Molecular Simulation Study of Interfacial Phenomena Related to Geological CO2 Storage

CO2地质封存相关界面现象的分子模拟研究

• 批准号: 1264323
• 负责人: Jeffrey Errington
• 金额: $ 30.77万
• 依托单位: SUNY at Buffalo
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-06-01 至 2017-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1264323&HistoricalAwards=false
• 关键词: Molecular; Simulation; Study; Interfacial; Phenomena

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).

可以通过了解气体泄漏，毛细管突破，在隔离条件下的行为的关键机制之一来估计二氧化碳的地质存储能力。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）和矿物表面上的盐水液滴的接触角有关。由于实验不容易访问二氧化碳隔离的条件，因此该建议旨在开发一系列工具，以通过分子模拟来促进盐水-CO2-矿物系统的研究。 这种类型的信息可用于对从岩石表面释放二氧化碳释放的突破压力有充分的了解，也可用于制定改变界面特性的分子级策略（例如表面活性剂处理）。