Sulfur hexafluoride substitute gas screening method and device based on quantum chemical calculation, electronic equipment and storage medium

Abstract

The invention discloses a sulfur hexafluoride substitute gas screening method and device based on quantum chemistry calculation, electronic equipment and a storage medium. The method comprises the following steps: acquiring dipole moment and first single-point energy of gas to be screened when the gas does not carry negative charges, Gibbs free energy change values of molecules of the gas to be screened after chemical bond breakage, dimerization reaction and hydrolysis, and second single-point energy of the gas to be screened when the gas carries negative charges; calculating electron affinity according to the first single point and the second single point; respectively calculating the rate coefficients of chemical bond fracture, dimerization reaction and hydrolysis according to the three Gibbs free energy change values; judging whether the dipole moment, the electron affinity, the reaction rate coefficient of chemical bond breakage, the dimerization rate coefficient and the hydrolysis rate coefficient meet corresponding threshold standards or not; if all the data meet the threshold value standard, judging that the to-be-screened gas meets the requirement; otherwise, judging that the to-be-screened gas does not meet the requirement; according to the invention, the accuracy of gas screening can be improved.

Description

Technical Field

[0001] The present invention relates to the technical field of electrical equipment, and in particular to a method, device, electronic equipment and storage medium for screening sulfur hexafluoride alternative gas based on quantum chemical calculation. Background Art

[0002] Sulfur hexafluoride (SF6) is widely used as a gas insulating medium and arc extinguishing medium in medium-voltage and high-voltage electrical equipment. Its excellent electrical properties make it a dominant player in power systems. However, SF6 gas has a serious impact on the environment. Its global warming potential (GWP) is as high as 23,900 times that of CO2, and it survives in the atmosphere for up to 3,200 years, making it one of the gases with the strongest greenhouse effect. Reducing the use and emissions of SF6 gas has become an important task for the global power industry. Therefore, finding an environmentally friendly, low-GWP, and good electrical performance SF6 alternative gas has become a core issue that needs to be urgently addressed by technicians in this field.

[0003] Currently, a variety of gases have been proposed as alternatives to sulfur hexafluoride (SF6). These gases show certain advantages in terms of greenhouse gas potential (GWP) and insulation performance, however, they still have some significant disadvantages, especially when considering insulation strength, molecular stability and thermal stability, these gases have limitations in performance. Summary of the invention

[0004] The embodiment of the present invention provides a method, device, electronic device and storage medium for screening sulfur hexafluoride alternative gas based on quantum chemical calculation. The accuracy of gas screening can be improved by implementing the present invention.

[0005] An embodiment of the present invention provides a method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation, comprising:

[0006] Obtaining the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge;

[0007] Calculating the electron affinity according to the first single point energy and the second single point energy; calculating the reaction rate coefficient of chemical bond breaking of the first molecule according to the first Gibbs free energy change value; calculating the dimerization rate coefficient of the first molecule according to the second Gibbs free energy change value; calculating the hydrolysis rate coefficient of the first molecule according to the third Gibbs free energy change value;

[0008] Determine whether the dipole moment, the electron affinity, the reaction rate coefficient of the chemical bond breakage, the dimerization rate coefficient and the hydrolysis rate coefficient meet the corresponding threshold standards; if all the data meet the threshold standards, it is determined that the gas to be screened meets the requirements; otherwise, it is determined that the gas to be screened does not meet the requirements; wherein the threshold standards are formulated based on the molecular properties of sulfur hexafluoride gas.

[0009] Furthermore, the method of obtaining the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge includes:

[0010] Modeling is performed according to the molecular structure of the gas to be screened when it does not carry a negative charge and the molecular structure of the gas to be screened when it carries a negative charge, to obtain a first molecular structure model of the gas to be screened and a second molecular structure model of the gas to be screened;

[0011] Acquire a first configuration file for geometrically optimizing the molecular structure model; wherein the first configuration file is provided with an optimization method for geometric optimization;

[0012] Calling a preset quantum chemical calculation software, so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file, to obtain an optimized first molecular structure model and an optimized second molecular structure model of the gas to be screened;

[0013] According to the optimized first molecular structure model, the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breaking of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, and the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened are calculated;

[0014] According to the optimized second molecular structure model of the gas to be screened, the second single point energy of the gas to be screened when carrying a negative charge is calculated.

[0015] Further, calling a preset quantum chemical calculation software so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file to obtain the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened, including:

[0016] Repeat the optimization operation on the first molecular structure model until the frequency calculation result of the current optimization result model does not have a virtual frequency, thereby generating an optimized first molecular structure model;

[0017] Repeat the optimization operation on the second molecular structure model until the frequency calculation result of the current optimization result model does not have a virtual frequency, thereby generating an optimized second molecular structure model;

[0018] The optimization operation includes:

[0019] Through the optimization method, the current structural model is geometrically optimized to generate the current optimization result model;

[0020] Perform frequency calculation on the current optimization result model. If virtual frequency appears in the frequency calculation result, the current structural model is updated to the current optimization result model; if virtual frequency does not appear in the frequency calculation result, the current optimization result model is used as the optimized current structural model.

