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Molecular Model Construction of Low-Quality Coal and Molecular Simulation of Chemical Bond Energy Combined with Materials Studio

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Kerogen Swelling: Mechanism and Inspiration for Co2-Esgr and Ccus

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Theoretical study on the adsorption and diffusion of CH4/CO2 in different micropores of coal

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Molecular simulation of adsorption of gas in coal slit model under the action of liquid nitrogen

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Molecular simulation to analyze the influence of ultrafine particles on activated carbon adsorbing low concentration toluene

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The role of water bridge on gas adsorption and transportation mechanisms in organic shale

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High-Pressure adsorption of supercritical methane and carbon dioxide on Coal: Analysis of adsorbed phase density

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Water Lock Mechanism Derived from the Adsorption–Diffusion Simulation of CH4–H2O

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Crystallite Structure Characteristics and Its Influence on Methane Adsorption for Different Rank Coals

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Dynamic changes in wettability within a nanoscale slit of coal during hot flue gas injection

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Desorption of CH4/CO2 from kerogen during explosive fracturing

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Pore structure evolution of low-rank coal in China

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Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption

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Experimental and DFT study on the NH3/O2 adsorption characteristics and mechanism in NH3/coal co-firing

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Effect of ionic surfactants on flotation of low-rank coal: a DFT calculation and MD simulation study

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Swelling response of anthracite coal during CH4-CO2 competitive adsorption by molecular simulation

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Reviews on Simulation Studies of Coalbed Gas Recovery and Transport Processes

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Acylation of Anisole Catalyzed by Hierarchical Porous Hβ Zeolite Modified with Cr

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Precision Pore Structure Optimization of Asphalt-Derived Porous Carbon for Effective Adsorption of Dichloromethane: Molecular Simulation and Experimental Study

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Molecular Dynamic Simulation of Self- and Transport Diffusion for CO2/CH4/N2 in Low-Rank Coal Vitrinite

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Effects of moisture on methane desorption characteristics of the Zhaozhuang coal: experiment and molecular simulation

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Structural characterization of high fidelity for bituminous and semi-anthracite: Insights from spectral analysis and modeling

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Molecular and Pore Structures of Coal on CO2 Hydrate Formation: Insights from the Adsorption-Hydrate Hybrid Process

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Adsorption of CH4/CO2/N2 by different functional groups in coal

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Impacting Factors, Dynamic Process, and Correction of Adsorption Reduction in Shale Reservoir: A Case Study on Shale Samples from the Western Guizhou

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Diffusion of guest molecules in coal: Insights from simulation

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Competitive Adsorption and Selective Diffusion of CH4 and the Intruding Gases in Coal Vitrinite

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Effects of moisture, salinity and ethane on the competitive adsorption mechanisms of CH4/CO2 with applications to coalbed reservoirs: A molecular simulation study

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Effect of molecular structure evolution during low-temperature oxidation of bituminous coal on physisorption of oxygen

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Effect of Fatty Acid Unsaturation on the Intermolecular Weak Interaction at the Low-Rank Coal–Water Interface: Density Functional Theory Calculations and Experimental Study

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Mechanistic insight into the optimal recovery efficiency of CBM in sub-bituminous coal through molecular simulation

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Investigation of the microscopic mechanism of H2O adsorption by low-rank coal slit pores through GCMC and MD simulations

Dan Zhao and Xiaoqing Liu

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Study on the microscopic mechanism of adsorption and diffusion of hydrocarbon oil drops on coal surface using molecular dynamics simulations

Dan Zhao and Xiaoqing Liu

Int J of Quantum Chemistry, 2023, 123
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A Fluid-Solid Coupling Mathematical Model of Methane Driven by Water in Porous Coal

Bingxiang Huang and Weiyong Lu

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Interfacial control of CO2 and CH4 adsorption–diffusion in coal–mineral systems: Molecular insights for optimizing CO2-ECBM performance

Yu Zhao, Ruirong Zhang, Zeyu Lei, Hong Li and Ranjith Pathegama Gamage

Gas Science and Engineering, 2026, 205867
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Micropore distribution and methane adsorption process and mechanism in bituminous coals: A molecular dynamics simulation study

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A new model for accurate estimation of gas content and pressure based on Langmuir adsorption equation in Guizhou, China

Qingsong Li, Enyuan Wang, Zhengpeng Duan, Junkui Zhu and Jiahao Wu

Adsorption Science & Technology, 2019, 37, 288
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Macromolecule simulation studies on mechanical properties and CH4/CO2 adsorption characteristics in bituminous coal matrix based on uniaxial tension–compression effect

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Environ Sci Pollut Res, 2022, 29, 68063
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Coal fire prevention in large areas over long term with a composite inert gas—a case study in Tangkou coal mine, China

Li Tang, Yudong Qi, Ximing Li and Jianzhi Wang

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Comparing the Effectiveness of SO2 with CO2 for Replacing Hydrocarbons from Nanopores

Yueliang Liu, Xiaomin Ma and Jian Hou

Energy Fuels, 2019, 33, 5200
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Review of H2/CH4 separation via pressure swing adsorption: Separation characteristics, competitive adsorption exploration, and functionalised methods on adsorbents

