Composite Chemical Bond Theory for Dielectric Strength of the Gases Insulation
The search for the novel insulating gases to replace SF6 is very challenging.Computational virtual screening is one of the viable protocols to identify the promising candidates with excellent dielectric performance.It is urgent to develop an accurate and rapid theoretical method for calculating dielectric strengths due to the massive computational resources.In this paper,a new calculation method of gas dielectric strengths based on the chemical bonds theory was established.Using the classical valence-bond structures of the molecules,the dielectric strength was obtained straightforwardly by summation of the individual characteristic dielectric strengths of the chemical bonds,as optimized with respect to the experimental training dataset.In comparison with 63 gases,the correlation coefficient and root-mean-square deviation of the theoretical model is 0.97 and 0.16,respectively.Moreover,the intrinsic relationship between chemical bond and dielectric strength was revealed.A few potentially valuable insulating gases are designed rationally for practical use.
Replacement gas for SF6Dielectric strengthChemical bondStructure-activity relationshipVirtual screening
国家科技期刊平台
NSTL
万方数据
维普