[0021] Further, the electron affinity is calculated by the following formula:

[0022] EA=E(M)-E(M - )

[0023] Where E(M) is the first single point energy of the gas to be screened when it does not carry a negative charge; E(M - ) is the second single point energy of the gas to be screened when it carries a negative charge.

[0024] Furthermore, the reaction rate coefficient of the chemical bond breaking is calculated by the following formula:

[0025]

[0026] in, is the reaction rate coefficient of chemical bond breaking; T is the reaction temperature; σ is the degeneracy of the reaction path; k b is the Boltzmann constant; h is the Planck constant; is the first Gibbs free energy change.

[0027] The dimerization rate coefficient was calculated by the following formula:

[0028]

[0029] in, is the dimerization rate coefficient; is the second Gibbs free energy change.

[0030] The hydrolysis rate coefficient is calculated by the following formula:

[0031]

[0032] in, is the hydrolysis rate coefficient; is the second Gibbs free energy change.

[0033] Further, the threshold standard is obtained by the following method, including:

[0034] Obtain the dipole moment value, electron affinity value, chemical bond breaking reaction rate coefficient, dimerization rate coefficient and hydrolysis rate coefficient of sulfur hexafluoride alternative gas;

[0035] The dipole moment value, electron affinity value, reaction rate coefficient of chemical bond breaking, dimerization rate coefficient and hydrolysis rate coefficient of the sulfur hexafluoride alternative gas are set as the dipole moment threshold standard value, electron affinity threshold standard value, reaction rate coefficient threshold standard value of chemical bond breaking, dimerization rate coefficient threshold standard value and hydrolysis rate coefficient threshold standard value respectively;

[0036] Wherein, when the absolute value of the difference between the dipole moment value of the gas molecule to be screened and the dipole moment threshold standard value is less than a preset first threshold value, the dipole moment value of the gas molecule to be screened meets the threshold standard;

[0037] In the case where the electron affinity value of the gas molecule to be screened is not less than the electron affinity threshold standard value, the electron affinity value of the gas molecule to be screened meets the threshold standard;

[0038] In the case where the reaction rate coefficient of chemical bond breaking of the gas molecules to be screened is not greater than the threshold standard value of the reaction rate coefficient of chemical bond breaking, the reaction rate coefficient of chemical bond breaking of the gas molecules to be screened meets the threshold standard;

[0039] In the case where the dimerization rate coefficient of the gas molecule to be screened is not greater than the dimerization rate coefficient threshold standard value, the dimerization rate coefficient of the gas molecule to be screened meets the threshold standard;

[0040] When the hydrolysis rate coefficient of the gas molecule to be screened is not greater than the hydrolysis rate coefficient threshold standard value, the hydrolysis rate coefficient of the gas molecule to be screened meets the threshold standard.

[0041] Based on the above method embodiment, the present invention provides a corresponding device embodiment.

[0042] An embodiment of the present invention provides a sulfur hexafluoride alternative gas screening device based on quantum chemical calculation, comprising: a molecular property parameter acquisition module, an electron affinity calculation module, a reaction rate coefficient calculation module and a gas screening module;

[0043] The molecular property parameter acquisition module is used to obtain the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of the chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of the dimerization reaction of the gas molecules to be screened, the third Gibbs free energy change value of the hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge;

[0044] The electron affinity calculation module is used to calculate the electron affinity according to the first single point energy and the second single point energy;

[0045] The reaction rate coefficient calculation module is used to calculate the reaction rate coefficient of chemical bond breaking of the first molecule according to the first Gibbs free energy change value; calculate the dimerization rate coefficient of the first molecule according to the second Gibbs free energy change value; calculate the hydrolysis rate coefficient of the first molecule according to the third Gibbs free energy change value;

[0046] The gas screening module is used to determine whether the dipole moment, the electron affinity, the reaction rate coefficient of chemical bond breaking, the dimerization rate coefficient and the hydrolysis rate coefficient meet the standards according to preset screening standards; if all data meet the standards, it is determined that the gas to be screened meets the requirements; otherwise, it is determined that the gas to be screened does not meet the requirements; wherein the screening standards are formulated based on the molecular properties of sulfur hexafluoride gas.

