Water contact angles on quartz surfaces under supercritical CO2 sequestration conditions: Experimental and molecular dynamics simulation studies
Water contact angles on quartz surfaces under supercritical CO2 sequestration conditions: Experimental and molecular dynamics simulation studies
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超临界 CO2 封存条件下石英表面的水接触角：实验和分子动力学模拟研究
DOI：
10.1016/j.ijggc.2015.09.019
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发表时间：
2015-11-01
影响因子：
3.9
通讯作者：
Song, Yongchen
中科院分区：
文献类型：
--
作者：
Chen, Cong;Wan, Jiamin;Song, Yongchen
由于样品污染和/或与超临界CO2的反应程度导致的表面化学变化导致的接触角实验测量的模糊性导致了很大的困难，以准确地理解地质固碳（GCS）条件下CO2的润湿行为。本文采用实验和分子动力学模拟相结合的方法，研究了GCS条件下石英表面的水接触角。实验结果表明，水接触角随着离子强度的增加而增加。压力和温度的影响很小。一价和二价离子溶液对离子强度、压力和温度的依赖性是相同的。在MDS中，使用羟基化石英表面作为基点。MDS和实验结果之间的一个很好的协议。使用MDS方法，可以构建具有所需表面化学性质的清洁矿物表面，这在实验中是困难的。因此，通过MDS与实验结果的对比，可以更好地理解储层润湿性的机理。可以对具有不同官能团的石英表面进行进一步的研究，以更好地理解由污染和/或CO2反应引起的润湿性改变。(c)2015爱思唯尔有限公司版权所有。
The ambiguity of contact angle experimental measurements due to surface chemistry changes resulted from sample contamination and/or the degrees of reaction with supercritical CO2 has resulted in great difficulties to precisely understand the wetting behavior of CO2 under the geological carbon sequestration (GCS) conditions. In this study, water contact angles on quartz surface under GCS conditions were investigated through the combined experimental and molecular dynamics simulation (MDS) methods. The experimental results show that water contact angles increases as ionic strength increases. The effects of pressure and temperature are very weak. The dependence of ionic strength, pressure and temperature is same for monovalent and divalent ions solutions. In the MDS, a hydroxylated quartz surface was used as the base point. A good agreement between the MDS and experimental results were obtained. Using the MDS method, a clean mineral surface with a desired surface chemistry can be constructed, which is difficult in experiments. So by comparing MDS and experimental results, the mechanisms of the reservoir wettability can be better understood. Further investigation can be made on quartz surface with different functional groups to better understand wettability alteration caused by contamination and/or CO2 reaction. (c) 2015 Elsevier Ltd. All rights reserved.