中国石油大学学报（自然科学版）Issue(5)：178-183,6.DOI:10.3969/j.issn.1673-5005.2014.05.026
水环境下甲烷在不同润湿性石英表面吸附行为的分子动力学模拟
Molecular dynamics simulation of methane adsorption with presence of water on different wettability quartz surface
摘要
Abstract
Molecular dynamics ( MD) simulation was performed to investigate the effect of surface wettability of quartz on the adsorption behavior of methane ( CH4 ) in the slit of quartz under water environment. The simulation results show that as to strong hydrophilic quartz surface, the water molecules adsorb on the quartz surface preferentially, while the CH4 molecules aggregate at the center of the slit. When the quartz surface is strong hydrophobic, the CH4 molecules adsorb on the quartz surface preferentially, while the water molecules aggregate at the center of the slit. However, when the quartz surface is in-termediate wettability, the quartz surface has no preferential adsorption to water and CH4 molecules. The interaction energy between water or CH4 molecules and quartz surface with different wettability is calculated, respectively. The results show that the water/solid interaction is the main driving force for the methane adsorption on rocks surface under the water environment.关键词
甲烷/吸附/润湿性/分子动力学模拟Key words
methane/adsorption/wettability/molecular dynamics simulation分类
化学化工引用本文复制引用
焦红岩,董明哲,刘仲伟,靳彦欣,韩旭..水环境下甲烷在不同润湿性石英表面吸附行为的分子动力学模拟[J].中国石油大学学报（自然科学版）,2014,(5):178-183,6.基金项目
国土资源部海洋油气资源与环境地质重点实验室开放基金项目(MRE201207) （MRE201207）
