基于分子动力学的 C4F7N/CO2 混合气体分解机理及 O2 含量的影响

IF 2.7 3区 物理与天体物理 Q2 PHYSICS, APPLIED Journal of Applied Physics Pub Date : 2024-01-08 DOI:10.1063/5.0174959
Danchen Zhao, Jing Yan, Ruixin He, Yingsan Geng, Zhiyuan Liu, Jianhua Wang
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引用次数: 0

摘要

C4F7N/CO2 混合气体因其优异的绝缘性能和环境友好性而受到广泛关注。高电性能和热稳定性是评价其性能的重要指标,但有关其分解机理的分子动力学研究却很少。本研究利用 ReaxFF 分子动力学模拟和量子化学理论,在微观层面上模拟了 C4F7N/CO2 混合气体的分解机理以及 O2 含量对混合物分解的影响。研究发现,C4F7N 分子主要有三种分解途径,其中最有可能生成 C3F4N⋅ 和 CF3⋅ 自由基。COF2 是 C4F7N/CO2 混合气体的主要含氧产物,其生成受模拟时间和温度的影响很大。COF2 可视为 C4F7N/CO2 混合气体的特征分解产物。O2 的加入略微促进了 C4F7N 的分解,而 CO2 的最大分解率在加入 2% 和 8% 的 O2 后分别降低了 0.3% 和 1% 。本研究的相关结果可为今后研究 C4F7N/CO2 混合气体的性能和这些混合气体的实际工程应用提供理论依据和指导。
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Decomposition mechanism of C4F7N/CO2 gas mixture based on molecular dynamics and effect of O2 content
C4F7N/CO2 gas mixtures have attracted extensive attention because of their excellent insulating properties and environmental friendliness. High electrical and thermal stability is an important indicator for evaluating their performance, but there have been few molecular dynamics studies of their decomposition mechanisms. In this study, using ReaxFF molecular dynamics simulations and quantum chemistry theory, the decomposition mechanism of a C4F7N/CO2 gas mixture and the effect of the O2 content on the decomposition of the mixture were simulated on the microscopic level. It was found that there are three main decomposition pathways of C4F7N molecules, of which the generation of C3F4N⋅ and CF3⋅ free radicals is the most likely to occur. COF2 is the main oxygen-containing product of the C4F7N/CO2 gas mixture, and its generation is significantly affected by the simulation time and temperature. COF2 can be regarded as the characteristic decomposition product of the C4F7N/CO2 gas mixture. The addition of O2 slightly promotes the decomposition of C4F7N, whereas the maximum decomposition rate of CO2 decreases by 0.3% and 1% after the addition of 2% and 8% O2, respectively. Relevant results of this research can provide a theoretical basis and guidance for research into the performance of C4F7N/CO2 gas mixtures and practical engineering applications of these mixtures in the future.
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来源期刊
Journal of Applied Physics
Journal of Applied Physics 物理-物理:应用
CiteScore
5.40
自引率
9.40%
发文量
1534
审稿时长
2.3 months
期刊介绍: The Journal of Applied Physics (JAP) is an influential international journal publishing significant new experimental and theoretical results of applied physics research. Topics covered in JAP are diverse and reflect the most current applied physics research, including: Dielectrics, ferroelectrics, and multiferroics- Electrical discharges, plasmas, and plasma-surface interactions- Emerging, interdisciplinary, and other fields of applied physics- Magnetism, spintronics, and superconductivity- Organic-Inorganic systems, including organic electronics- Photonics, plasmonics, photovoltaics, lasers, optical materials, and phenomena- Physics of devices and sensors- Physics of materials, including electrical, thermal, mechanical and other properties- Physics of matter under extreme conditions- Physics of nanoscale and low-dimensional systems, including atomic and quantum phenomena- Physics of semiconductors- Soft matter, fluids, and biophysics- Thin films, interfaces, and surfaces
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