaway provided by this invention can accurately construct a three-dimensional molecular model in a closed space, providing a basis for simulation calculations of reaction runaway.

[0035] Furthermore, the elements of the reactive force field parameters correspond to the elements in the reactive system.

[0036] Specifically, in this embodiment of the invention, reaction runaway simulation calculations are performed using reaction force field parameters corresponding to the elements in the reaction system. For example, ReaxFF reaction force field parameters, including C / H / O / N / S force fields, are used for reaction runaway simulation calculations.

[0037] The microscopic characterization method for reaction runaway provided by the present invention can reduce simulation calculation errors and accurately obtain simulation calculation results for reaction runaway.

[0038] Furthermore, the simulation results of the reaction runaway include: all molecular evolution, intermediate products, and free radical data of the reaction system during thermal runaway.

[0039] Specifically, in this embodiment of the invention, the simulation calculation outputs all possible molecular evolutions, intermediate products, and free radical data of the reaction system when it is out of control, and obtains the simulation calculation results of the reaction runaway.

[0040] Furthermore, the method of detecting the changes in molecular functional groups of reactants in the reaction system during the runaway reaction includes: using an adiabatic reactor and an infrared spectrometer to detect the changes in molecular functional groups of reactants in the reaction system during the runaway reaction.

[0041] Further, determining the characteristic intermediate product in the runaway reaction includes: detecting the nucleus ratio of intermediate products in the runaway reaction, and analyzing the structure of intermediate products based on the nucleus ratio of intermediate products; and determining the characteristic intermediate product by combining the changes in the molecular functional groups of the reactants in the runaway reaction and the structure of the intermediate product.

[0042] Specifically, in this embodiment of the invention, an adiabatic calorimeter is used to measure the runaway process of the reaction mixture. An infrared spectrometer is connected to an adiabatic reactor to detect changes in the molecular functional groups of the reactants during the runaway reaction. A mass spectrometer is connected to the small-aperture volatile gas valve of the adiabatic reactor to detect the nucleus ratio of intermediate products during the runaway reaction, and the structure of the intermediate products is analyzed based on the nucleus ratio. By combining the changes in the molecular functional groups of the reactants and the structure of the intermediate products during the runaway reaction, characteristic intermediate products are identified.

[0043] Example 1

[0044] Microscopic characterization of runaway reaction in the cumene peroxide-propylene reaction system: A closed-space three-dimensional molecular model was constructed based on the actual material composition of the oxidation reaction system. The composition and number of molecules in the reaction system were set and adjusted according to experimental conditions. The number of cumene peroxide molecules was set to 100, and the ratio of cumene peroxide to propylene molecules was 0.5–1. The model was constructed in a periodic cubic box to form a closed-space three-dimensional molecular model of the cumene peroxide-propylene reaction system. The runaway reaction simulation of the cumene peroxide-propylene molecular mixture system was performed using ReaxFF reaction force field parameters (C / H / O force field). The simulation outputs all possible molecular evolutions, intermediate products, and free radical data of the reactants cumene peroxide and propylene, and the products propylene oxide and dimethyl benzyl alcohol during the runaway reaction. Then, adiabatic thermography was used to measure the runaway process of the cumene peroxide-propylene reaction mixture. An infrared spectrometer was connected to the adiabatic reactor to detect changes in the peroxy, epoxy, and benzyl alcohol functional groups of cumene peroxide, propylene, dimethylbenzyl alcohol, and propylene oxide molecules during the runaway reaction. A mass spectrometer was connected to the small-aperture volatile gas valve of the adiabatic reactor to detect the nucleus ratio of intermediate products during the runaway reaction, and the structure of the intermediate products was analyzed based on the nucleus ratio. Combining the changes in the molecular functional groups of the reactants and the structure of the intermediate products during the runaway reaction, characteristic intermediate products were identified. Based on the changes in molecular functional groups and characteristic intermediate products, the molecular dynamics simulation data of the reaction were searched, identified, and statistically calculated using a programming language (such as Python) to identify and filter the simulation data of the reaction system evolution, extracting runaway characterization data that matched the experimental detection results. Based on the results of reaction runaway simulation data extracted from the intermediate product information detected by online analysis experiments, the evolution process of reactant and product molecular structures of characteristic intermediate product molecules is tracked. The microscopic molecular structure evolution path of the runaway process of the hydroperoxide-propylene reaction system and the online simulation results of secondary decomposition products such as hydroperoxide, dimethyl benzyl alcohol and other molecules in the reaction system are statistically obtained.

