Decomposition mechanism of C4F7N/CO2 gas mixture based on molecular dynamics and effect of O2 content

doi:10.1063/5.0174959

Danchen Zhao, Jing Yan, Ruixin He, Yingsan Geng, Zhiyuan Liu, Jianhua Wang

Decomposition mechanism of C4F7N/CO2 gas mixture based on molecular dynamics and effect of O2 content

General Physics and Astronomy

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.

Need a simple solution for managing your BibTeX entries? Explore CiteDrive!

Web-based, modern reference management
Collaborate and share with fellow researchers
Integration with Overleaf
Comprehensive BibTeX/BibLaTeX support
Save articles and websites directly from your browser
Search for new articles from a database of tens of millions of references

Try out CiteDrive

Decomposition mechanism of C4F7N/CO2 gas mixture based on molecular dynamics and effect of O2 content

Need a simple solution for managing your BibTeX entries? Explore CiteDrive!

More from our Archive

Organ registration from partial surface data in augmented surgery from an optimal control perspective

Review of the Gravitomagnetic Clock Effect

Dynamic fluorescence molecular tomography metabolic parameters solution based on problem decomposition and prior refactor

In vivo deep brain multiphoton fluorescence imaging emitting at <scp>NIR‐I</scp> and <scp>NIR‐II</scp> and excited at <scp>NIR‐IV</scp>

Production and characterization of CuNiZnFe2O4 dispersed transformer and kerosene oil based magnetic nanofluids for heat transfer applications

Existence of chaos and the approximate solution of the Lorenz–Lü–Chen system with the Caputo fractional operator

Blast wave propagation characteristics of moving charge at diminished pressure

An online tunable TE11 dual-circular polarizer applied for modern high-power radar system

Investigation of nanomaterials in flow of non-Newtonian liquid toward a stretchable surface

Model study of the protein-ligand binding in the development of hypersensitivity to folic acid and its analogs