地质埋存下CO2在盖层中吸附扩散行为的微观机理研究
Study on the Microscopic Mechanism of Adsorption and Diffusion Behavior of CO2 Storage in the Cap Bed
李雪 1刘利 1赫文豪 1张润青 1王晓慧1
作者信息
- 1. 中国石油大学(北京)油气光学探测技术北京市重点实验室,北京 102249
- 折叠
摘要
为解决温室气体减排领域中二氧化碳(CO2)地质埋存的关键问题,采用分子模拟手段(巨正则蒙特卡洛模拟、分子动力学模拟、密度泛函理论),对CO2在SiO2纳米狭缝中的吸附扩散行为进行了理论计算研究.研究表明:在SiO2纳米狭缝中,CO2吸附量随着压力的升高和温度的降低而增强,且亲水性的SiO2纳米狭缝比亲油性SiO2纳米狭缝的CO2吸附量大;随着狭缝宽度的增加,CO2吸附和扩散能力也逐渐增强.此外,根据吸附能、吸附高度和电荷转移量等参数分析了 CO2在不同润湿性SiO2表面吸附的微观机理.研究结果为理解不同岩石物性的SiO2狭缝表面与CO2的相互作用机制提供了分子水平上的见解,这对于解释CO2分子在盖层中的吸附机理以及在地层中的长期封存具有重要的理论指导意义.
Abstract
To address the critical issues related to carbon dioxide(CO2)geological sequestration in the context of greenhouse gas mitigation,The adsorption and diffusion behaviors of CO2 within SiO2 slits were investigated using molecular simulation techniques,including grand canonical Monte Carlo simulations,molecular dynamics simula-tions,and density functional theory.The findings reveal that the adsorption of CO2 intensifies with increasing pres-sure and decreasing temperature.Additionally,hydrophilic SiO2 slits exhibit a higher CO2 adsorption capacity com-pared to hydrophobic SiO2 slits.Moreover,as the width of SiO2 slits increases,both the adsorption and diffusion ca-pabilities of CO2 gradually enhanced.Furthermore,the adsorption energy,adsorption height,and charge transfer were conducted to elucidate the microscopic mechanisms governing CO2 adsorption on SiO2 surfaces with varying wettability.The results provide molecular-level insights into the interaction mechanisms between CO2 molecules and SiO2 nano confinement surfaces with different rock properties.The result contributes valuable theoretical guidance for understanding the adsorption mechanisms of CO2 in caprock formations and its long-term sequestration in geo-logical reservoirs.
关键词
CO2吸附扩散/温度压强/润湿性/微观机理Key words
CO2 adsorption and diffusion/temperature and pressure/wettability/microscopic mechanism引用本文复制引用
基金项目
国家自然科学基金项目(52274016)
中国石油大学(北京)科研基金项目(2462022YXZZ007)
中国石油大学(北京)科研基金项目(2462022BJRC012)
油气资源与探测国家重点实验室课题(PRE/DX-2402)
出版年
2024
NETL
NSTL
万方数据