[0045] Example 2

[0046] Microscopic characterization of runaway reaction in the benzene-nitric acid reaction system: A closed-space three-dimensional molecular model was constructed based on the actual material composition of the oxidation reaction system. The composition and number of molecules in the reaction system were set and adjusted according to experimental conditions. The number of benzene molecules was set to 100, and the ratio of benzene to nitric acid molecules was set to 0.5–1.5. The model was imported into a periodic cubic box to construct a closed-space three-dimensional molecular model of the benzene-nitric acid reaction system. The runaway reaction simulation of the benzene-nitric acid reaction system was performed using ReaxFF reaction force field parameters (C / H / O force field). The simulation outputs all possible molecular evolutions, intermediate products, and free radical data of the reactants benzene and nitric acid, as well as the products mononitrobenzene, dinitrobenzene, trinitrobenzene, and nitrophenol byproducts during the runaway reaction. Then, an adiabatic thermometry method was used to measure the runaway process of the benzene-nitric acid reaction system. An infrared spectrometer was connected to the adiabatic reactor to detect changes in functional groups such as nitro groups, hydroxyl groups, and benzene rings in benzene, nitric acid, mononitrobenzene, dinitrobenzene, and trinitrobenzene molecules during the runaway reaction. A mass spectrometer was connected to the small-aperture volatile gas valve of the adiabatic reactor to detect the nucleus ratio of intermediate products during the runaway reaction, and the structure of the intermediate products was analyzed based on these nucleus ratios. Combining the changes in molecular functional groups of reactants and the structures of intermediate products during the runaway reaction, characteristic intermediate products were identified. Based on the changes in molecular functional groups and characteristic intermediate products, the molecular dynamics simulation data of the reaction were searched, identified, and statistically calculated using a programming language (such as Python) to identify and filter the simulation data of the reaction system evolution, extracting runaway characterization data that matched the experimental detection results. Based on the simulation data of reaction runaway extracted from the intermediate product information detected in online analysis experiments, the evolution process of reactant and product molecular structures of characteristic intermediate products was traced. The microscopic molecular structure evolution path of the benzene-nitric acid reaction system during runaway was statistically obtained, along with the online simulation results of secondary decomposition products such as mononitrobenzene, dinitrobenzene, trinitrobenzene, and nitrophenol. This provides a novel microscopic-level method for the online detection and characterization of nitration reaction runaway.

[0047] Example 3

[0048] Microscopic characterization of the runaway reaction of ethylene polymerization to polyethylene initiated by di-tert-butyl peroxide radicals: A closed-space three-dimensional molecular model was constructed based on the actual material composition of the oxidation reaction system. The composition and number of molecules in the reaction system were set and adjusted according to experimental conditions. The number of ethylene molecules was set to 1000, and the number of di-tert-butyl peroxide radical molecules was set to 20–50. The model was imported into a periodic cubic box to construct a closed-space three-dimensional molecular model of the ethylene polymerization reaction system. ReaxFF reaction force field parameters (C / H / O force field) were used to simulate the runaway reaction. The simulation outputs all possible molecular evolutions of the reactant ethylene, the initiator di-tert-butyl peroxide radical, and the product polyethylene, as well as data on intermediate products and radicals during the runaway reaction. Then, an adiabatic thermal analysis was used to measure the runaway process of the reaction system. An infrared spectrometer was connected to the adiabatic reactor to detect changes in functional groups such as ethylene, di-tert-butyl peroxide radicals, polyethylene molecules, olefins, peroxy groups, and polymer chains during the runaway reaction. A mass spectrometer was connected to the small-aperture volatile gas valve of the adiabatic reactor to detect the nucleus ratio of intermediate products during the runaway reaction, and the structure of the intermediate products was analyzed based on this nucleus ratio. Combining the changes in the molecular functional groups of reactants and the structures of intermediate products during the runaway reaction, characteristic intermediate products were identified. Based on the changes in molecular functional groups and characteristic intermediate products, the molecular dynamics simulation data of the reaction were searched, identified, and statistically calculated using a programming language (such as Python) to identify and filter the simulation data of the reaction system evolution, extracting runaway characterization data that matched the experimental detection results. Based on the runaway simulation data extracted from the online analysis of intermediate product information, the evolution process of the reactant and product molecular structures of characteristic intermediate products was tracked, and the microscopic molecular structure evolution path of the ethylene polymerization reaction system runaway process and the online simulation results of the secondary decomposition products of ethylene and polyethylene molecules in the reaction system were statistically obtained.

