Simulation study on adsorption characteristics of lignite to mine gas

Simulation study on adsorption characteristics of lignite to mine gas

This study aims at investigating the adsorption mechanism of CO2, CH4, CO, and N2 mine gases and oxygen-containing functional groups in lignite. Thus, density functional theory and grand canonical Monte Carlo simulation methods were used to determine the adsorption energy, configuration, isotherm, a...

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Bibliographic Details
Main Authors:	Jiayun Lun, Yinghao Sun, Junling Ding, Huijie Song, Zhaohong Zhang
Format:	Article
Language:	English
Published:	AIP Publishing LLC 2022-03-01
Series:	AIP Advances
Online Access:	http://dx.doi.org/10.1063/5.0083041

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