咸水含水层是二氧化碳(CO2)封存的主要地址储体,具有巨大的埋存潜力.当CO2封存于咸水含水层时,CO2的注入能耗及注入率在很大程度上取决于CO2与地下含盐水之间的界面特性.本文应用分子动力学仿真的方法,分析了超临界CO2和纯水界面系统中的分子间(内)作用力、分子的结构和virial等对界面张力(IFT)的影响.结果表明,分子间范德华力减小IFT,静电力、分子内的键拉伸和角力均增加IFT;水和水分子间的相互作用占主导地位,CO2和CO2以及水和CO2间的作用影响较小;水和CO2分子在界面处均成规则的有序排布,且CO2分子平行于界面分布.
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