[0047] Further, the molecular property parameter acquisition module includes: a gas molecule modeling unit, a configuration file acquisition unit, a geometry optimization unit and a molecular property parameter calculation unit;

[0048] The gas molecule modeling unit is used to model the molecular structure of the gas to be screened when it does not carry a negative charge and the molecular structure of the gas to be screened when it carries a negative charge, so as to obtain a first molecular structure model of the gas to be screened and a second molecular structure model of the gas to be screened;

[0049] The configuration file acquisition unit is used to acquire a first configuration file for geometrically optimizing the molecular structure model; wherein the first configuration file is provided with an optimization method for geometric optimization;

[0050] The geometric optimization unit is used to call the preset quantum chemical calculation software, so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file, to obtain the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened;

[0051] The molecular property parameter calculation unit is used to calculate the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization reaction of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge based on the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened.

[0052] Based on the above method item embodiments, the present invention provides corresponding electronic device item embodiments.

[0053] An embodiment of the present invention provides an electronic 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, the sulfur hexafluoride alternative gas screening method based on quantum chemical calculation described in any one of the above method embodiments can be implemented.

[0054] Based on the above method item embodiments, the present invention provides a corresponding storage medium item embodiment.

[0055] An embodiment of the present invention provides a storage medium having a computer program stored thereon. When the computer program is executed by a processor, the method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation as described in any one of the above method embodiments can be implemented.

[0056] Compared with the prior art, the present invention has the following beneficial effects:

[0057] The embodiment of the present invention provides a method, device, electronic device and storage medium for screening sulfur hexafluoride alternative gas based on quantum chemical calculation. The method determines whether the dipole moment, electron affinity, reaction rate coefficient of chemical bond breaking, dimerization rate coefficient and hydrolysis rate coefficient of the gas to be screened meet the standards according to the preset screening standards; if all the data meet the standards, it is determined that the gas to be screened meets the requirements; otherwise, it is determined that the gas to be screened does not meet the requirements.

[0058] The present invention comprehensively evaluates the performance of the gas to be screened from three key aspects: insulation strength, thermal stability, and molecular stability. The insulation strength of the gas is measured by dipole moment and electron affinity, its thermal stability is evaluated by the reaction rate coefficient of the chemical bond breaking reaction, and the stability of the gas molecule is analyzed by the dimerization rate coefficient and the hydrolysis rate coefficient. This method considers multiple aspects and significantly improves the accuracy of gas screening. BRIEF DESCRIPTION OF THE DRAWINGS

[0059] Figure 1It is a schematic flow chart of a method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation provided by one embodiment of the present invention.

[0060] Figure 2 It is a schematic structural diagram of a sulfur hexafluoride alternative gas screening device based on quantum chemical calculation provided by one embodiment of the present invention. DETAILED DESCRIPTION

[0061] The following will be combined with the drawings in the embodiments of the present invention to clearly and completely describe the technical solutions in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0062] like Figure 1 As shown, an embodiment of the present invention provides a method for replacing sulfur hexafluoride gas based on quantum chemical calculation, which at least includes the following steps:

[0063] Step S1, obtaining the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breaking of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge.

[0064] In a preferred embodiment, the method of obtaining the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge includes:

[0065] Modeling is performed according to the molecular structure of the gas to be screened when it does not carry a negative charge and the molecular structure of the gas to be screened when it carries a negative charge, to obtain a first molecular structure model of the gas to be screened and a second molecular structure model of the gas to be screened;

[0066] Acquire a first configuration file for geometrically optimizing the molecular structure model; wherein the first configuration file is provided with an optimization method for geometric optimization;

[0067] Calling a preset quantum chemical calculation software, so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file, to obtain an optimized first molecular structure model and an optimized second molecular structure model of the gas to be screened;

[0068] According to the optimized first molecular structure model, the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breaking of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, and the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened are calculated;

[0069] According to the optimized second molecular structure model of the gas to be screened, the second single point energy of the gas to be screened when carrying a negative charge is calculated.

[0070] Preferably, calling a preset quantum chemical calculation software so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file to obtain the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened, including:

[0071] Repeat the optimization operation on the first molecular structure model until the frequency calculation result of the current optimization result model does not have a virtual frequency, thereby generating an optimized first molecular structure model;

[0072] Repeat the optimization operation on the second molecular structure model until the frequency calculation result of the current optimization result model does not have a virtual frequency, thereby generating an optimized second molecular structure model;

[0073] The optimization operation includes:

[0074] Through the optimization method, the current structural model is geometrically optimized to generate the current optimization result model;

[0075] Perform frequency calculation on the current optimization result model. If virtual frequency appears in the frequency calculation result, the current structural model is updated to the current optimization result model; if virtual frequency does not appear in the frequency calculation result, the current optimization result model is used as the optimized current structural model.

[0076] Specifically, the quantum chemical calculation software uses the B3LYP / 6-311G (d, p) functional and basis set to perform geometric optimization on the molecule, and performs frequency calculation on the optimized molecule using the same method. If it contains imaginary frequencies, the molecular structure is readjusted in the direction of the indicated imaginary frequencies, and the step is repeated until no imaginary frequencies appear.

