基于现实空间上的静电电位的气体介质绝缘强度的预测是表面功能
Xingyi Zhang1, Shuai Yang2, Guanping Liu1
1Hubei Key Laboratory for High-Efficiency Utilization of Solar Energy and Operation Control of Energy Storage System, Hubei University of Technology, Wuhan, 430068, China.
Journal of molecular modeling
|July 4, 2023
概括
研究人员开发了一种新模型来预测气体的绝缘强度,取代了硫六化物 (SF). 这种结构-活动关系模型使用静电潜力来识别电气设备的更安全的替代品,减少对环境的影响.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 环境科学 环境科学
背景情况:
- 六化硫 (SF) 是一种在电气设备中使用的强有力的温室气体,面临国际限制.
- 开发替代气体需要广泛和耗时的电气故障测试.
- 预测模型对于有效识别SF替代品至关重要.
研究的目的:
- 为预测气体绝缘强度建立结构-活动关系模型.
- 确定与绝缘能力相关的关键分子性质.
- 开发一种有效的方法来选择SF6替代气体.
主要方法:
- 用电子概率密度,电子密度的拉普拉西亚数,电子定位函数和定位轨道函数计算了68个气体分子的同位面静电潜力.
- 分析了这些实空间函数的分布特征.
- 使用GAUSSIAN 16软件,使用M06-2X方法和6-311G++(d,p) 基数组进行计算,并使用Multiwfn进行分析.
主要成果:
- 在静电电位参数和气体绝缘强度之间建立了相关性.
- 开发了气体介质绝缘强度的预测模型.
- 使用局部轨道定位器功能的模型潜力 (值为0.05 a.u.) 实现了0.860的R2和0.0663.3的MSE.
结论:
- 基于静电电位的结构-活动关系模型有效预测气体绝缘强度.
- 这种方法为传统的电气故障测试提供了一个资源高效的替代方案,用于识别SF替代品.
- 开发的模型有助于为电气应用寻找更环保的气体.
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