Environment-friendly insulating gas molecules and high-throughput design method and related device thereof

Abstract

This invention discloses an environmentally friendly insulating gas molecule and its high-throughput design method and related apparatus, belonging to the field of novel environmentally friendly insulating gas molecule design technology. By establishing a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules, a gas molecule performance evaluation and prediction model is constructed using this database. A molecular structure gene scoring system is established, dominant genes are extracted and recombinated, and chemical space for high-throughput screening is increased by adding groups to the backbone. The performance evaluation and prediction model is used to perform high-throughput screening on a massive number of molecules in an open-source database and molecules generated by adding groups to the backbone. Based on the target property range, a novel environmentally friendly insulating gas molecule is finally obtained. This invention can quickly and accurately evaluate and predict the performance of gases, improve high-throughput screening capabilities, save significant manpower, material resources, and time, and ultimately obtain a novel environmentally friendly insulating gas molecule.

Description

Technical Field

[0001] This invention belongs to the field of novel environmentally friendly insulating gas molecule design technology, and relates to an environmentally friendly insulating gas molecule and its high-throughput design method and related devices. Background Technology

[0002] Sulfur hexafluoride (SF6) is currently the most widely used gas in medium and high voltage applications, possessing excellent insulation and arc-quenching properties. However, it also poses significant environmental problems. Therefore, SF6 replacement is an urgent need for greenhouse gas emission reduction in the power industry.

[0003] Currently, there has been no breakthrough in finding an environmentally friendly insulating gas to replace SF6 for nearly half a century. The ideal new environmentally friendly insulating gas requires extremely stringent conditions: its overall insulation performance must be roughly equivalent to SF6, it should not be easily liquefied, its global warming potential (GWP) should be as low as possible, it should not deplete the ozone layer, it should be stable within equipment, and it should be safe and non-toxic. In the 1960s, perfluoroisobutyronitrile (C4F7N) and perfluoropentanone (C5F7N) were proposed abroad. 10 New environmentally friendly insulating gases such as O and trifluorosulfur nitrogen (NSF3) are available, but it is still difficult to balance insulation, liquefaction, environmental protection, and safety simultaneously; C4F7N has a high global warming potential; C5F 10 O has an excessively high liquefaction temperature. To address this issue, mixing it with N2 or CO2 results in a simple "linear summation" of the insulating gas system's properties, failing to achieve true complementarity in insulation and liquefaction temperature between gases. Furthermore, there has been no breakthrough in the design and screening of novel insulating gases. Existing empirical molecular design and hybridization methods rely entirely on experience, are time-consuming and labor-intensive, and therefore cannot quickly and accurately design novel environmentally friendly insulating gas molecules. Therefore, it is crucial to balance computational efficiency and accuracy, rapidly identifying potential novel insulating gas molecules from among numerous designed molecules. Summary of the Invention

[0004] This invention provides an environmentally friendly insulating gas molecule and its high-throughput design method and related apparatus to solve the technical problems of long calculation cycles and low accuracy in existing molecular design methods.

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

[0006] In a first aspect, the present invention provides an environmentally friendly high-throughput design method for insulating gas molecules, comprising the following steps:

[0007] Establish a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules;

[0008] A gas molecule performance evaluation and prediction model was constructed using a dedicated database.

[0009] Advantageous genes are selected and recombined using gas molecule performance evaluation and prediction models. Novel molecular structures are constructed by adding groups to the backbone, increasing the chemical space for high-throughput screening.

[0010] The properties of all molecules within a dedicated database and chemical space are calculated using a gas molecule property evaluation and prediction model.

[0011] By defining the property range and screening all calculated molecular properties, environmentally friendly insulating gas molecules that meet the design requirements are obtained.

[0012] Furthermore, the step of establishing a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules specifically includes:

[0013] High-throughput particle beam experiments were conducted, and a low-energy ion-molecule velocity imaging device was used to measure the momentum distribution of product ions in three-dimensional space to obtain ion-molecule reaction kinetics information. The partial cross-sections and total cross-sections corresponding to different ionization and dissociation channels and adsorption dissociation channels of insulating gas molecules were measured by positive ion mass spectrometry of electron collision ionization and negative ion mass spectrometry of low-energy electron attachment dissociation.

[0014] The microscopic and transient physical processes of electron avalanche discharge in insulating gas were quantitatively analyzed using high-precision pulsed Townsend experimental techniques. Key electron group parameters were obtained through electron dynamics and ion dynamics processes, and the critical breakdown field strength was obtained.

