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在地下储存的背景下,表面的湿偏好:从分子动力学的角度来看

Mohamad Ali Ghafari¹, Mehdi Ghasemi², Vahid Niasar²

¹Institute of Petroleum Engineering, School of Chemical Engineering, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran 61113411, Iran.

Langmuir : the ACS journal of surfaces and colloids

|September 14, 2024

概括

了解地下岩石的湿透性是地下储存 (UHS) 的关键. 分子动力学模拟显示,表面的湿受到pH和CO2等缓冲气体的显著改变,影响H2流动.

科学领域:

地质化学和材料科学材料科学
地下储能储能地下储能储能
计算化学计算化学

背景情况:

越来越多的人对大规模的地下储存 (UHS) 越来越感兴趣,需要了解地下岩石的特性.
地下岩石的湿透性在储存和提取过程中极大地影响气流.
现有的关于系统中的可湿度的实验数据显示了差异.

研究的目的:

用分子动力学模拟来评估地下系统中表面的湿偏好.
为了解决关于的湿度的实验结果中观察到的差异.
评估地质储存条件,缓冲气体和pH对二氧化湿度的影响.

主要方法:

用分子动力学模拟来评估二氧化表面的湿透性.
一项初步评估使用INTERFACE力场将五个表面与CO2-H2/水/系统中的实验数据进行了比较.
在不同温度 (333-413 K),压力 (10-30 MPa),缓冲气体成分 (CO2,CH4,N2) 和pH水平 (2-11) 下,评估了α-石英 (101) 的湿化行为.

主要成果:

压力和温度对纯H2储存中的二氧化湿度没有显著影响.
二氧化碳的存在,特别是在更高度下,增加了接触角度,随着压力上升和温度下降.
缓冲气体分子分量的增加增加了CO2,CH4和N2在中性二氧化上的接触角度.
负面电荷 (较高的pH值) 显著减少了接触角度,在pH值~11 (-0.12 C/m2) 观察到0°的接触角度.

结论:

在UHS中,表面的湿透性对pH值和缓冲气体,特别是CO2的存在非常敏感.
高pH条件 (性) 促进水友的表面,可能提高储存效率.
分子动力学模拟为了解储存中的复杂地下相互作用提供了有价值的工具.

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