Molecular Simulation Study of Interfacial Phenomena Related to Geological CO2 Storage

二氧化碳地质封存的能力可以通过了解气体泄漏的关键机制之一--毛细管突破--在封存条件下的表现来估计。发生这种情况的阈值压力与界面张力（盐水和二氧化碳之间）和盐水液滴在矿物表面的接触角直接相关。由于CO2封存的条件不容易通过实验获得，本提案旨在开发一系列工具，以促进通过分子模拟研究卤水-CO2-矿物系统。 这种类型的信息可以用来得到一个很好的理解的突破压力CO2从岩石表面释放，也可以用来开发分子水平的策略，改变界面特性（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).