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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.
In this paper, the adsorption behavior of H_2S / CH_4 binary mixture on graphene surface at room temperature (300K) and different vapor densities has been studied by using molecular dynamics method. The effects of gas phase density on gas-solid interfacial tension, adsorption capacity and adsorption selectivity The effects of density distribution, normal phase and tangential pressure distribution were also calculated. In addition, the influence of graphene surface defects on the adsorption of the mixture was also discussed. The results show that the adsorption of H_2S / CH_4 binary mixture on graphene surface can be regarded as the monolayer adsorption, and both the adsorption selectivity and the gas-solid interfacial tension increase with the increasing of the gas phase density. Both H_2S and CH_4 are in the graphene Surface defects at a significant adsorption peak.