[0077] In a preferred embodiment, the method of calculating the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, and the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened according to the optimized first molecular structure model includes:

[0078] A second configuration file for calculating the dipole moment of the optimized first molecular structure model is obtained; wherein the second configuration file is provided with a first calculation method for calculating the dipole moment; specifically, the quantum chemical calculation software uses the PBE0 / def2-TZVPD functional and basis set to calculate the dipole moment.

[0079] Calling a preset quantum chemical calculation software so that the preset quantum chemical calculation software calculates the dipole moment of the optimized first molecular structure model according to the first calculation method in the second configuration file;

[0080] A third configuration file for calculating the first single point energy of the optimized first molecular structure model is obtained; wherein the third configuration file is provided with a second calculation method for calculating the first single point energy; specifically, the quantum chemical calculation software uses the PBE0 / def2-TZVPD functional and basis set to calculate the dipole moment.

[0081] Calling a preset quantum chemical calculation software so that the preset quantum chemical calculation software calculates the first single point energy of the optimized first molecular structure model according to the second calculation method in the third configuration file;

[0082] Modeling is performed based on the molecular structure of the groups connected by the chemical bonds of the gas molecules to be screened, and a structural model of the groups connected by the chemical bonds is obtained;

[0083] The preset quantum chemical calculation software is called to enable the preset quantum chemical calculation software to geometrically optimize the structure model of the groups connected by the chemical bonds according to the optimization method in the first configuration file to obtain an optimized structure model of the groups connected by the chemical bonds.

[0084] A fourth configuration file for calculating the Gibbs free energy of the optimized chemical bond group structure model is obtained; wherein the fourth configuration file is provided with a third calculation method for calculating the Gibbs free energy; specifically, the quantum chemical calculation software performs frequency calculation and single-point energy calculation on the structure model, and the sum of the two results is the Gibbs free energy of the molecular model at the temperature; wherein, the frequency calculation will have different thermodynamic data as the set temperature changes, and here it is necessary to calculate the thermodynamic data at 300, 400, 500, 600, 700, 800, 900, 1000, 1500, 2000, 2500, 3000, 3500, 4000, 4500 and 5000K respectively.

[0085] The preset quantum chemical calculation software is called so that the preset quantum chemical calculation software calculates the Gibbs free energy of the optimized chemical bond-connected group structure model at different temperatures according to the third calculation method in the fourth configuration file.

[0086] Similarly, the Gibbs free energy of the optimized first molecular structure model at different temperatures is also calculated.

[0087] The first Gibbs free energy change value of chemical bond breaking of the selected screening gas molecules is calculated by the following formula:

[0088] E br =∑E pro -∑E rea

[0089] Among them, E br is the Gibbs free energy change of the reaction, E pro is the Gibbs free energy of the product, E rea is the Gibbs free energy of the reactants.

[0090] A fifth configuration file for determining the transition state and product of the dimerization reaction is obtained; wherein the fifth configuration file is provided with a confirmation method for determining the transition state and product of the dimerization reaction; specifically, the quantum chemical calculation software uses the transition state theory (TST) for the structural model, uses the M06-2X / 6-311+G(d,p) method, finds the transition state of the polymerization of two target gas molecules, and performs frequency calculation under the same method. When there is only one imaginary frequency, the transition state is found; if it is not satisfied, the initial modeling is adjusted and the transition state is searched again; the intrinsic reaction coordinate (IRC) calculation is performed on the obtained transition state structure, and the reaction path is determined by the same method as the transition state calculation, that is, the reactant is found.

[0091] The preset quantum chemical calculation software is called so that the preset quantum chemical calculation software confirms the dimerization reaction transition state and the product according to the confirmation method in the fifth configuration file.

[0092] The preset quantum chemical calculation software is called so that the preset quantum chemical calculation software calculates the Gibbs free energy of the optimized dimerization reaction transition state product structure model and the optimized dimerization reaction product structure model at different temperatures according to the third calculation method in the fourth configuration file. Among them, the optimized dimerization reaction transition state product structure model and the optimized dimerization reaction product structure model can refer to the optimized chemical bond connected group structure model, which will not be repeated.

[0093] The Gibbs free energy change of a chemical reaction with a transition state, i.e., the second Gibbs free energy change of the dimerization reaction of the selected screening gas molecules, is calculated according to the following formula:

[0094] E br =E TS -∑E rea

[0095] Among them, E TS is the Gibbs free energy of the transition state.

[0096] The method for obtaining the third Gibbs free energy change value of the hydrolysis of the selected gas molecules is similar to the second Gibbs free energy change value of the dimerization reaction of the selected gas molecules. First, the hydrolysis transition state and the product are confirmed according to the confirmation method in the fifth configuration file; then, according to the third calculation method in the fourth configuration file, the optimized hydrolysis transition state product structure model and the optimized hydrolysis product structure model are obtained at different temperatures. Among them, the optimized hydrolysis transition state product structure model and the optimized hydrolysis product structure model can refer to the optimized chemical bond connected group structure model, which will not be repeated.

