Related references
Note: Only part of the references are listed.Molecular characterization of carbon dioxide, methane, and water adsorption in micropore space of kerogen matrix
Leebyn Chong et al.
FUEL (2021)
An insight into quartz mineral interactions with kerogen in Green River oil shale
H. M. Nasrullah Faisal et al.
INTERNATIONAL JOURNAL OF COAL GEOLOGY (2021)
Modeling the Behavior of Organic Kerogen in the Proximity of Calcite Mineral by Molecular Dynamics Simulations
H. M. Nasrullah Faisal et al.
ENERGY & FUELS (2020)
Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose
Lea Atmani et al.
ENERGY & FUELS (2020)
Slip length of methane flow under shale reservoir conditions: Effect of pore size and pressure
Yiling Nan et al.
FUEL (2020)
Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration
Pierre-Louis Valdenaire et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Molecular dynamics of methane flow behavior through realistic organic nanopores under geologic shale condition: Pore size and kerogen types
Zheng Sun et al.
CHEMICAL ENGINEERING JOURNAL (2020)
Studies of the storage and transport of water and oil in organic-rich shale using vacuum imbibition method
Shaojie Zhang et al.
FUEL (2020)
Oil shale pyrolysis in a moving bed with internals enhanced by rapid preheating in a heated drop tube
Zhaohui Chen et al.
ENERGY CONVERSION AND MANAGEMENT (2020)
Hydrocarbon Diffusion in Mesoporous Carbon Materials: Implications for Unconventional Gas Recovery
Yann Magnin et al.
ACS APPLIED NANO MATERIALS (2020)
The Convergence of Markov Chain Monte Carlo Methods: From the Metropolis Method to Hamiltonian Monte Carlo
Michael Betancourt
ANNALEN DER PHYSIK (2019)
Exnovating for a renewable energy transition
Debra J. Davidson
NATURE ENERGY (2019)
Effects of Moisture and Salinity on Methane Adsorption in Kerogen: A Molecular Simulation Study
Juan Zhou et al.
ENERGY & FUELS (2019)
Effect of Microstructural Flexibility on Methane Flow in Kerogen Matrix by Molecular Dynamics Simulations
Tianhao Wu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Methane Diffusion in a Flexible Kerogen Matrix
Amael Obliger et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Theoretical Study of Structural and Spatial Properties of Kerogen
Qing Wang et al.
ENERGY & FUELS (2019)
Investigation of Behavior of Sulfur in Oil Fractions During Oil Shale Pyrolysis
Shuo Pan et al.
ENERGY & FUELS (2019)
Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations
Zhijun Zhang et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)
Deformation and Swelling of Kerogen Matrix in Light Hydrocarbons and Carbon Dioxide
Stephane Tesson et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Molecular Investigation of CO2/CH4 Competitive Adsorption and Confinement in Realistic Shale Kerogen
Wenning Zhou et al.
NANOMATERIALS (2019)
Evolution of gas and shale oil during oil shale kerogen pyrolysis based on structural characteristics
Yulong You et al.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS (2019)
A Simple Molecular Kerogen Pore-Network Model for Transport Simulation in Condensed Phase Digital Source-Rock Physics
Feng Feng et al.
TRANSPORT IN POROUS MEDIA (2019)
The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations
XiaoHe Wang et al.
GLOBAL CHALLENGES (2019)
Effect of organic type and moisture on CO2/CH4 competitive adsorption in kerogen with implications for CO2 sequestration and enhanced CH4 recovery
Liang Huang et al.
APPLIED ENERGY (2018)
Molecular simulation of adsorption behaviors of methane, carbon dioxide and their mixtures on kerogen: Effect of kerogen maturity and moisture content
Liang Huang et al.
FUEL (2018)
Experimental and dynamics simulation studies of the molecular modeling and reactivity of the Yaojie oil shale kerogen
Qing Wang et al.
FUEL (2018)
Molecular simulation of methane adsorption on type II kerogen with the impact of water content
Tianyi Zhao et al.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING (2018)
Impact of Nanoporosity on Hydrocarbon Transport in Shales' Organic Matter
Amael Obliger et al.
NANO LETTERS (2018)
Chemo-mechanical coupling in kerogen gas adsorption/desorption
Tuan Anh Ho et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Molecular investigation of the interactions of carbon dioxide and methane with kerogen: Application in enhanced shale gas recovery
Manas Pathak et al.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING (2018)
Performance characteristics of asphalt materials based on molecular dynamics simulation - A review
Zixuan Chen et al.
