摘要
寻找能够替代SF6的新型绝缘气体介质非常具有挑战性,采用构效关系模型进行虚拟筛选是发现目标替代气体的有效手段.受计算资源限制,亟需发展准确快速计算气体绝缘强度的理论方法.本文建立了基于化学键理论的气体绝缘强度计算方法,根据分子的价键结构确定化学键类型和数目,优化各化学键的特征绝缘强度,累加获得任意气体的绝缘强度.与63种气体的实验结果相比,理论值与实验值的相关系数和均方根误差分别为0.970和0.16,能够满足高通量虚拟筛选的计算需求.揭示了气体绝缘强度与化学键的内在关联,提出了若干具有应用潜力的新型绝缘气体分子结构.
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.
作者
衡盼盼
张咪
侯华
王宝山
HENG Panpan;ZHANG Mi;HOU Hua;WANG Baoshan(College of Chemistry and Molecular Sciences,Wuhan University,Wuhan 430072,China)
出处
《高等学校化学学报》
SCIE
EI
CSCD
北大核心
2024年第1期53-60,共8页
Chemical Journal of Chinese Universities
基金
国家重点研发计划项目(批准号:2021YFB2401400)资助.
关键词
六氟化硫替代气体
绝缘强度
化学键
构效关系
虚拟筛选
Replacement gas for SF6
Dielectric strength
Chemical bond
Structure-activity relationship
Virtual screening