[0097] Step S2, calculating the electron affinity according to the first single point energy and the second single point energy; calculating the reaction rate coefficient of chemical bond breaking of the first molecule according to the first Gibbs free energy change value; calculating the dimerization rate coefficient of the first molecule according to the second Gibbs free energy change value; calculating the hydrolysis rate coefficient of the first molecule according to the third Gibbs free energy change value.

[0098] In a preferred embodiment, the electron affinity is calculated by the following formula:

[0099] EA=E(M)-E(M - )

[0100] Where E(M) is the first single point energy of the gas to be screened when it does not carry a negative charge; E(M - ) is the second single point energy of the gas to be screened when it carries a negative charge.

[0101] In a preferred embodiment, the reaction rate coefficient of the chemical bond cleavage is calculated by the following formula:

[0102]

[0103] in, is the reaction rate coefficient of chemical bond breaking; T is the reaction temperature; σ is the degeneracy of the reaction path; k b is the Boltzmann constant; h is the Planck constant; is the first Gibbs free energy change.

[0104] The dimerization rate coefficient was calculated by the following formula:

[0105]

[0106] in, is the dimerization rate coefficient; is the second Gibbs free energy change.

[0107] The hydrolysis rate coefficient is calculated by the following formula:

[0108]

[0109] in, is the hydrolysis rate coefficient; is the second Gibbs free energy change.

[0110] Step S3, judging whether the dipole moment, the electron affinity, the reaction rate coefficient of the chemical bond breakage, the dimerization rate coefficient and the hydrolysis rate coefficient meet the corresponding threshold standards; if all the data meet the threshold standards, it is judged that the gas to be screened meets the requirements; otherwise, it is judged that the gas to be screened does not meet the requirements.

[0111] Specifically, the threshold standard is formulated based on the molecular properties of sulfur hexafluoride gas. The threshold standard is obtained by the following methods, including:

[0112] Obtain the dipole moment value, electron affinity value, chemical bond breaking reaction rate coefficient, dimerization rate coefficient and hydrolysis rate coefficient of sulfur hexafluoride alternative gas;

[0113] The dipole moment value, electron affinity value, reaction rate coefficient of chemical bond breaking, dimerization rate coefficient and hydrolysis rate coefficient of the sulfur hexafluoride alternative gas are set as the dipole moment threshold standard value, electron affinity threshold standard value, reaction rate coefficient threshold standard value of chemical bond breaking, dimerization rate coefficient threshold standard value and hydrolysis rate coefficient threshold standard value respectively;

[0114] Wherein, when the absolute value of the difference between the dipole moment value of the gas molecule to be screened and the standard value of the dipole moment threshold value is less than a preset first threshold value, the dipole moment value of the gas molecule to be screened meets the threshold standard; the preset first threshold value can be flexibly adjusted according to actual conditions, and is taken as 0.5 here;

[0115] In the case where the electron affinity value of the gas molecule to be screened is not less than the electron affinity threshold standard value, the electron affinity value of the gas molecule to be screened meets the threshold standard;

[0116] In the case where the reaction rate coefficient of chemical bond breaking of the gas molecules to be screened is not greater than the threshold standard value of the reaction rate coefficient of chemical bond breaking, the reaction rate coefficient of chemical bond breaking of the gas molecules to be screened meets the threshold standard;

[0117] In the case where the dimerization rate coefficient of the gas molecule to be screened is not greater than the dimerization rate coefficient threshold standard value, the dimerization rate coefficient of the gas molecule to be screened meets the threshold standard;

[0118] When the hydrolysis rate coefficient of the gas molecule to be screened is not greater than the hydrolysis rate coefficient threshold standard value, the hydrolysis rate coefficient of the gas molecule to be screened meets the threshold standard.

[0119] In a preferred embodiment, the gas to be screened can also be judged to meet the requirements by the following criteria:

[0120] The electron affinity should be greater than 0 to ensure that the molecule has a good ability to suppress electron collapse; the maximum value of all chemical bond breaking reaction rates and dimerization rate coefficients is less than 10 at less than 600K. 3 It can be regarded as qualified thermal stability, less than 10 at less than 800K 3 It can be regarded as having excellent thermal stability; the hydrolysis rate coefficient at room temperature is less than 10 -6 It can be regarded as not easy to be hydrolyzed. If the above conditions are met, it can be regarded as passing this test.

[0121] In addition, the calculated dipole moment is used in subsequent calculations as one of the descriptors for calculating the dielectric strength of the gas.

[0122] Based on the above method embodiment, the present invention provides a corresponding device embodiment.