[0015] The collisional ionization cross section of insulating gas molecules was calculated using two semi-empirical quantum chemical methods, BEB and DM. Based on the R-matrix theory, the molecular elastic collision cross section, momentum transfer cross section, electronic collision excitation cross section, vibrational excitation cross section, and rotational excitation cross section were calculated for both lower and higher energy ranges. The lower energy range is below 10 eV, and the higher energy range is above 100 eV.

[0016] The particle composition is obtained by solving for the minimum Gibbs free energy of the system, and then the critical breakdown field strength of the hot arc plasma is obtained. The thermodynamic parameters of the insulating gas molecules are calculated according to the standard thermodynamic function. The transport parameters of the arc plasma are obtained by approximating the Boltzmann equation by the Sonine polynomial expansion according to the Chapman-Enskog theory. The radiation coefficient of the arc plasma is also calculated.

[0017] Furthermore, the step of constructing a gas molecule performance evaluation and prediction model using a dedicated database specifically includes:

[0018] Using a dataset of gas molecule collision cross sections from a dedicated database, the critical breakdown field strength of the gas is calculated by solving the Boltzmann equation, which is then used for insulation strength evaluation.

[0019] Information describing molecules is calculated using the open-source chemical information toolkit RDKit and molecular SMILES codes. Machine learning techniques are then used to train and optimize gas molecule liquefaction temperature prediction models and GWP prediction models.

[0020] Quantitative evaluation of gas arc extinguishing performance was conducted using gas physical property parameters, magnetohydrodynamic model, thermal breakdown assessment model, and electrical breakdown assessment model.

[0021] The gas molecular structure was optimized using density functional theory and Gaussian software, and a kinetic model was established to calculate the thermal decomposition of the gas and the composition of the products, thereby evaluating the thermal stability of the gas.

[0022] Molecular toxicity can be predicted using toxicity prediction software.

[0023] Furthermore, the steps of selecting dominant genes and performing gene recombination through a gas molecule performance evaluation and prediction model, and constructing novel molecular structures by adding groups to the backbone to increase the chemical space for high-throughput screening, specifically include: ranking the importance of different molecular structures to molecular properties using a gas molecule performance evaluation and prediction model, selecting dominant genes and performing gene recombination, and constructing novel molecular structures by adding groups to the backbone to increase the chemical space for high-throughput screening.

[0024] Furthermore, in the step of calculating the molecular properties of all molecules in the dedicated database and chemical space using the gas molecule performance evaluation and prediction model, the obtained molecular properties include: molecular insulation strength, liquefaction temperature, GWP, arc quenching performance, and toxicity.

[0025] Furthermore, the property range is as follows: insulation strength relative to SF6 >1, liquefaction temperature <-20℃, GWP <1200, toxicity LC50 >20000mL / L.

[0026] Secondly, the present invention provides an environmentally friendly insulating gas molecule, which is obtained by the above-mentioned high-throughput design method for an environmentally friendly insulating gas molecule, and the environmentally friendly insulating gas molecule is bis(trifluoromethyl) sulfide.

[0027] Thirdly, the present invention provides an environmentally friendly high-throughput design system for insulating gas molecules, comprising:

[0028] The database module is used to establish a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules;

[0029] The model building module is used to build gas molecule performance evaluation and prediction models using a dedicated database;

[0030] The chemical space module is used to select dominant genes and perform gene recombination through gas molecule performance evaluation and prediction models, and to construct novel molecular structures by adding groups to the skeleton, thereby increasing the chemical space for high-throughput screening.

[0031] The calculation module is used to calculate the properties of all molecules in a dedicated database and chemical space using a gas molecule performance evaluation and prediction model;

[0032] The screening module is used to set the property range, screen all the molecular properties obtained from the calculation, and obtain environmentally friendly insulating gas molecules that meet the design requirements.

[0033] Fourthly, the present invention provides a computer device including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement the steps of the method described above.

[0034] Fifthly, the present invention provides a computer-readable storage medium storing a computer program that, when executed by a processor, implements the steps of the method described above.

