Simulated study on CH4 adsorption by Shanxi gas-fat coal at different moisture contents

• Published in: Journal of molecular modeling Vol. 29; no. 11; p. 334
• Main Authors: Wang, Lin, Chen, Xiangjun, Wang, Dezhang, Wang, Xiaodan
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.11.2023; Springer Nature B.V
• Subjects: Adsorption; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; China; Coal; Computer Appl. in Life Sciences; Computer Applications in Chemistry; computer simulation; computer software; equations; Exponential functions; Free energy; Gasification; Gibbs free energy; heat; Linear equations; Methane; Moisture content; molecular dynamics; Molecular Medicine; Original Paper; Pressure effects; Software; sorption isotherms; Surface chemistry; Theoretical and Computational Chemistry; water content; China; Molecular simulation; Gas-fat coal; Adsorption capacity; Surface free energy

Context To investigate the impact of moisture on gas adsorption in gas-fat coal, Shanxi gas-fat coal was chosen as the research subject. The Adsorption module within molecular simulation software was utilized to construct gas-fat coal models with moisture contents of 0%, 1.14%, 2.26%, and 3.72%. The...