Molecular Simulation Study of Interfacial Phenomena Related to Geological CO2 Storage

通过了解气体泄漏的关键机制之一--毛细管穿透在封存条件下的表现，可以估计二氧化碳的地质储存能力。发生这种情况的临界压力与(卤水和二氧化碳之间的)界面张力和卤水液滴在矿物表面的接触角直接相关。由于二氧化碳封存的条件不容易通过实验获得，本建议旨在开发一系列工具，以便于通过分子模拟来研究卤水-二氧化碳-矿物体系。这种类型的信息可以用来很好地了解岩石表面二氧化碳释放的突破压力，也可以用来开发改变界面性质的分子水平策略(例如表面活性剂处理)。

The capacity of geological storage of CO2 can be estimated by understanding how one of the key mechanisms for gas leakage, capillary breakthrough, behaves under sequestration conditions. The threshold pressure at which this occurs is directly related to the interfacial tension( between brine and carbon dioxide) and the contact angle of a brine droplet at a mineral surface. Since the conditions for CO2 sequestration are not easily accessible by experiments, this proposal aims to develop a series of tools to facilitate the study of brine-CO2-mineral systems via molecular simulation. This type of information can be used to get a good understanding of the breakthrough pressure for CO2 release from the rock surface and can also be used to develop molecular-level strategies for altering interfacial properties (e.g. surfactant treatments).