[0035] Compared with the prior art, the present invention has the following beneficial effects:

[0036] This invention discloses an environmentally friendly insulating gas molecule and its high-throughput design method and related apparatus. By establishing a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules, a gas molecule performance evaluation and prediction model is constructed using this database. A molecular structure gene scoring system is established, dominant genes are extracted and recombinated, and chemical space for high-throughput screening is increased by adding groups to the backbone. The performance evaluation and prediction model is used to perform high-throughput screening on a massive number of molecules in an open-source database and molecules generated by adding groups to the backbone. Based on the target property range, a novel environmentally friendly insulating gas molecule is finally obtained. This invention prioritizes the importance of different molecular structures on molecular properties, i.e., scores molecular fragments, selects dominant genes, and performs gene recombination, avoiding the limitations of manual empirical molecular hybridization design. This invention improves the accuracy of designing novel environmentally friendly insulating gas molecules and effectively finds a novel environmentally friendly insulating gas molecule, bis(trifluoromethyl)sulfide, with excellent comprehensive performance. This invention constructs a dedicated database for insulating gases based on materials genome engineering. It utilizes artificial intelligence and other methods to build gas molecule performance evaluation and prediction models, exploring the influence mechanisms between molecular structure and gas properties. This enables rapid and accurate performance evaluation and prediction of gases, enhancing high-throughput screening capabilities and saving significant manpower, resources, and time. Ultimately, it yields a novel environmentally friendly insulating gas molecule. This significantly improves the design capability of novel environmentally friendly insulating gas molecules, solving the problems of blind and time-consuming empirical molecular design. Through high-throughput algorithms such as machine learning, it drastically shortens the design cycle of novel environmentally friendly insulating gases, significantly improving design efficiency. Attached Figure Description

[0037] To more clearly illustrate the technical solutions of the embodiments of the present invention, the accompanying drawings used in the embodiments will be briefly introduced below. It should be understood that the following drawings only show some embodiments of the present invention and should not be regarded as a limitation on the scope. For those skilled in the art, other related drawings can be obtained based on these drawings without creative effort.

[0038] Figure 1 This is a flowchart of the method of the present invention;

[0039] Figure 2 This is a schematic diagram of the system of the present invention;

[0040] Figure 3 This is a simplified flowchart of an embodiment of the present invention;

[0041] Figure 4 This is a schematic diagram illustrating the extraction of dominant genes in an embodiment of the present invention;

[0042] Figure 5 This is a schematic diagram of high-throughput molecular design according to an embodiment of the present invention;

[0043] Figure 6 This is a schematic diagram of high-throughput structure screening according to an embodiment of the present invention;

[0044] Figure 7 This is a structural diagram of bis(trifluoromethyl) sulfide according to an embodiment of the present invention;

[0045] Figure 8 The effective ionization rate of bis(trifluoromethyl)sulfide was measured in an embodiment of the present invention.

[0046] Figure 9 The insulation strength of bis(trifluoromethyl) sulfide was measured in an embodiment of the present invention;

[0047] Figure 10 This is a schematic diagram of the computer device structure of the present invention. Detailed Implementation

[0048] To make the objectives, technical solutions, and advantages of the embodiments of the present invention clearer, the technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some embodiments of the present invention, and not all embodiments. The components of the embodiments of the present invention described and shown in the accompanying drawings can generally be arranged and designed in various different configurations.

[0049] Therefore, the following detailed description of the embodiments of the invention provided in the accompanying drawings is not intended to limit the scope of the claimed invention, but merely to illustrate selected embodiments of the invention. All other embodiments obtained by those skilled in the art based on the embodiments of the invention without inventive effort are within the scope of protection of the invention.

[0050] It should be noted that similar labels and letters in the following figures indicate similar items. Therefore, once an item is defined in one figure, it does not need to be further defined and explained in subsequent figures.

[0051] In the description of the embodiments of the present invention, it should be noted that if terms such as "upper," "lower," "horizontal," or "inner" indicate the orientation or positional relationship based on the orientation or positional relationship shown in the accompanying drawings, or the orientation or positional relationship commonly used when the product of the invention is in use, they are only for the convenience of describing the present invention and simplifying the description, and do not indicate or imply that the device or element referred to must have a specific orientation, or be constructed and operated in a specific orientation, and therefore should not be construed as a limitation of the present invention. Furthermore, terms such as "first" and "second" are only used to distinguish descriptions and should not be construed as indicating or implying relative importance.

[0052] Furthermore, the use of the term "horizontal" does not imply that the component must be absolutely horizontal, but rather that it can be slightly tilted. For example, "horizontal" simply means that its direction is more horizontal than "vertical," and does not mean that the structure must be completely horizontal, but can be slightly tilted.

[0053] In the description of the embodiments of the present invention, it should also be noted that, unless otherwise explicitly specified and limited, the terms "set," "install," "connect," and "link" should be interpreted broadly. For example, they can refer to a fixed connection, a detachable connection, or an integral connection; they can refer to a mechanical connection or an electrical connection; they can refer to a direct connection or an indirect connection through an intermediate medium; and they can refer to the internal connection of two components. Those skilled in the art can understand the specific meaning of the above terms in the present invention according to the specific circumstances.

