(CF3)2CFCN 的大气化学行为密度泛函理论方法：电子结构与大气寿命的关系,International Journal of Quantum Chemistry

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(CF3)2CFCN 的大气化学行为密度泛函理论方法：电子结构与大气寿命的关系
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2023-03-03 , DOI: 10.1002/qua.27114
Wei Liu ₁ , Wangchao Dong ₁ , Yumei Song ₁ , Yiheng Zhao ₂ , Panpan Wu ₂ , Xin Huang ₂ , Kun Wang ₂ , Longjiu Cheng ₂

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(CF ₃ ) ₂具有优异绝缘性能的CFCN已被提出来替代传统的SF ₆作为电力设备中的新型绝缘介质。在本研究中，计算了(CF ₃ ) ₂ CFCN 的分子结构和辐射效率(RE)，并基于密度泛函理论(DFT) 计算与SF _{6进行了比较。}_{纯(CF 3} ) ₂ CFCN的分解以及(CF ₃ ) _{2 CFCN与羟基自由基在构建的(CF}₃ ) ₂ CFCN-H ₂共晶中的基本相互作用O已经通过应用蒙特卡罗计算和Car-Parrinello分子动力学方法进行了模拟，以获得合理和全面的大气解离过程。然后用M06-2X的DFT方法学习详细的分解路径。进一步应用不同途径的速率常数计算(CF ₃ ) _{2 CFCN的大气寿命，以评估其作为SF}₆替代气体在电力设备中应用的可能性。所有的大气化学行为都由电子结构决定，并由(CF ₃ ) _{2的分解途径反映出来}CFCN 与羟基自由基相互作用。不同于传统的化学直觉给出的假设反应模型，本研究为基于第一性原理分子动力学方法理解解离途径，评价电力设备其他保护气体的大气化学行为提供了一个新的视角。

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Atmospheric chemical behaviors of (CF3)2CFCN by density-functional theory method: The relationship between electronic structure and atmosphere lifetime

(CF₃)₂CFCN with excellent insulation performance has been proposed to replace the traditional SF₆ as a new insulating medium in power equipment. In the present study, the molecular structure and radiative efficiency (RE) of (CF₃)₂CFCN are calculated and compared with SF₆ based on density-functional theory (DFT) calculation. The decomposition of pure (CF₃)₂CFCN and the basic interactions between (CF₃)₂CFCN and hydroxyl radical in the constructed co-crystal of (CF₃)₂CFCN-H₂O have been simulated by applying Monte-Carlo calculation and Car–Parrinello molecular dynamics method, in order to obtain reasonable and full-scale atmospheric dissociation processes. Then the detailed decomposition pathways are learned with DFT method of M06-2X. The rate constants of different pathways are further applied for calculating the atmosphere lifetime of (CF₃)₂CFCN, to evaluate the possibility of applying it as an alternative gas of SF₆ in power equipment. All the atmospheric chemical behaviors are determined by electronic structure and reflected by the decomposition pathways of (CF₃)₂CFCN with interacting with hydroxyl radicals. Rather than traditional hypothesizing reaction models given by the chemical intuitions, this study provides a new view angle to understand the dissociation pathways based on first-principle molecular dynamic method, and to evaluate the atmospheric chemical behaviors of other protective gas of power equipment.

更新日期：2023-03-03

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