[0123] like Figure 2 As shown, an embodiment of the present invention provides a sulfur hexafluoride alternative gas screening device based on quantum chemical calculation, comprising: a molecular property parameter acquisition module, an electron affinity calculation module, a reaction rate coefficient calculation module and a gas screening module;

[0124] The molecular property parameter acquisition module is used to obtain the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of the chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of the dimerization reaction of the gas molecules to be screened, the third Gibbs free energy change value of the hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge;

[0125] The electron affinity calculation module is used to calculate the electron affinity according to the first single point energy and the second single point energy;

[0126] The reaction rate coefficient calculation module is used to calculate the reaction rate coefficient of chemical bond breaking of the first molecule according to the first Gibbs free energy change value; calculate the dimerization rate coefficient of the first molecule according to the second Gibbs free energy change value; calculate the hydrolysis rate coefficient of the first molecule according to the third Gibbs free energy change value;

[0127] The gas screening module is used to determine whether the dipole moment, the electron affinity, the reaction rate coefficient of chemical bond breaking, the dimerization rate coefficient and the hydrolysis rate coefficient meet the standards according to preset screening standards; if all data meet the standards, it is determined that the gas to be screened meets the requirements; otherwise, it is determined that the gas to be screened does not meet the requirements; wherein the screening standards are formulated based on the molecular properties of sulfur hexafluoride gas.

[0128] In a preferred embodiment, the molecular property parameter acquisition module includes: a gas molecule modeling unit, a configuration file acquisition unit, a geometry optimization unit, and a molecular property parameter calculation unit;

[0129] The gas molecule modeling unit is used to model the molecular structure of the gas to be screened when it does not carry a negative charge and the molecular structure of the gas to be screened when it carries a negative charge, so as to obtain a first molecular structure model of the gas to be screened and a second molecular structure model of the gas to be screened;

[0130] The configuration file acquisition unit is used to acquire a first configuration file for geometrically optimizing the molecular structure model; wherein the first configuration file is provided with an optimization method for geometric optimization;

[0131] The geometric optimization unit is used to call the preset quantum chemical calculation software, so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file, to obtain the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened;

[0132] The molecular property parameter calculation unit is used to calculate the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization reaction of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge based on the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened.

[0133] It should be noted that the embodiments of the device described above correspond to the above embodiments of the present invention, and can implement any of the methods described above in the present invention. In addition, the embodiments of the above-mentioned device are merely schematic, wherein the modules described as separate components may or may not be physically separated, and the components displayed as modules may or may not be physical units, that is, they may be located in one place, or they may be distributed on multiple network units. Some or all of the modules may be selected according to actual needs to achieve the purpose of the scheme of this embodiment. In addition, in the drawings of the device embodiments provided by the present invention, the connection relationship between the modules indicates that there is a communication connection between them, which can be specifically implemented as one or more communication buses or signal lines. A person of ordinary skill in the art can understand and implement it without paying any creative work.

[0134] Based on the above method embodiment of the present invention, a corresponding electronic device embodiment is provided.

[0135] An embodiment of the present invention provides an electronic device, comprising a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor, wherein when the processor executes the computer program, the sulfur hexafluoride alternative gas screening method based on quantum chemical calculation as described in any one of the present invention is implemented, or, when the processor executes the computer program, the functions of the modules in the above-mentioned device embodiments are implemented.

[0136] Exemplarily, the computer program may be divided into one or more modules, which are stored in the memory and executed by the processor to implement the present invention. The one or more modules may be a series of computer program instruction segments capable of implementing specific functions, which are used to describe the execution process of the computer program in the terminal device.

[0137] The terminal device may be a computing device such as a desktop computer, a notebook, a PDA, a cloud server, etc. The terminal device may include, but is not limited to, a processor and a memory.

[0138] The processor may be a central processing unit (CPU), other general-purpose processors, digital signal processors (DSP), application-specific integrated circuits (ASIC), field-programmable gate arrays (FPGA) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The general-purpose processor may be a microprocessor or any conventional processor, etc. The processor is the control center of the terminal device, and uses various interfaces and lines to connect various parts of the entire terminal device.

[0139] The memory can be used to store the computer program and / or module, and the processor realizes various functions of the terminal device by running or executing the computer program and / or module stored in the memory, and calling the data stored in the memory. The memory can mainly include a program storage area and a data storage area, wherein the program storage area can store an operating system, at least one application required for a function, etc.; the data storage area can store data created according to the use of the mobile phone, etc. In addition, the memory can include a high-speed random access memory, and can also include a non-volatile memory, such as a hard disk, a memory, a plug-in hard disk, a smart memory card (Smart Media Card, SMC), a secure digital (SecureDigital, SD) card, a flash card (Flash Card), at least one disk storage device, a flash memory device, or other volatile solid-state storage devices.

[0140] Based on the above method embodiment, the present invention provides a storage medium embodiment;

[0141] Another embodiment of the present invention provides a storage medium, which includes a stored computer program, wherein when the computer program is running, the device where the storage medium is located is controlled to execute any one of the above-mentioned sulfur hexafluoride alternative gas screening methods based on quantum chemical calculation of the present invention.