[0054] The present invention will now be described in further detail with reference to the accompanying drawings:

[0055] See Figure 1 This invention discloses a high-throughput design method for environmentally friendly insulating gas molecules, comprising the following steps:

[0056] S1. Establish a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules;

[0057] S101, conducts high-throughput particle beam experiments, uses a low-energy ion-molecule velocity imaging device to measure the momentum distribution of product ions in three-dimensional space, obtains ion-molecule reaction kinetic information, and achieves the measurement of the partial cross-sections and total cross-sections corresponding to different ionization and dissociation channels and adsorption dissociation channels of novel environmentally friendly gas molecules by positive ion mass spectrometry of electron collision ionization and negative ion mass spectrometry of low-energy electron attachment dissociation.

[0058] It should be noted that high-precision particle beam experiments are conducted using a molecular electron attachment dissociation high-resolution spectrometer. The collision chamber pressure is controlled below 1 Pa to ensure that each electron collides with only one molecule, making it suitable for novel gases with small sample gas volumes. Particle beam experiments can obtain information such as the mass spectra of positive ion species generated by electron collision ionization at different incident electron energies, the mass spectra of negative ion species generated by electron attachment dissociation at different incident electron energies, and velocity images (i.e., their kinetic energy and angular distribution) of negative ion fragment products. The experiment uses a mixture of a gas with a known cross-section (standard gas) and a novel gas as the sample gas. A specific voltage is applied to the velocity imaging lens and detector, and positive and negative ion products are collected separately. By comparing the measured data with the signal intensity of the standard gas, the absolute cross-section of the product ions is obtained, allowing for the quantitative determination of the ionization and adsorption cross-sections of the novel gas.

[0059] S102 utilizes high-precision pulsed Townsend experimental technology to quantitatively analyze the microscopic and transient physical processes of electron avalanche discharge in novel environmentally friendly gases. Through electron dynamics processes and ion dynamics processes such as desorption and ion conversion, key electron group parameters such as ionization rate coefficient, adsorption rate coefficient, electron drift velocity, and diffusion coefficient are obtained, and the critical breakdown field strength is also obtained, achieving high-throughput characterization and evaluation of the insulation performance of environmentally friendly gases.

[0060] It should be noted that the high-precision pulsed Townsend (PT) experiment can rapidly and accurately test and evaluate the insulation performance of a small amount of sample gas. Taking the novel environmentally friendly insulating gas molecule found in this invention as an example, only about 1.5g is needed for a single pulsed Townsend experiment at 100Pa. Furthermore, the PT experiment at low pressure provides ideal experimental conditions and a large amount of basic data, simultaneously obtaining the gas's effective ionization rate coefficient, electron drift velocity, and density-normalized longitudinal electron diffusion coefficient, among other electron transport parameters. In addition, when considering the discharge process at higher pressures, the reaction rate coefficients of each ion can also be obtained. Based on the measured effective ionization rate coefficient, the critical breakdown field strength of the sample gas can be obtained, and its insulation strength can be evaluated. Given that the critical breakdown field strength of SF6 is 360Td, the ratio of the critical breakdown field strength of the sample gas to that of SF6 represents the insulation strength of the sample gas relative to SF6. This evaluation method is universal and can be compared and verified with macroscopic breakdown experiments. Furthermore, the PT experiment can not only evaluate pure gases, but also conduct experiments on novel environmentally friendly gases and their mixtures. Based on the electron dynamics model, it can measure electron group parameters and critical breakdown field strength to reveal the synergistic effect mechanism of mixed gases.

[0061] S103 employs two semi-empirical quantum chemical methods, BEB and DM, to calculate the collisional ionization cross-sections of novel environmentally friendly gas molecules. Based on the R-matrix theory, the elastic collision cross-sections, momentum transfer cross-sections, electron collision excitation cross-sections, vibrational excitation cross-sections, and rotational excitation cross-sections are calculated for both lower energy (below 10 or tens of eV) and higher energy (above 100 eV). Finally, a comprehensive sub-database of microscopic discharge parameters for novel environmentally friendly gases is established.

[0062] S104 obtains the particle composition by solving for the minimum Gibbs free energy of the system, and then obtains the critical breakdown field strength of the hot arc plasma; calculates thermodynamic parameters such as mass density, specific enthalpy, specific entropy, and specific heat according to standard thermodynamic functions; obtains transport parameters such as electrical conductivity, thermal conductivity, and viscosity coefficient of the arc plasma by approximating the Boltzmann equation through Sonine polynomial expansion based on Chapman-Enskog theory; studies methods for calculating the radiation coefficient of arc plasma such as the net radiation coefficient (NEC) model and the P1 model, and obtains the radiation coefficient of a novel environmentally friendly gas.

