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Wettability of Chemically Heterogeneous Clay Surfaces: Correlation between Surface Defects and Contact Angles as
Gabriel D Barbosa1, Khang Quang Bui1, Dimitrios V Papavassiliou1
1School of Sustainable Chemical, Biological and Materials Engineering, The University of Oklahoma, Norman, Oklahoma 73019, United States.
ACS Applied Materials & Interfaces
|March 31, 2025
Summary
Surface defects significantly alter clay wettability for geo-energy applications. Increased defects make surfaces more hydrophilic, with carbon dioxide strongly influencing wettability more than hydrogen or methane.
Area of Science:
- Geochemistry
- Materials Science
- Computational Science
Background:
- Wettability of clay surfaces is critical for geo-energy applications like underground hydrogen storage and carbon capture.
- Existing computational studies often overlook mineral surface heterogeneities, focusing on ideal substrates.
Purpose of the Study:
- To investigate the impact of surface defects on kaolinite wettability using molecular dynamics simulations.
- To understand how gas mixtures (hydrogen, methane, carbon dioxide) and salt concentration affect wettability.
Main Methods:
- Molecular dynamics simulations of kaolinite surfaces with varying defect densities.
- Exposure of surfaces to hydrogen, methane, and carbon dioxide gas mixtures.
- Analysis of water contact angles and gas adsorption.
- Application of a machine learning classification algorithm for predictive analysis.
Main Results:
- Increased surface defect density enhances the hydrophilicity of siloxane surfaces.
- Carbon dioxide exhibits stronger adsorption on heterogeneous surfaces compared to hydrogen and methane, significantly impacting wettability.
- Higher salt concentrations decrease the water contact angle, indicating increased hydrophilicity.
Conclusions:
- Surface defects are crucial factors influencing clay wettability in geo-energy contexts.
- Understanding these effects is vital for optimizing geological repositories for applications such as hydrogen storage and carbon sequestration.
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