[0142] The storage medium is a computer-readable storage medium, and the computer program includes computer program code, which may be in source code form, object code form, executable file or some intermediate form, etc. The computer-readable medium may include: any entity or device capable of carrying the computer program code, recording medium, USB flash drive, mobile hard disk, magnetic disk, optical disk, computer memory, read-only memory (ROM), random access memory (RAM), electric carrier signal, telecommunication signal and software distribution medium, etc. It should be noted that the content contained in the computer-readable medium may be appropriately increased or decreased according to the requirements of legislation and patent practice in the jurisdiction. For example, in some jurisdictions, according to legislation and patent practice, computer-readable media do not include electric carrier signals and telecommunication signals.

[0143] In the description of this specification, the description with reference to the terms "one embodiment", "some embodiments", "example", "specific example" or "some examples" etc. means that the specific features, structures, materials or characteristics described in conjunction with the embodiment or example are included in at least one embodiment or example of the present application. Moreover, the specific features, structures, materials or characteristics described may be combined in any one or more embodiments or examples in a suitable manner. In addition, those skilled in the art may combine and combine different embodiments or examples described in this specification and the features of different embodiments or examples, unless they are contradictory.

[0144] The above is a preferred embodiment of the present invention. It should be pointed out that a person skilled in the art can make several improvements and modifications without departing from the principle of the present invention. These improvements and modifications are also considered to be within the scope of protection of the present invention.

Claims

1. A method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation, characterized in that: include: Obtaining the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge; Calculating the electron affinity according to the first single point energy and the second single point energy; calculating the reaction rate coefficient of chemical bond breaking of the first molecule according to the first Gibbs free energy change value; calculating the dimerization rate coefficient of the first molecule according to the second Gibbs free energy change value; calculating the hydrolysis rate coefficient of the first molecule according to the third Gibbs free energy change value; Determine whether the dipole moment, the electron affinity, the reaction rate coefficient of the chemical bond breakage, the dimerization rate coefficient and the hydrolysis rate coefficient meet the corresponding threshold standards; if all the data meet the threshold standards, it is determined that the gas to be screened meets the requirements; otherwise, it is determined that the gas to be screened does not meet the requirements; wherein the threshold standards are formulated based on the molecular properties of sulfur hexafluoride gas.

2. The method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation according to claim 1, characterized in that: The method of obtaining the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge includes: Modeling is performed according to the molecular structure of the gas to be screened when it does not carry a negative charge and the molecular structure of the gas to be screened when it carries a negative charge, to obtain a first molecular structure model of the gas to be screened and a second molecular structure model of the gas to be screened; Acquire a first configuration file for geometrically optimizing the molecular structure model; wherein the first configuration file is provided with an optimization method for geometric optimization; Calling a preset quantum chemical calculation software, so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file, to obtain an optimized first molecular structure model and an optimized second molecular structure model of the gas to be screened; According to the optimized first molecular structure model, the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breaking of the gas molecules to be screened, the second Gibbs free energy change value of dimerization of the gas molecules to be screened, and the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened are calculated; According to the optimized second molecular structure model of the gas to be screened, the second single point energy of the gas to be screened when carrying a negative charge is calculated.

3. The method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation according to claim 2, characterized in that: Calling a preset quantum chemical calculation software so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file to obtain the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened, including: Repeat the optimization operation on the first molecular structure model until the frequency calculation result of the current optimization result model does not have a virtual frequency, thereby generating an optimized first molecular structure model; Repeat the optimization operation on the second molecular structure model until the frequency calculation result of the current optimization result model does not have a virtual frequency, thereby generating an optimized second molecular structure model; The optimization operation includes: Through the optimization method, the current structural model is geometrically optimized to generate the current optimization result model; Perform frequency calculation on the current optimization result model. If virtual frequency appears in the frequency calculation result, the current structural model is updated to the current optimization result model; if virtual frequency does not appear in the frequency calculation result, the current optimization result model is used as the optimized current structural model.

4. The method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation according to claim 3, characterized in that: The electron affinity is calculated by the following formula: EA=E(M)-E(M - ) Where E(M) is the first single point energy of the gas to be screened when it does not carry a negative charge; E(M - ) is the second single point energy of the gas to be screened when it carries a negative charge.

5. The method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation according to claim 4, characterized in that: The reaction rate coefficient of the chemical bond breaking is calculated by the following formula: in, is the reaction rate coefficient of chemical bond breaking; T is the reaction temperature; σ is the degeneracy of the reaction path; k b is the Boltzmann constant; h is the Planck constant; is the first Gibbs free energy change; The dimerization rate coefficient was calculated by the following formula: in, is the dimerization rate coefficient; is the second Gibbs free energy change; The hydrolysis rate coefficient is calculated by the following formula: in, is the hydrolysis rate coefficient; is the second Gibbs free energy change.

