Effect of oxygen-containing functional groups on the wettability of coal through DFT and MD simulation
To investigate the wettability of different oxygen-containing functional group (OFG) surfaces, graphite substrates were used as a model for coal adsorbents. The substrates were modified with COOH, OH, CO, and OCH3. The adsorption-diffusion behavior of H2O molecules/water droplets on different O...
Main Authors: | Dan Zhao, Xiaoqing Liu, Zhiyuan Shen |
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Format: | Article |
Language: | English |
Published: |
Elsevier
2023-04-01
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Series: | Arabian Journal of Chemistry |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535223000679 |
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