[0049] Please refer to Figure 2 The second aspect of the present invention provides a microscopic characterization device for reaction runaway, the device comprising: a model building unit for constructing a closed-space three-dimensional molecular model of a reaction system; a simulation calculation unit for performing reaction runaway simulation calculations on the closed-space three-dimensional molecular model using reaction force field parameters to obtain reaction runaway simulation calculation results; a detection unit for detecting changes in the molecular functional groups of reactants in the reaction runaway using adiabatic calorimetry and identifying characteristic intermediate products in the reaction runaway; an extraction unit for extracting reaction runaway simulation calculation results that match the changes in molecular functional groups and the characteristic intermediate products to obtain reaction runaway characterization data; and a determination unit for determining the microscopic molecular evolution path and secondary decomposition products in the reaction runaway based on the reaction runaway characterization data, so as to perform microscopic characterization of the reaction runaway.

[0050] Furthermore, the construction of the closed-space three-dimensional molecular model of the reaction system includes: constructing the two-dimensional molecular structure of each component in the reaction system; constructing the three-dimensional structure of each component's two-dimensional molecular structure to obtain the three-dimensional molecular structure of each component; optimizing the three-dimensional molecular structure of each component; and, according to the composition of each component in the reaction system, importing the optimized three-dimensional molecular structure of each component into a periodic cubic box to obtain the closed-space three-dimensional molecular model of the reaction system.

[0051] Furthermore, the elements of the reactive force field parameters correspond to the elements in the reactive system.

[0052] Furthermore, the simulation results of the reaction runaway include: all molecular evolution, intermediate products, and free radical data of the reaction system during thermal runaway.

[0053] Furthermore, the detection unit includes an adiabatic reactor and an infrared spectrometer; the step of using adiabatic calorimetry to detect the changes in the molecular functional groups of the reactants in the runaway reaction includes: detecting the changes in the molecular functional groups of the reactants in the runaway reaction using an adiabatic reactor and an infrared spectrometer.

[0054] Further, determining the characteristic intermediate product in the runaway reaction includes: detecting the nucleus ratio of intermediate products in the runaway reaction, and analyzing the structure of intermediate products based on the nucleus ratio of intermediate products; and determining the characteristic intermediate product by combining the changes in the molecular functional groups of the reactants in the runaway reaction and the structure of the intermediate product.

[0055] A third aspect of the present invention provides a microscopic characterization system for runaway reactions, comprising: the microscopic characterization device for runaway reactions described above.

[0056] A fourth aspect of the present invention provides a computer-readable storage medium storing instructions that, when executed on a computer, cause the computer to perform the aforementioned method for characterizing runaway reactions.

[0057] The preferred embodiments of the present invention have been described in detail above with reference to the accompanying drawings. However, the present invention is not limited to the specific details of the above embodiments. Within the scope of the technical concept of the present invention, various simple modifications can be made to the technical solution of the present invention, and these simple modifications all fall within the protection scope of the present invention.

[0058] It should also be noted that the various specific technical features described in the above specific embodiments can be combined in any suitable manner without contradiction. In order to avoid unnecessary repetition, the present invention will not describe the various possible combinations separately.

[0059] Furthermore, various different embodiments of the present invention can be combined in any way, as long as they do not violate the spirit of the present invention, they should also be regarded as the content disclosed by the present invention.

Claims

1. A method for microscopic characterization of runaway reactions, characterized in that, The microscopic characterization methods for runaway reactions include: Constructing a closed-space three-dimensional molecular model of a reaction system includes: constructing a two-dimensional molecular structure for each component in the reaction system; constructing a three-dimensional structure for each component's two-dimensional molecular structure to obtain a three-dimensional molecular structure for each component; optimizing the three-dimensional molecular structure for each component; and, based on the composition of each component in the reaction system, importing the optimized three-dimensional molecular structure of each component into a periodic cubic box to obtain a closed-space three-dimensional molecular model of the reaction system. The reaction runaway simulation calculation was performed on the three-dimensional molecular model in the closed space using the reaction force field parameters, and the simulation calculation results were obtained. The changes in the molecular functional groups of the reactants in the reaction system during the runaway reaction were detected by adiabatic calorimetry, and the characteristic intermediate products in the runaway reaction were identified. Extract the reaction runaway simulation calculation results that match the changes in the molecular functional groups and the characteristic intermediates to obtain reaction runaway characterization data; Based on the runaway reaction characterization data, the evolution of reactant and product molecular structures related to the characteristic intermediate molecular structure is traced to determine the microscopic molecular evolution path and secondary decomposition products in the runaway reaction, so as to perform microscopic characterization of the runaway reaction.