CONSTRUCTION AND BUILDING MATERIALS (2018)
Methane Adsorption and Self-Diffusion in Shale Kerogen and Slit Nanopores by Molecular Simulations
Stephane Tesson et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Molecular Structure and Electronic Properties of Oil Shale Kerogen: An Experimental and Molecular Modeling Study
Shuo Pan et al.
ENERGY & FUELS (2018)
Nanoscale Two-Phase Flow of Methane and Water in Shale Inorganic Matrix
Bing Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations
Amael Obliger et al.
LANGMUIR (2018)
Molecular simulation of shale gas adsorption onto overmature type II model kerogen with control microporosity
Lukas Michalec et al.
MOLECULAR PHYSICS (2017)
Multi-scale Analysis of Gas Transport Mechanisms in Kerogen
Rui Kou et al.
TRANSPORT IN POROUS MEDIA (2017)
Study on the Adsorption, Diffusion and Permeation Selectivity of Shale Gas in Organics
Zhouhua Wang et al.
ENERGIES (2017)
Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways
Gorakh Pawar et al.
ENERGY & FUELS (2017)
Modeling molecular interactions of sodium montmorillonite clay with 3D kerogen models
Dinesh R. Katti et al.
FUEL (2017)
Mechanism of kerogen pyrolysis in terms of chemical structure transformation
Dengguo Lai et al.
FUEL (2017)
Molecular simulation of adsorption and thermodynamic properties on type II kerogen: Influence of maturity and moisture content
Tianyi Zhao et al.
FUEL (2017)
From cellulose to kerogen: molecular simulation of a geological process
Lea Atmani et al.
CHEMICAL SCIENCE (2017)
Estimation of adsorbed-phase density of methane in realistic overmature kerogen models using molecular simulations for accurate gas in place calculations
Felipe Perez et al.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING (2017)
Evaluation of the macromolecular structure of Huadian oil shale kerogen using molecular modeling
Jianhui Tong et al.
FUEL (2016)
Novel molecular simulation process design of adsorption in realistic shale kerogen spherical pores
Bo Zhou et al.
FUEL (2016)
Primary understanding of non-isothermal pyrolysis behavior for oil shale kerogen using reactive molecular dynamics simulation
Yanan Qian et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2016)
Free Volume Theory of Hydrocarbon Mixture Transport in Nanoporous Materials
Amael Obliger et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Estimation of various chemical bond dissociation enthalpies of large-sized kerogen molecules using DFT methods
Xiao-Hui Guan et al.
MOLECULAR PHYSICS (2016)
Realistic molecular model of kerogen's nanostructure
Colin Bousige et al.
NATURE MATERIALS (2016)
Study of the effect of mineral matters on the thermal decomposition of Jimsar oil shale using TG-MS
Luwei Pan et al.
THERMOCHIMICA ACTA (2016)
Non-equilibrium molecular dynamics simulation of gas flow in organic nanochannels
Mohammad Kazemi et al.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING (2016)
Effect of surface chemistry for CH4/CO2 adsorption in kerogen: A molecular simulation study
Hongguang Sui et al.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING (2016)
The ReaxFF reactive force-field: development, applications and future directions
Thomas P. Senftle et al.
NPJ COMPUTATIONAL MATERIALS (2016)
Nanostructural control of methane release in kerogen and its implications to wellbore production decline
Tuan Anh Ho et al.
SCIENTIFIC REPORTS (2016)
A Simple Kinetic Model of Oil Generation, Vaporization, Coking, and Cracking
Alan K. Burnham
ENERGY & FUELS (2015)
Initial Pyrolysis Mechanism of Oil Shale Kerogen with Reactive Molecular Dynamics Simulation
Xiaoping Liu et al.
ENERGY & FUELS (2015)
Three-Dimensional Structure of a Huadian Oil Shale Kerogen Model: An Experimental and Theoretical Study
Xiao-Hui Guan et al.
ENERGY & FUELS (2015)
Quantitative effects of the shale oil revolution
Cristiana Belu Manescu et al.
ENERGY POLICY (2015)
Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics
Colin Bousige et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Transport of Multicomponent Hydrocarbon Mixtures in Shale Organic Matter by Molecular Simulations
Julien Collell et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Characterizing the pore structure in the Silurian and Permian shales of the Sichuan Basin, China
Taotao Cao et al.
MARINE AND PETROLEUM GEOLOGY (2015)
Subcontinuum mass transport of condensed hydrocarbons in nanoporous media
Kerstin Falk et al.