Zhang Xue, Tang Jiangfeng and Gao Lulu

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Molecular model construction of Danhou lignite and study on adsorption of CH4 by oxygen functional groups

Hongqing Zhu, Yujia Huo, Xin He, Wei Wang, Shuhao Fang and Yilong Zhang

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Molecular simulation of coal-fired plant flue gas competitive adsorption and diffusion on coal

Siyuan Wu, Zhixin Jin and Cunbao Deng

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The effect of N2/CO2 blend ratios on the pyrolysis and combustion behaviors of coal particles: Kinetic and thermodynamic analyses

Chunlei Wu, Shaokun Ge, Jia Li, Bobo Shi, Yuheng Wang, Siwei Wang and Fubao Zhou

Journal of Loss Prevention in the Process Industries, 2023, 84, 105120
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CO2-adsorption promoted CH4-desorption onto low-rank coal vitrinite by density functional theory including dispersion correction (DFT-D3)

Fu Yutong and Song Yu

Fuel, 2018, 219, 259
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Experimental study on improving coalbed methane production and CO2 sequestration through indigenous microbial activity

Yiliang Hu, Yuan Bao, Jiahao Meng, Tuo Shan, Dan Li and Yarong Wang

Chemical Engineering Journal, 2025, 523, 168244
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Adsorption and Diffusion Behaviors of CO2 and CH4 Mixtures in Different Types of Kerogens and Their Roles in Enhanced Energy Recovery

Shan Yuan, Hong-Ze Gang, Yi-Fan Liu, Lei Zhou, Muhammad Irfan, Shi-Zhong Yang and Bo-Zhong Mu

Sustainability, 2022, 14, 14949
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Mechanism and Characteristics of CH4/CO2/H2O Adsorption in Lignite Molecules

Zhihui Wen, Yunpeng Yang, Qi Wang, Banghua Yao and Yi Xue

Geofluids, 2021, 2021, 1
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A Review on the Application of Molecular Dynamics to the Study of Coalbed Methane Geology

Song Yu, Jiang Bo, Wei Chongtao, Dai Xuguang, Quan Fangkai, Hou Chenliang and Cheng Guoxi

Front. Earth Sci., 2021, 9
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Density Functional Calculation of H2O/CO2/CH4 for Oxygen-Containing Functional Groups in Coal Molecules

Dan Zhao and Xiaoqing Liu

ACS Omega, 2022, 7, 17330
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The change of hydrogen bonding network during adsorption of multi-water molecules in lignite: Quantitative analysis based on AIM and DFT

Zhibin Qu, Fei Sun, Zhipeng Qie, Jihui Gao and Guangbo Zhao

Materials Chemistry and Physics, 2020, 247, 122863
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Molecular Simulation of the Adsorption Behaviors of CO2/CH4 in Curvature, Planar, and Mixture Models

Yu Zhang, Jiankun Zhuo, Yifan Wu and Qiang Yao

Energy Fuels, 2020, 34, 4153
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Effect of internal moisture on CH4 adsorption and diffusion of coal: A molecular simulation study

Min Hao, Chengmin Wei and Zhen Qiao

Chemical Physics Letters, 2021, 783, 139086
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Simulation of adsorption and diffusion behaviors of H2O and O2 in low-rank coal pores

Xianliang Meng, Ludeng Tang, Lulu Fan, Ruizhi Chu, Shi Yu, Yongzhou Wan, Tonghua Zhang, Jianqiao Zhao, Jiali Sun and Donglin Zheng

Chemical Physics, 2023, 571, 111940
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Monte Carlo and molecular dynamics simulations of CH4 molecules adsorption behavior in bituminous coal

Dan Zhao and Xiaoqing Liu

International Journal of Low-Carbon Technologies, 2022, 17, 879
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Study on the influence of multi-scale nanoscale pores on gas adsorption and diffusion characteristics in coal

Baoshan Jia, Zhihao Fu, Hongyan Li and Xiaopeng Mao

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 736, 139702
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Kerogen Differential Swelling during CO2-CH4 Adsorption: Mechanism and Significance

Yu Song, Ting Liu, Meng Wang, Xiaoqi Wang, Sijian Zheng, Fangkai Quan and Guangjun Feng

Energy Fuels, 2023, 37, 4948
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Macromolecular response to tectonic deformation in low-rank tectonically deformed coals (TDCs)

Yu Song, Bo Jiang and Yuzhen Han

Fuel, 2018, 219, 279
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Electrochemical Modification on CH4 and H2O Wettability of Qinshui Anthracite Coal: A Combined Experimental and Molecular Dynamics Simulation Study

Xiaoyu Zhang, Jian Cheng, Tianhe Kang, Xianxian Zhou and Liankun Zhang

ACS Omega, 2021, 6, 24147
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Influence of clay mineral changes on the methane adsorption characteristics of anthracite coal under acidification

Shuangxia Yi, Mei Yuan, Bobo Li, Mingyue Yuan, Heng Zhang and Hongjin Yang

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Interaction mechanism of supercritical CO2 with shales and a new quantitative storage capacity evaluation method

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Energy, 2023, 264, 126424
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Molecular simulation of CH4 adsorption characteristics in bituminous coal after different functional group fractures

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Energy, 2023, 282, 128967
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