Effect of oxygen-containing functional groups on the wettability of coal through DFT and MD simulation

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, CO, and OCH3. The adsorption-diffusion behavior of H2O molecules/water droplets on different O...

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Bibliographic Details
Main Authors: Dan Zhao, Xiaoqing Liu, Zhiyuan Shen
Format: Article
Language:English
Published: Elsevier 2023-04-01
Series:Arabian Journal of Chemistry
Subjects:
Oxygen-containing functional groups
Electrostatic potential
Frontier orbital
Equilibrium contact angle
Number of hydrogen bonds
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535223000679

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http://www.sciencedirect.com/science/article/pii/S1878535223000679

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