[0063] It should be noted that macroscopic physical properties can be obtained solely from the chemical formula of the molecules, and the calculation speed is fast, with a single computer capable of performing calculations every 30 seconds per property. Macroscopic physical properties include density, enthalpy, specific heat, speed of sound, electrical conductivity, thermal conductivity, viscosity coefficient, and diffusion coefficient.

[0064] Based on the above process, a dedicated database of microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules was constructed.

[0065] S2, using a dedicated database to construct a gas molecule performance evaluation and prediction model;

[0066] S201 uses a dataset of gas molecule collision sections in a dedicated database to calculate the critical breakdown field strength of gas by solving the Boltzmann equation, which is used for insulation strength evaluation.

[0067] It should be noted that the critical breakdown field strength of the gas is calculated using a gas collision cross-section dataset. By solving the Boltzmann equation, the corresponding electron energy distribution function (EEDF) is calculated, thereby obtaining parameters such as the ionization and adsorption collision reaction coefficients and electron mobility of the gas, and determining the critical breakdown field strength. The calculation speed is fast, with a single computer capable of performing calculations every 5 minutes per type, enabling high-throughput characterization and evaluation of the insulation performance of environmentally friendly gases.

[0068] S202 uses the open-source chemical information toolkit RDKit and molecular SMILES codes to calculate information describing molecules, and uses machine learning techniques to train and optimize gas molecule liquefaction temperature prediction models and GWP prediction models.

[0069] It should be noted that machine learning techniques are used to train and optimize the gas liquefaction temperature prediction model. One of the machine learning methods can be CNN or RF. Taking CNN as an example, the calculated molecular information is used as the input to the neural network, and the gas liquefaction temperature data is used as the output. The sample set is divided into a training set and a validation set for model training and validation. By setting different model parameters for the neural network, the molecular liquefaction temperature prediction model is considered trained when the coefficient of determination on the validation set reaches 0.9 or higher.

[0070] S203, by establishing a magnetohydrodynamic model and combining it with thermal breakdown assessment and electrical breakdown assessment models, achieves quantitative evaluation of the arc extinguishing performance of a new type of environmentally friendly gas.

[0071] It should be noted that, relying on the Debye–Hückel correction principle for charged particle interactions in high-temperature plasma and the Virial correction theory for low-temperature gases, the microscopic particle composition under the control of the chemical potential of the arc thermoplasm and the Dalton partial pressure constraint is precisely evaluated. Based on NASA's computer code CEA least-squares fitting of particle thermochemical functions, macroscopic thermodynamic properties such as ρCp and ρh of environmentally friendly gases are rapidly obtained, enabling high-throughput digital evaluation of their arc energy dissipation performance. Based on the Devoto electron-heavy particle decoupling theory, the dimensionality of complex plasma interaction relationships is reduced, simplifying the Sonine polynomial linear expansion series of transport coefficients. High-throughput solution of the nonlinear high-order matrix of particle collisions is achieved using a multi-core parallel computing method, rapidly evaluating the transport and arc-extinguishing characteristics of environmentally friendly gases. A parallelized arc magnetohydrodynamic solution model is established. A partitioning method based on the error equalization principle and an adaptive optimization strategy are adopted to achieve efficient partitioning of parallel tasks. At the same time, a communication protocol suitable for multi-physics coupling is selected to achieve fast, efficient and accurate information transmission between subtasks. A high-performance cluster system is used to carry out parallelized and high-throughput computing. A three-stage KEMA arc model with a "slow-medium-fast" process is used to accurately describe the thermal and electrical breakdown characteristics of the arc zero zone. The arc extinguishing performance of environmentally friendly gas is evaluated quantitatively with high throughput.

[0072] S204 uses density functional theory and Gaussian software to optimize the molecular structure of gas, establish a kinetic model to calculate the thermal decomposition and product composition of the gas, and evaluate the thermal stability of the gas.

[0073] It should be noted that the establishment of the kinetic model for calculating the thermal decomposition of the gas and the composition of its products requires the construction and optimization of molecular structures based on density functional theory and transition state theory. Through potential energy surface scanning and transition state search, all possible decomposition pathways, as well as the structures of transition states and intermediates, are determined. The kinetic model describes the change in particle concentration over time using kinetic equations. At a given temperature, the chemical reaction rate constant is used as the input parameter to the kinetic model to calculate the concentration of each particle. The model assumes that all reactions are reversible and neglects the effects of three-body collisions.