NATURE COMMUNICATIONS (2015)
Shale gas reservoir treatment by a CO2-based technology
Peng Pei et al.
JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING (2015)
Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity
Philippe Ungerer et al.
ENERGY & FUELS (2015)
Characterization of Macromolecular Structure Elements from a Green River Oil Shale, II. Characterization of Pyrolysis Products by 13C NMR, GC/MS, and FTIR
Thomas H. Fletcher et al.
ENERGY & FUELS (2014)
Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation
Jin-Hui Zhan et al.
FUEL (2014)
Review of oil shale semicoke and its combustion utilization
Xiangxin Han et al.
FUEL (2014)
Molecular interactions of kerogen moieties with Na-montmorillonite: An experimental and modeling study
Dinesh R. Katti et al.
FUEL (2014)
Large-Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High-Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils
Chenyu Zou et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Molecular simulation and modelisation of methane/ethane mixtures adsorption onto a microporous molecular model of kerogen under typical reservoir conditions
Julien Collell et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2014)
Why the Monte Carlo method is so important today
Dirk P. Kroese et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL STATISTICS (2014)
The shale revolution: Global gas and oil markets under transformation
Roberto F. Aguilera et al.
MINERAL ECONOMICS (2014)
New multi-GPU implementation for smoothed particle hydrodynamics on heterogeneous clusters
J. M. Dominguez et al.
COMPUTER PHYSICS COMMUNICATIONS (2013)
Pore structure characterization of North American shale gas reservoirs using USANS/SANS, gas adsorption, and mercury intrusion
C. R. Clarkson et al.
FUEL (2013)
Forecasting long-term gas production from shale
Luis Cueto-Felgueroso et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)
Molecular simulation as a tool for studying lignin
Amandeep K. Sangha et al.
ENVIRONMENTAL PROGRESS & SUSTAINABLE ENERGY (2012)
Effect of oil shale retorting temperature on shale oil yield and properties
Jeong Geol Na et al.
FUEL (2012)
Experimental and computational studies on the average molecular structure of Chinese Huadian oil shale kerogen
Xin Ru et al.
JOURNAL OF MOLECULAR STRUCTURE (2012)
Ab Initio Dynamics of Cellulose Pyrolysis: Nascent Decomposition Pathways at 327 and 600 °C
Vishal Agarwal et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Effect of organic-matter type and thermal maturity on methane adsorption in shale-gas systems
Tongwei Zhang et al.
ORGANIC GEOCHEMISTRY (2012)
An in situ FTIR step-scan photoacoustic investigation of kerogen and minerals in oil shale
Kristin N. Alstadt et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)
Shale gas reservoir characterisation: A typical case in the southern Sichuan Basin of China
Shangbin Chen et al.
ENERGY (2011)
Evaluation of Structural Characteristics of Huadian Oil Shale Kerogen Using Direct Techniques (Solid-State 13C NMR, XPS, FT-IR, and XRD)
Jianhui Tong et al.
ENERGY & FUELS (2011)
How Fast-Folding Proteins Fold
Kresten Lindorff-Larsen et al.
SCIENCE (2011)
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
Jonathan E. Mueller et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Natural Gas From Shale Bursts Onto the Scene
Richard A. Kerr
SCIENCE (2010)
From Discovery to Data: What Must Happen for Molecular Simulation to Become a Mainstream Chemical Engineering Tool
Edward J. Maginn
AICHE JOURNAL (2009)
Recent advances in large-scale atomistic and coarse-grained molecular dynamics simulation of clay minerals
James L. Suter et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
A decentralized parallel implementation for parallel tempering algorithm
Yaohang Li et al.
PARALLEL COMPUTING (2009)
GPU computing
John D. Owens et al.
PROCEEDINGS OF THE IEEE (2008)
GPU accelerated molecular dynamics simulation of thermal conductivities
Juekuan Yang et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2007)
Kerogen origin, evolution and structure
M. Vandenbroucke et al.
ORGANIC GEOCHEMISTRY (2007)
Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons
Karen Hemelsoet et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method
Surendra K. Jain et al.
LANGMUIR (2006)
Parallel tempering: Theory, applications, and new perspectives
DJ Earl et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Speed-up of Monte Carlo simulations by sampling of rejected states
D Frenkel
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Energy resources and global development
J Chow et al.
SCIENCE (2003)
Molecular dynamics of biological macromolecules: A brief history and perspective
M Karplus
BIOPOLYMERS (2003)
Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo
G Opletal et al.
MOLECULAR SIMULATION (2002)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Share Paper