2. The microscopic characterization method for reaction runaway according to claim 1, characterized in that, The elements of the reaction force field parameters correspond to the elements in the reaction system.

3. The microscopic characterization method for reaction runaway according to claim 1, characterized in that, The simulation results of the reaction runaway include: all molecular evolution, intermediate products, and free radical data of the reaction system during thermal runaway.

4. The microscopic characterization method for reaction runaway according to claim 1, characterized in that, The method of detecting changes in the molecular functional groups of reactants in the reaction system during the runaway reaction using adiabatic calorimetry includes: An adiabatic reactor and an infrared spectrometer were used to detect changes in the molecular functional groups of the reactants in the runaway reaction.

5. The microscopic characterization method for reaction runaway according to claim 4, characterized in that, The determination of the characteristic intermediates in the runaway reaction includes: The nucleus ratio of intermediate products during the runaway reaction is detected, and the structure of intermediate products is analyzed based on the nucleus ratio of intermediate products. The characteristic intermediate product is determined by combining the changes in the molecular functional groups of the reactants and the structure of the intermediate product during the runaway reaction.

6. A microscopic characterization device for reaction runaway, characterized in that, The microscopic characterization device for runaway reaction includes: The model building unit is used to construct a closed-space three-dimensional molecular model of the reaction system, including: constructing the two-dimensional molecular structure of each component in the reaction system; constructing a three-dimensional structure of the two-dimensional molecular structure of each component to obtain the three-dimensional molecular structure of each component; optimizing the three-dimensional molecular structure of each component; and importing the optimized three-dimensional molecular structure of each component into a periodic cubic box according to the composition of each component in the reaction system to obtain the closed-space three-dimensional molecular model of the reaction system. The simulation calculation unit is used to perform reaction runaway simulation calculations on the closed space three-dimensional molecular model using reaction force field parameters, and to obtain the reaction runaway simulation calculation results. The detection unit is used to detect changes in the molecular functional groups of the reactants in the reaction system during the runaway reaction using an adiabatic calorimeter, and to identify the characteristic intermediate products in the runaway reaction. An extraction unit is used to extract reaction runaway simulation calculation results that match the changes in the molecular functional groups and the characteristic intermediate products, and to obtain reaction runaway characterization data; The determination unit is used to track the evolution of reactant and product molecular structures related to the molecular structure of the characteristic intermediate product based on the runaway reaction characterization data, and to determine the microscopic molecular evolution path and secondary decomposition products in the runaway reaction, so as to perform microscopic characterization of the runaway reaction.

7. The microscopic characterization device for reaction runaway according to claim 6, characterized in that, The elements of the reaction force field parameters correspond to the elements in the reaction system.

8. The microscopic characterization device for reaction runaway according to claim 6, characterized in that, The simulation results of the reaction runaway include: all molecular evolution, intermediate products, and free radical data of the reaction system during thermal runaway.

9. The microscopic characterization device for reaction runaway according to claim 6, characterized in that, The detection unit includes an insulated reactor and an infrared spectrometer; The method of detecting changes in the molecular functional groups of reactants in the reaction system during the runaway reaction using adiabatic calorimetry includes: The changes in the molecular functional groups of the reactants in the runaway reaction were detected using an adiabatic reactor and an infrared spectrometer.

10. The microscopic characterization device for reaction runaway according to claim 9, characterized in that, The determination of the characteristic intermediates in the runaway reaction includes: The nucleus ratio of intermediate products during the runaway reaction is detected, and the structure of intermediate products is analyzed based on the nucleus ratio of intermediate products. The characteristic intermediate product is determined by combining the changes in the molecular functional groups of the reactants and the structure of the intermediate product during the runaway reaction.

11. A microscopic characterization system for runaway reactions, characterized in that, include: The microscopic characterization device for reaction runaway as described in any one of claims 6-10.

12. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores instructions that, when executed on a computer, cause the computer to perform the microscopic characterization method for runaway reaction as described in any one of claims 1-5.

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