[0074] S205 utilizes toxicity prediction software to predict molecular toxicity.

[0075] S3 selects dominant genes and performs gene recombination through a gas molecule performance evaluation and prediction model, and constructs novel molecular structures by adding groups to the backbone, thereby increasing the chemical space for high-throughput screening.

[0076] A gas molecule performance evaluation and prediction model was established using S2, and a machine learning algorithm was built. (See [link / reference]). Figure 3 and Figure 4The importance of different molecular structures to molecular properties is ranked, i.e., molecular fragments are scored, dominant genes are selected and recombined, and novel molecular structures are constructed by adding groups to the backbone, increasing the chemical space for high-throughput screening, such as... Figure 5 , Figure 6 As shown.

[0077] It should be noted that high-throughput molecular screening and performance prediction can be carried out using molecular liquefaction temperature prediction models and GWP prediction models, with a single screening capability of up to 10. 6 Scale. After obtaining molecular descriptor information, massive screening can be performed to narrow down the range of target structures. Target structures are then screened through performance prediction. A machine learning algorithm is built to rank the importance of different molecular structures to molecular properties. Machine learning can use either CNN or RF. Taking RF as an example, the calculated molecular structure information is used as the input to the RF model, and gas molecular property data is used as the output. The sample set is divided into a training set and a validation set for model training and validation. By setting different model parameters, the molecular structure-molecular property relationship model is trained when the validation set determination coefficient reaches above 0.9. Through sensitivity analysis, the importance of different molecular structure information to molecular properties is ranked, i.e., molecular fragments are scored, and those with higher scores are considered dominant molecular structures, i.e., dominant genes. The scoring of molecular fragments, selection of dominant genes, and gene recombination are then performed. Novel molecular structures are constructed by adding groups to the backbone, applying advanced concepts of materials genome engineering. The design capability reaches 10 molecules / second, and molecular design and screening can reach 10 per cycle. 6 This scale can significantly improve R&D efficiency.

[0078] S4 uses a gas molecule performance evaluation and prediction model to calculate the properties of all molecules in a dedicated database and chemical space, including the molecule's insulating strength, liquefaction temperature, GWP, arc quenching performance, and toxicity.

[0079] S5. Define the property range, screen all calculated molecular properties, and obtain environmentally friendly insulating gas molecules that meet the design requirements. The property range is: insulation strength relative to SF6 > 1, liquefaction temperature < -20℃, GWP < 1200, toxicity LC50 > 20000 mL / L. See also... Figure 7 Ultimately, the novel environmentally friendly insulating gas molecule was identified as bis(trifluoromethyl) sulfide, such as... Figure 8 The figure shows the effective ionization rates of bis(trifluoromethyl) sulfide measured by PT experiment (pure N2, a mixture of 19.34% sulfide and nitrogen, and pure sulfide gas, respectively). Figure 9 The insulation strength of bis(trifluoromethyl) sulfide was measured using a PT experiment. The basic parameters of bis(trifluoromethyl) sulfide are shown in Table 1 below.

[0080] Table 1 Basic parameters of bis(trifluoromethyl sulfide)

[0081] Key parameters <![CDATA[C2F6S]]> Boiling point / °C -22 GWP 2.8 <![CDATA[Relative SF6 insulation strength]]> ≈1.7

[0082] See Figure 2 This invention discloses an environmentally friendly high-throughput design system for insulating gas molecules, including a database module, a model building module, a chemical space module, a calculation module, and a screening module.

[0083] The database module is used to establish a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules; the model building module is used to construct a gas molecule performance evaluation and prediction model using the dedicated database; the chemical space module is used to select advantageous genes and perform gene recombination through the gas molecule performance evaluation and prediction model, construct novel molecular structures by adding groups to the skeleton, and increase the chemical space for high-throughput screening; the calculation module is used to calculate the properties of all molecules in the dedicated database and chemical space using the gas molecule performance evaluation and prediction model; and the screening module is used to set the property range, screen all the calculated molecular properties, and obtain environmentally friendly insulating gas molecules that meet the design requirements.

[0084] See Figure 10 This invention discloses a computer device, including a memory, a processor, and a computer program stored in the memory and executable on the processor. When the processor executes the computer program, it implements the steps of the method described above.

[0085] This invention discloses a computer-readable storage medium storing a computer program that, when executed by a processor, implements the steps of the method described above.

