Method for quantitatively analyzing chemical stability of insulating gas molecules under external electric field

An insulating gas, quantitative analysis technology, applied in the direction of electrical digital data processing, data processing applications, instruments, etc., can solve the problems of high calculation cost, cumbersome simulation process, low repeatability, etc. Intuitive, highly reproducible results

Pending Publication Date: 2019-10-11
CHINA THREE GORGES UNIV
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  • Abstract
  • Description
  • Claims
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Problems solved by technology

[0006] The technical problem of the present invention is that the existing experimental research method of insulating gas has high requirements on the environment and equipment, uncertain cost, low repeatability, unstable influencing factors, difficult control of the accuracy of experimental results, and danger. The molecular simulation method of gas has high computational cost and cumbersome simulation process

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  • Method for quantitatively analyzing chemical stability of insulating gas molecules under external electric field
  • Method for quantitatively analyzing chemical stability of insulating gas molecules under external electric field
  • Method for quantitatively analyzing chemical stability of insulating gas molecules under external electric field

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Embodiment Construction

[0042] Such as figure 1 Shown, an embodiment with insulating gas c-C 4 f 8 Molecule as an example, molecular model such as figure 2 As shown, using Gaussian09 software, the method for quantitatively analyzing the chemical stability of insulating gas molecules under an external electric field includes the following steps,

[0043] Step 1: Establish Insulating Gas c-C 4 f 8 molecular model;

[0044] Step 2: Set the parameters of the molecular simulation software, where the functional is B3LYP, the basis set is 6-311G*, optimize the molecular structure under no electric field environment, and save the result file;

[0045] Step 3: Apply an electric field with a step size of 0.005a.u. and a range of -0.03a.u. to 0.03a.u. along the x-axis direction. The keyword for writing the electric field is field=x-N nosymm, that is, the value of N is -300 to 300, and the step size is 50. Use the keyword int=ultrafine to increase the number of spatial grid points of the integral to ensur...

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Abstract

The invention discloses a method for quantitatively analyzing the chemical stability of insulating gas molecules under an external electric field. The method comprises steps of selecting a group and afunctional group, and optimizing a molecular structure; respectively applying electric fields with different intensities to the insulating gas molecules to obtain stable structures of the molecules with different electric field intensities; calculating single-point energy of anions and cations of the insulating gas with different electric field intensities; calculating the Fukui function value ofthe insulating gas molecule, and analyzing the reaction activity of different local parts of the insulating gas molecule; calculating a reduced Fukui function value of each atom of the insulating gas, and quantitatively comparing the reactivity of the atom level; and comprehensively analyzing and predicting the reaction sites of the insulating gas and the stability thereof. The method disclosed by the invention is low in loss, stable in cost, simple and feasible, high in repeatability and microcosmic and accurate in analysis result; the Fukui function predicts the reaction sites by considering the electronic structure characteristics of the reactants, the operation cost is low, and convenience and effectiveness are achieved.

Description

technical field [0001] The invention belongs to the field of insulating gas for power transmission and transformation equipment, and in particular relates to a method for quantitatively analyzing the chemical stability of insulating gas molecules under an external electric field. Background technique [0002] Insulating gas needs to withstand the test of the operating environment of electrical equipment, such as temperature, humidity, electric field, impurities, etc., so the chemical stability of the gas molecule itself is very critical. In the existing research, there are few studies on the chemical stability of gas molecules under external electric fields. If experimental methods are used to judge the chemical stability of insulating gases, specific objects and conditions (such as electric fields) are often set according to the operating environment of power equipment. The cost is high, the repeatability is low, the risk factor is large, and the influencing factors are rel...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50G06Q10/04
CPCG06Q10/04G06F30/20
Inventor 李亚莎周筱
Owner CHINA THREE GORGES UNIV
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