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对CO₂-CH₄-H₂O等级地质流体的分子模拟研究在粘土封闭区

Motong Bian¹, Qi Rao¹, Rongguang Xu¹

¹Department of Mechanical and Aerospace Engineering, The George Washington University, Washington, District of Columbia 20052, United States.

Langmuir : the ACS journal of surfaces and colloids

|February 10, 2026

概括

新的分子模型准确地预测了粘土中间层中的CO2和CH4混合物,这对于碳捕获和储存至关重要. 优化的参数与实验数据有很好的一致性,显示Na-montmorillonite优先吸附CO2而不是CH4.

科学领域:

地质化学地质化学
材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.

背景情况:

了解粘土中间层中的CO2-CH4-H2O混合物对于二氧化碳增强的石油/天然气回收和地下封存至关重要.
粘土中间层在涉及这些气体混合物的地化学过程中起着重要作用.

研究的目的:

开发和验证Na-montmorillonite中间层中的CO2-CH4-H2O混合物的新分子模型.
研究CO2,CH4和H2O在不同地质储存相关条件下的吸附行为.

主要方法:

使用吉布斯集合蒙特卡洛 (GEMC) 模拟来优化对二进制混合物的伦纳德-斯参数.
应用大规范蒙特卡罗 (GCMC) 和分子动力学 (MD) 模拟在粘土中间层中的三元混合物.
使用统计关联流体理论 (SAFT-LJ) 计算化学潜力,参考列纳德-斯潜力.

主要成果:

优化的分子模型显示出从二进制到三进制系统的良好可转移性.
在GCMC模拟中,在各种相对湿度和CO2/CH4分子分数下,确定了平衡基底间距和物种度.
预测的二氧化碳吸附趋势与实验性现场红外光谱数据非常一致,特别是在双层水化状态下.

结论:

开发的分子模型为Na-montmorillonite中的CO2-CH4-H2O混合物提供了准确的预测.
在相对湿度高的情况下,水的插入抑制了CO2和CH4的吸收.
纳蒙莫里隆石对二氧化碳的吸附性比CH4更为优越.

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