[0086] Those skilled in the art will understand that embodiments of the present invention can be provided as methods, systems, or computer program products. Therefore, the present invention can take the form of a completely hardware embodiment, a completely software embodiment, or an embodiment combining software and hardware aspects. Furthermore, the present invention can take the form of a computer program product embodied on one or more computer-usable storage media (including, but not limited to, disk storage, CD-ROM, optical storage, etc.) containing computer-usable program code.

[0087] This invention is described with reference to flowchart illustrations and / or block diagrams of methods, apparatus (systems), and computer program products according to embodiments of the invention. It will be understood that each block of the flowchart illustrations and / or block diagrams, and combinations of blocks in the flowchart illustrations and / or block diagrams, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, special-purpose computer, embedded processor, or other programmable data processing apparatus to produce a machine, such that the instructions, which execute via the processor of the computer or other programmable data processing apparatus, generate instructions for implementing the flowchart illustrations and / or block diagrams. Figure 1 One or more processes and / or boxes Figure 1 A device that provides the functions specified in one or more boxes.

[0088] These computer program instructions may also be stored in a computer-readable storage medium that can direct a computer or other programmable data processing device to function in a particular manner, such that the instructions stored in the computer-readable storage medium produce an article of manufacture including instruction means, which are implemented in a process Figure 1 One or more processes and / or boxes Figure 1 The function specified in one or more boxes.

[0089] These computer program instructions may also be loaded onto a computer or other programmable data processing equipment to cause a series of operational steps to be performed on the computer or other programmable equipment to produce a computer-implemented process, thereby providing instructions that execute on the computer or other programmable equipment for implementing the process. Figure 1 One or more processes and / or boxes Figure 1 The steps of the function specified in one or more boxes.

[0090] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present invention and not to limit it. Although the present invention has been described in detail with reference to the above embodiments, those skilled in the art should understand that modifications or equivalent substitutions can still be made to the specific implementation of the present invention. Any modifications or equivalent substitutions that do not depart from the spirit and scope of the present invention should be covered within the scope of protection of the claims of the present invention.

Claims

1. A high-throughput design method for environmentally friendly insulating gas molecules, characterized in that, Includes the following steps: Establish a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules, specifically including: High-throughput particle beam experiments were conducted, and a low-energy ion-molecule velocity imaging device was used to measure the momentum distribution of product ions in three-dimensional space to obtain ion-molecule reaction kinetics information. The partial cross-sections and total cross-sections corresponding to different ionization and dissociation channels and adsorption dissociation channels of insulating gas molecules were measured by positive ion mass spectrometry of electron collision ionization and negative ion mass spectrometry of low-energy electron attachment dissociation. The microscopic and transient physical processes of electron avalanche discharge in insulating gas were quantitatively analyzed using high-precision pulsed Townsend experimental techniques. Key electron group parameters were obtained through electron dynamics and ion dynamics processes, and the critical breakdown field strength was obtained. The collisional ionization cross section of insulating gas molecules was calculated using two semi-empirical quantum chemical methods, BEB and DM. Based on the R-matrix theory, the molecular elastic collision cross section, momentum transfer cross section, electronic collision excitation cross section, vibrational excitation cross section, and rotational excitation cross section were calculated for both lower and higher energy ranges. The lower energy range is below 10 eV, and the higher energy range is above 100 eV. The particle composition is obtained by solving for the minimum Gibbs free energy of the system, and then the critical breakdown field strength of the hot arc plasma is obtained; the thermodynamic parameters of the insulating gas molecules are calculated according to the standard thermodynamic function; the transport parameters of the arc plasma are obtained by approximating the Boltzmann equation by the Sonine polynomial expansion according to the Chapman-Enskog theory; and the radiation coefficient of the arc plasma is calculated. A gas molecule performance evaluation and prediction model was constructed using a dedicated database. Advantageous genes are selected and recombined using gas molecule performance evaluation and prediction models. Novel molecular structures are constructed by adding groups to the backbone, increasing the chemical space for high-throughput screening. The properties of all molecules within a dedicated database and chemical space are calculated using a gas molecule property evaluation and prediction model. By defining the property range and screening all calculated molecular properties, environmentally friendly insulating gas molecules that meet the design requirements are obtained.

2. The environmentally friendly insulating gas molecule high-flux design method according to claim 1, characterized in that, The steps for constructing a gas molecule performance evaluation and prediction model using a dedicated database specifically include: Using a dataset of gas molecule collision cross sections from a dedicated database, the critical breakdown field strength of the gas is calculated by solving the Boltzmann equation, which is then used for insulation strength evaluation. Information describing molecules is calculated using the open-source chemical information toolkit RDKit and molecular SMILES codes. Machine learning techniques are then used to train and optimize gas molecule liquefaction temperature prediction models and GWP prediction models. Quantitative evaluation of gas arc extinguishing performance was conducted using gas physical property parameters, magnetohydrodynamic model, thermal breakdown assessment model, and electrical breakdown assessment model. The gas molecular structure was optimized using density functional theory and Gaussian software, and a kinetic model was established to calculate the thermal decomposition of the gas and the composition of the products, thereby evaluating the thermal stability of the gas. Molecular toxicity can be predicted using toxicity prediction software.

