Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite

Detailed study on self- and multicomponent diffusion of CO 2 -CH 4 gas mixture in coal by molecular simulation

(2017) Haixiang Hu et al.   FUEL

CO 2 adsorption-assisted CH 4 desorption on carbon models of coal surface: A DFT study

(2016) He Xu et al.   APPLIED SURFACE SCIENCE

A study of mechanical properties of multi-layered graphene using modified Nosé–Hoover based molecular dynamics

(2016) Ching-Feng Yu et al.   COMPUTATIONAL MATERIALS SCIENCE

Molecular simulation of CO 2 /CH 4 self- and transport diffusion coefficients in coal

(2016) Yongliang Zhao et al.   FUEL

Impact of fracturing fluid on multi-scale mass transport in coalbed methane reservoirs

(2016) Yili Kang et al.   INTERNATIONAL JOURNAL OF COAL GEOLOGY

Characterization of methane adsorption on overmature Lower Silurian–Upper Ordovician shales in Sichuan Basin, southwest China: Experimental results and geological implications

(2016) Hui Tian et al.   INTERNATIONAL JOURNAL OF COAL GEOLOGY

Modeling anisotropic permeability of coal and its effects on CO 2 sequestration and enhanced coalbed methane recovery

(2015) H. An et al.   INTERNATIONAL JOURNAL OF COAL GEOLOGY

Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis

(2015) Wu Li et al.   JOURNAL OF MOLECULAR MODELING

Structural Characteristics of Coal Vitrinite during Pyrolysis

(2014) Wu Li et al.   ENERGY & FUELS

Hydrocarbon Generation Characteristics and Kinetic Analysis of Vitrinite of Various Coal Ranks During Thermal Cracking in Two Thermal Simulation Systems

(2014) W. Li et al.   Energy Sources Part A-Recovery Utilization and Environmental Effects

Molecular simulation of the CH4/CO2/H2O adsorption onto the molecular structure of coal

(2014) JianHua Xiang et al.   Science China-Earth Sciences

Adsorption of CH4 on nitrogen- and boron-containing carbon models of coal predicted by density-functional theory

(2013) Xiao-Qiang Liu et al.   APPLIED SURFACE SCIENCE

Effect of the surface oxygen groups on methane adsorption on coals

(2012) Shixiong Hao et al.   APPLIED SURFACE SCIENCE

A DFT study of methane activation on graphite surfaces with vacancy defects

(2012) Fengsi Liu et al.   Journal of Natural Gas Chemistry

Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3)

(2012) Nian-Xiang Qiu et al.   Computational and Theoretical Chemistry

CBM and CO2-ECBM related sorption processes in coal: A review

(2011) Andreas Busch et al.   INTERNATIONAL JOURNAL OF COAL GEOLOGY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ReaxFF Grand Canonical Monte Carlo simulation of adsorption and dissociation of oxygen on platinum (111)

(2011) Paolo Valentini et al.   SURFACE SCIENCE

Methane adsorption on graphene from first principles including dispersion interaction

(2011) C. Thierfelder et al.   SURFACE SCIENCE

Theoretical Studies of the NO Effect on the Mercury Adsorption Capacity of a Carbonaceous Surface

(2010) Jing Liu et al.   ENERGY & FUELS

CO2Adsorption on Carbon Models of Organic Constituents of Gas Shale and Coal

(2010) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Adsorption of N2, CH4, CO and CO2 gases in single walled carbon nanotubes: A combined experimental and Monte Carlo molecular simulation study

(2010) George P. Lithoxoos et al.   JOURNAL OF SUPERCRITICAL FLUIDS

DFT/CC investigation of physical adsorption on a graphite (0001) surface

(2010) Miroslav Rubeš et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Comparison Study of Carbon Dioxide Adsorption on Polydimethylsiloxane, Silica Gel, and Illinois No. 6 Coal Using in Situ Infrared Spectroscopy

(2009) A. L. Goodman   ENERGY & FUELS

Molecular Exchange of CH4and CO2in Coal: Enhanced Coalbed Methane on a Nanoscale†

(2009) Tim J. Tambach et al.   ENERGY & FUELS

Hydrogen sulphide removal from biogas by zeolite adsorptionPart I. GCMC molecular simulations

(2008) P COSOLI et al.   CHEMICAL ENGINEERING JOURNAL

The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections

(2007) Jonathan P. McNamara et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS