温度对石墨平面吸附水环境中甲烷分子过程的影响

Effects of temperature on adsorption of methane molecules in the water reservoir on graphite planes

为研究温度对甲烷分子在水-石墨界面上吸附的影响,利用分子动力学模拟,分析了不同温度下多层石墨平面对水环境中甲烷分子的吸附情况.结果表明:石墨平面片层吸附甲烷分子时呈现出特定的吸附位点,甲烷分子沿这些吸附位点呈六边形状态聚集,且吸附在石墨平面上的甲烷分子有序分层,第1层吸附饱和后将在吸附位点附近继续第2层吸附.进一步分析发现,在等容体系中,石墨平面吸附甲烷量与温度呈近似线性关系,且温度越高吸附总量反而越大.这些研究结果对理解疏水固体表面吸附水环境中气体分子的微观机制有所帮助.

Using molecular dynamics simulation,it was investigated adsorption of methane on graphite sheets for different temperatures.The simulation results indicated that there were special adsorption sites on graphite planes.Methane molecules accumulated in some special adsorption sites and the figure of methane molecules clusters appeared hexagonal layers.Furthermore,the number of methane molecules adsorbed by graphite planes was proportional to the temperature under the constant volume.The results would be helpful to understand the mechanism on the adsorption of gas in the water reservoir by the hydrophobic solid surface.