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咸水含水层是二氧化碳(CO_2)封存的主要地址储体,具有巨大的埋存潜力。当CO_2封存于咸水含水层时,CO_2的注入能耗及注入率在很大程度上取决于CO_2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CO_2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,CO_2和CO_2以及水和CO_2间的作用影响较小;水和CO_2分子在界面处均成规则的有序排布,且CO_2分子平行于界面分布。
Saltwater aquifers are the main storage medium for the storage of carbon dioxide (CO 2), which has great potential for storage. When CO_2 is stored in a saltwater aquifer, the energy consumption and injection rate of CO_2 depend largely on the interfacial properties between CO_2 and subsurface saltwater. In this paper, molecular dynamics simulation method was used to analyze the intermolecular (inner) interaction, the molecular structure and the effect of virial on the interfacial tension (IFT) in supercritical CO_2 and pure water interface system. The results show that intermolecular van der Waals forces decrease IFT, electrostatic force, intramolecular bond stretching and wrestling force increase IFT; the interaction between water and water molecules dominates; the effect of CO 2 and CO 2 and water and CO 2 Small; water and CO_2 molecules in the interface at regular and orderly arrangement, and CO_2 molecules parallel to the interface distribution.