高电压技术2019，Vol.45Issue(4)：1040-1047,8.DOI:10.13336/j.1003-6520.hve.20190329004
分子筛吸附C4F7N/CO2混合绝缘气体及其分解产物的理论研究
Theoretical Investigation on the Adsorption of C4F7N/CO2 Dielectric Gas and Decomposition Products in Zeolite
摘要
Abstract
Decomposed gaseous products of the C4F7 N/CO2 (g3) mixture play an important role in the dielectric and safety issue. Interaction of the gases with zeolite is crucial to provide theoretical guidance to the design of the specific sorbents for industrial use of g3. We employed Gibbs-ensemble Monte Carlo and molecular dynamics simulations to investigate the adsorption of g3 and its thirteen decomposition products including CO, CF2=CFCN, COF2, C2 F6, C3 F8, C2 F5 CN, CF3 CN, C2 F4, (CN) 2, HF, (CF3) 2 CHCN, (CF3) 2 C=CF2 and (CH3) 2 Si F2 in zeolite Na-4 A. Adsorption capacities, isotherms, free energies, density profiles, and diffusion coefficients were obtained. Two C4F7 N molecules can be absorbed into one α cage of Na-4 A, leading to an absorption capacity of 1.18 mol/kg. For the binary C4F7 N/CO2 mixture, the selective adsorption of CO2 over C4F7 N leads to the significant reduction (0.22 mol/kg) of the latter. Na-4 A prefers to adsorb the highly toxic compounds in the order HF＞ COF2＞ (CN) 2＞ CF3 CN＞ C2 F5 CN, whereas the adsorption of the perfluorinated alkanes and alkenes is less favorable. Na-4 A is not an appropriate sorbent for CO in view of the extremely low adsorption capacity (1.99 mol/kg) and the highest free energy.关键词
环保绝缘气体/吸附剂/分解产物/分子筛/分子模拟Key words
environmentally friendly dielectric gas/sorbents/decomposition products/zeolite/molecular dynamics引用本文复制引用
侯华,颜湘莲,余小娟,刘伟,刘子恩,王宝山..分子筛吸附C4F7N/CO2混合绝缘气体及其分解产物的理论研究[J].高电压技术,2019,45(4):1040-1047,8.基金项目
国家重点研发计划 (2017YFB0902500) （2017YFB0902500）
国家电网公司总部科技项目 (环保型管道输电关键技术) （环保型管道输电关键技术）
武汉大学博士研究生研究学分课程建设项目 （）
