SF_(6)替代气体的分子构效关系研究进展

Research Progress of Molecular Structure-activity Relationship of SF_(6) Substitute Gas

目前对SF_(6)替代气体的研究大多为试验筛选,成本高、工作量大、效率低。研究分子结构参数与其绝缘性能之间的理论关系,可以为SF_(6)替代气体的分子设计与筛选提供方向,提高SF_(6)替代气体的寻找效率。本文首先介绍了目前具有发展潜力的定量构效关系模型,尤其是涉及到分子电学参数、力学参数和几何参数的一种新型定量构效关系模型,随后介绍了基于该新型定量构效关系模型的分子设计方法,最后从气体绝缘性能数据库、预测性质的多样化和分子设计方法的改进3方面讨论了该新型定量构效关系模型在SF_(6)替代气体研究中有待深入研究的问题与发展方向。

At present,most of the researches on SF_(6) substitute gas rely on experimental selection,with high cost,heavy workload,and low efficiency.Studying the theoretical relationship between molecular structure parameters and insulation performance of SF_(6) can provide direction for the molecular design and selection of SF_(6) substitute gas,and improve the researching efficiency.Firstly,we focused on the current quantitative structure-activity relationship model with development potential,especially a new type model involving molecular electrical parameters,force parameters,and geometric parameters.Then the molecular design method based on the new quantitative structure-activity relationship model was introduced.Finally,the problems and development directions to be further studied of the new quantitative structure-activity relationship model in the research of SF_(6) substitute gases were discussed from the three aspects of gas insulation performance database,the diversification of predictive properties,and the improvement of molecular design methods.