Insights into Carbon Dioxide Hydrate Nucleation on the External Basal Surface of Clay Minerals from Molecular Dynamics Simulations
|Corresponding Author||Han，Songbai; Zhao，Yusheng; Zhu，Jinlong|
CO2 hydrate nucleation on the surfaces of clay minerals is important because it is related to CO2 storage in marine sediments. In this study, heterogeneous nucleation of CO2 hydrates on the external surfaces of clay minerals (montmorillonite, illite, kaolinite, chlorite, and talc) was investigated using molecular dynamics simulations. The results showed that hydrate nucleation occurred far away from the surfaces of montmorillonite and illite. No hydrate nucleation occurs on the siloxane surface of kaolinite and talc due to the formation of CO2 nanodroplets. Of particular interest is that the clathratelike structures formed on the siloxane surface of chlorite due to its electric charge. Additionally, the clathratelike structures were also formed between the interfacial water and hydroxyl surfaces of kaolinite and chlorite. The results of this study clearly indicate that the surface groups of clay minerals significantly affect CO2 hydrate nucleation by changing the distribution of CO2 and water molecules, which finally influences CO2 storage in deposits and have profound impacts on related geochemical processes, such as interfacial interactions between water molecules and clay surfaces.
First ; Corresponding
|WOS Accession No|
|EI Accession Number|
Carbon dioxide ; Gas hydrates ; Hydration ; Kaolinite ; Molecules ; Nucleation ; Submarine geology ; Talc
|ESI Classification Code|
Oceanography, General:471.1 ; Geology:481.1 ; Minerals:482.2 ; Natural Gas Deposits:512.2 ; Gas Fuels:522 ; Physical Chemistry:801.4 ; Inorganic Compounds:804.2 ; Atomic and Molecular Physics:931.3 ; Crystal Growth:933.1.2
Cited Times [WOS]:10
|Document Type||Journal Article|
|Department||Academy for Advanced Interdisciplinary Studies|
1.Shenzhen Key Laboratory of Natural Gas Hydrates,Southern Marine Science and Engineering Guangdong Laboratory (Guangzhou),Academy for Advanced Interdisciplinary Studies,Southern University of Science and Technology,Shenzhen,518055,China
2.CAS Key Laboratory of Mineralogy and Metallogeny,Guangdong Provincial Key Laboratory of Mineral Physics and Materials,Guangzhou Institute of Geochemistry,Institutions of Earth Science,Chinese Academy of Sciences (CAS),Guangzhou,510640,China
3.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
|First Author Affilication||Academy for Advanced Interdisciplinary Studies|
|Corresponding Author Affilication||Academy for Advanced Interdisciplinary Studies; Department of Physics|
|First Author's First Affilication||Academy for Advanced Interdisciplinary Studies|
Li，Yun,Chen，Meng,Tang，Hui,et al. Insights into Carbon Dioxide Hydrate Nucleation on the External Basal Surface of Clay Minerals from Molecular Dynamics Simulations[J]. ACS Sustainable Chemistry and Engineering,2022.
Li，Yun.,Chen，Meng.,Tang，Hui.,Han，Songbai.,Song，Hongzhe.,...&Zhu，Jinlong.(2022).Insights into Carbon Dioxide Hydrate Nucleation on the External Basal Surface of Clay Minerals from Molecular Dynamics Simulations.ACS Sustainable Chemistry and Engineering.
Li，Yun,et al."Insights into Carbon Dioxide Hydrate Nucleation on the External Basal Surface of Clay Minerals from Molecular Dynamics Simulations".ACS Sustainable Chemistry and Engineering (2022).
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