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| 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 |
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焦红岩1,2,董明哲1,刘仲伟2,靳彦欣3,韩旭4
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(1.中国石油大学石油工程学院,山东青岛 266580;2.中石化胜利油田分公司现河采油厂,山东东营 257068;3.中石化胜利油田分公司采油院,山东东营 257000;4.山东大学化学与化工学院,山东济南 250100)
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| 摘要: |
| 采用分子动力学模拟方法研究水环境下石英表面润湿性对甲烷在石英狭缝中吸附行为的影响。结果表明:对于亲水性较强的石英表面,水分子优先吸附于石英表面,甲烷分子在狭缝中心发生团聚;而疏水性较强的石英表面,甲烷分子优先吸附于石英表面,水分子在狭缝中心发生团聚;当石英表面为中性润湿时,石英表面对这两种分子没有表现出优先选择性吸附。水、甲烷与不同润湿性石英表面的相互作用能表明,水/固相互作用是水环境下甲烷在石英狭缝中吸附构型改变的主要驱动力。 |
| 关键词: 甲烷 吸附 润湿性 分子动力学模拟 |
| DOI：10.3969/j.issn.1673-5005.2014.05.026 |
| 分类号::O 647 |
| 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) |
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| Molecular dynamics simulation of methane adsorption with presence of water on different wettability quartz surface |
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JIAO Hongyan1,2, DONG Mingzhe1, LIU Zhongwei2, JIN Yanxin3, HAN Xu4
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(1．School of Petroleum Engineering in China University of Petroleum, Qingdao 266580, China;2.Xianhe Oil Production Plant of Shengli Oilfield Branch Company, SINOPEC, Dongying 257068, China;3.Research Institute of Shengli Oilfield Branch Company, SINOPEC, Dongying 257000, China;4.School of Chemisty and Chemical Engineering in Shandong University, Jinan 250100, China)
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| 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 intermediate 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. |
| Key words: methane adsorption wettability molecular dynamics simulation |
