摘要
本文采用分子动力学方法研究了常温(300K)条件,不同气相密度下H_2S/CH_4二元混合物在石墨烯表面的吸附性能.讨论了气相密度对气-固界面张力,表面吸附量及吸附选择性的影响,并统计了密度分布,法相及切向压力分布。此外,还讨论了石墨烯表面缺陷对混合物吸附的影响。研究表明H_2S/CH_4二元混合物在石墨烯表面的吸附可视为单分子层吸附;且吸附选择性与气-固界面张力均随着气相密度的增加而增大;H_2S与CH_4均在石墨烯表面缺陷处存在一明显的吸附峰.
The characters of adsorption of H2S and CH4 mixture on graphene surface under different densities of gas phase are simulated by molecular dynamics simulations while the system temperature is maintained at ambient temperature （300 K） in all simulations. Influences of densities of gas phase on the gas-solid interface tension, adsorption capacity of graphene surface and selectivity of adsorption are discussed. The profiles of density, normal and tangential pressure are also analyzed. Besides, Influence of the defect in graphene surface on the adsorption of mixture is studied. The results show that the adsorption of H2S/CH4 binary mixture on graphene can be considered as monolayer adsorption, and both the selectivity and gas-solid interface tension increase as the density of gas phase increases. An obviously peak appears at the defect position of graphene for both H2S and CH4 molecular.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2014年第3期428-431,共4页
Journal of Engineering Thermophysics
基金
国家自然科学基金资助项目(No.51206195)
“研究生科技创新基金”优秀新生科研培育项目(No.CDJXS12141115)
关键词
石墨烯
气-固表面张力
表面吸附量
吸附选择性
graphene
gas-solid surface tension
adsorption capacity of graphene surface
selectivityof adsorption