3. The environmentally friendly insulating gas molecule high-flux design method according to claim 1, characterized in that, The steps of selecting dominant genes and performing gene recombination using a gas molecule performance evaluation and prediction model, and constructing novel molecular structures by adding groups to the backbone to increase the chemical space for high-throughput screening, specifically include: ranking the importance of different molecular structures to molecular properties using a gas molecule performance evaluation and prediction model, selecting dominant genes and performing gene recombination, and constructing novel molecular structures by adding groups to the backbone to increase the chemical space for high-throughput screening.

4. The environmentally friendly insulating gas molecule high-flux design method according to claim 1, characterized in that, The steps of calculating the molecular properties of all molecules in the dedicated database and chemical space using the gas molecule performance evaluation and prediction model include: molecular insulation strength, liquefaction temperature, GWP, arc quenching performance, and toxicity.

5. The environmentally friendly insulating gas molecule high-flux design method according to claim 1, characterized in that, The properties are defined as follows: insulation strength relative to SF6 > 1, liquefaction temperature < -20℃, GWP < 1200, and toxicity LC50 > 20000 mL / L.

6. An environmentally friendly insulating gas molecule, characterized in that, The method for high-throughput design of environmentally friendly insulating gas molecules, as described in any one of claims 1-5, is used to obtain the environmentally friendly insulating gas molecules, wherein the environmentally friendly insulating gas molecules are bis(trifluoromethyl)sulfide.

7. An environmentally friendly high-throughput design system for insulating gas molecules, characterized in that, include: The database module is used to establish a dedicated database containing microscopic discharge parameters and macroscopic physical property parameters of insulating gas molecules, specifically including: High-throughput particle beam experiments were conducted, and a low-energy ion-molecule velocity imaging device was used to measure the momentum distribution of product ions in three-dimensional space to obtain ion-molecule reaction kinetics information. The partial cross-sections and total cross-sections corresponding to different ionization and dissociation channels and adsorption dissociation channels of insulating gas molecules were measured by positive ion mass spectrometry of electron collision ionization and negative ion mass spectrometry of low-energy electron attachment dissociation. The microscopic and transient physical processes of electron avalanche discharge in insulating gas were quantitatively analyzed using high-precision pulsed Townsend experimental techniques. Key electron group parameters were obtained through electron dynamics and ion dynamics processes, and the critical breakdown field strength was obtained. The collisional ionization cross section of insulating gas molecules was calculated using two semi-empirical quantum chemical methods, BEB and DM. Based on the R-matrix theory, the molecular elastic collision cross section, momentum transfer cross section, electronic collision excitation cross section, vibrational excitation cross section, and rotational excitation cross section were calculated for both lower and higher energy ranges. The lower energy range is below 10 eV, and the higher energy range is above 100 eV. The particle composition is obtained by solving for the minimum Gibbs free energy of the system, and then the critical breakdown field strength of the hot arc plasma is obtained; the thermodynamic parameters of the insulating gas molecules are calculated according to the standard thermodynamic function; the transport parameters of the arc plasma are obtained by approximating the Boltzmann equation by the Sonine polynomial expansion according to the Chapman-Enskog theory; and the radiation coefficient of the arc plasma is calculated. The model building module is used to build gas molecule performance evaluation and prediction models using a dedicated database; The chemical space module is used to select dominant genes and perform gene recombination through gas molecule performance evaluation and prediction models, and to construct novel molecular structures by adding groups to the skeleton, thereby increasing the chemical space for high-throughput screening. The calculation module is used to calculate the properties of all molecules in a dedicated database and chemical space using a gas molecule performance evaluation and prediction model; The screening module is used to set the property range, screen all the molecular properties obtained from the calculation, and obtain environmentally friendly insulating gas molecules that meet the design requirements.

8. A computer device comprising a memory, a processor, and a computer program stored in the memory and capable of running on the processor, characterized in that, When the processor executes the computer program, it implements the steps of the method as described in any one of claims 1-5.

9. A computer-readable storage medium storing a computer program, characterized in that, When the computer program is executed by a processor, it implements the steps of the method as described in any one of claims 1-5.

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