6. The method for screening sulfur hexafluoride alternative gases based on quantum chemical calculation according to claim 4, characterized in that: The threshold standard is obtained by: Obtain the dipole moment value, electron affinity value, chemical bond breaking reaction rate coefficient, dimerization rate coefficient and hydrolysis rate coefficient of sulfur hexafluoride alternative gas; The dipole moment value, electron affinity value, reaction rate coefficient of chemical bond breaking, dimerization rate coefficient and hydrolysis rate coefficient of the sulfur hexafluoride alternative gas are set as the dipole moment threshold standard value, electron affinity threshold standard value, reaction rate coefficient threshold standard value of chemical bond breaking, dimerization rate coefficient threshold standard value and hydrolysis rate coefficient threshold standard value respectively; Wherein, when the absolute value of the difference between the dipole moment value of the gas molecule to be screened and the dipole moment threshold standard value is less than a preset first threshold value, the dipole moment value of the gas molecule to be screened meets the threshold standard; In the case where the electron affinity value of the gas molecule to be screened is not less than the electron affinity threshold standard value, the electron affinity value of the gas molecule to be screened meets the threshold standard; In the case where the reaction rate coefficient of chemical bond breaking of the gas molecules to be screened is not greater than the threshold standard value of the reaction rate coefficient of chemical bond breaking, the reaction rate coefficient of chemical bond breaking of the gas molecules to be screened meets the threshold standard; In the case where the dimerization rate coefficient of the gas molecule to be screened is not greater than the dimerization rate coefficient threshold standard value, the dimerization rate coefficient of the gas molecule to be screened meets the threshold standard; When the hydrolysis rate coefficient of the gas molecule to be screened is not greater than the hydrolysis rate coefficient threshold standard value, the hydrolysis rate coefficient of the gas molecule to be screened meets the threshold standard.

7. A sulfur hexafluoride alternative gas screening device based on quantum chemical calculation, characterized in that: include: Molecular property parameter acquisition module, electron affinity calculation module, reaction rate coefficient calculation module and gas screening module; The molecular property parameter acquisition module is used to obtain the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of the chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of the dimerization reaction of the gas molecules to be screened, the third Gibbs free energy change value of the hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge; The electron affinity calculation module is used to calculate the electron affinity according to the first single point energy and the second single point energy; The reaction rate coefficient calculation module is used to calculate the reaction rate coefficient of chemical bond breaking of the first molecule according to the first Gibbs free energy change value; calculate the dimerization rate coefficient of the first molecule according to the second Gibbs free energy change value; calculate the hydrolysis rate coefficient of the first molecule according to the third Gibbs free energy change value; The gas screening module is used to determine whether the dipole moment, the electron affinity, the reaction rate coefficient of chemical bond breaking, the dimerization rate coefficient and the hydrolysis rate coefficient meet the standards according to preset screening standards; if all data meet the standards, it is determined that the gas to be screened meets the requirements; otherwise, it is determined that the gas to be screened does not meet the requirements; wherein the screening standards are formulated based on the molecular properties of sulfur hexafluoride gas.

8. The sulfur hexafluoride alternative gas screening device based on quantum chemical calculation according to claim 7, characterized in that: The molecular property parameter acquisition module includes: a gas molecule modeling unit, a configuration file acquisition unit, a geometry optimization unit and a molecular property parameter calculation unit; The gas molecule modeling unit is used to model the molecular structure of the gas to be screened when it does not carry a negative charge and the molecular structure of the gas to be screened when it carries a negative charge, so as to obtain a first molecular structure model of the gas to be screened and a second molecular structure model of the gas to be screened; The configuration file acquisition unit is used to acquire a first configuration file for geometrically optimizing the molecular structure model; wherein the first configuration file is provided with an optimization method for geometric optimization; The geometric optimization unit is used to call the preset quantum chemical calculation software, so that the preset quantum chemical calculation software performs geometric optimization on the first molecular structure model and the second molecular structure model of the gas to be screened according to the optimization method in the first configuration file, to obtain the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened; The molecular property parameter calculation unit is used to calculate the dipole moment of the gas to be screened when it does not carry a negative charge, the first single point energy, the first Gibbs free energy change value of chemical bond breakage of the gas molecules to be screened, the second Gibbs free energy change value of dimerization reaction of the gas molecules to be screened, the third Gibbs free energy change value of hydrolysis of the gas molecules to be screened, and the second single point energy of the gas to be screened when it carries a negative charge based on the optimized first molecular structure model and the optimized second molecular structure model of the gas to be screened.

9. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein: When the processor executes the computer program, the sulfur hexafluoride alternative gas screening method based on quantum chemical calculation as described in any one of claims 1 to 6 can be implemented.

10. A storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, it can realize the sulfur hexafluoride alternative gas screening method based on quantum chemical calculation as described in any one of claims 1 to 6.

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