Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis

Preliminary understanding of initial reaction process for subbituminous coal pyrolysis with molecular dynamics simulation

(2014) Jin-Hui Zhan et al.   FUEL

ReaxFF molecular dynamics simulations of the initial pyrolysis mechanism of unsaturated triglyceride

(2014) Zhiqiang Zhang et al.   JOURNAL OF MOLECULAR MODELING

Revealing chemical reactions of coal pyrolysis with GPU-enabled ReaxFF molecular dynamics and cheminformatics analysis

(2014) Xiaoxia Li et al.   MOLECULAR SIMULATION

Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics

(2013) Mo Zheng et al.   ENERGY & FUELS

Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis

(2013) Mo Zheng et al.   ENERGY & FUELS

Characteristics of Chars from Low-Temperature Pyrolysis of Lignite

(2013) Fanrui Meng et al.   ENERGY & FUELS

The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study

(2013) Jinli Zhang et al.   FUEL

Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model

(2013) Bo Chen et al.   FUEL

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics

(2013) Mo Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Hydrocarbon generation from coal, extracted coal and bitumen rich coal in confined pyrolysis experiments

(2013) Erting Li et al.   ORGANIC GEOCHEMISTRY

ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures

(2013) Zhiqiang Zhang et al.   RSC Advances

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Lignite Depolymerization in Supercritical Methanol with Lignite-Related Model Compounds

(2012) Bo Chen et al.   ENERGY & FUELS

A molecular model for Illinois No. 6 Argonne Premium coal: Moving toward capturing the continuum structure

(2012) Fidel Castro-Marcano et al.   FUEL

Research on the structural characteristics of vitrinite in different coal ranks

(2012) Wu Li et al.   FUEL

Influences of chemical structure and physical properties of coal macerals on coal liquefaction by quantum chemistry calculation

(2012) Jie Feng et al.   FUEL PROCESSING TECHNOLOGY

The decomposition of aromatic hydrocarbons during coal pyrolysis in hydrogen plasma: A density functional theory study

(2012) Xiaoyuan Huang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Experimental and computational studies on the average molecular structure of Chinese Huadian oil shale kerogen

(2012) Xin Ru et al.   JOURNAL OF MOLECULAR STRUCTURE

Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures

(2012) Guochao Yan et al.   MOLECULAR PHYSICS

Artificial bacterial degradation and hydrous pyrolysis of suberin: Implications for hydrocarbon generation of suberinite

(2012) Suping Yao et al.   ORGANIC GEOCHEMISTRY

The effects of pyrobitumen on oil cracking in confined pyrolysis experiments

(2012) Changchun Pan et al.   ORGANIC GEOCHEMISTRY

Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

(2011) Fidel Castro-Marcano et al.   COMBUSTION AND FLAME

The molecular representations of coal – A review

(2011) Jonathan P. Mathews et al.   FUEL

A theoretical study on the hydrolysis mechanism of carbon disulfide

(2011) Lixia Ling et al.   JOURNAL OF MOLECULAR MODELING

Quantum chemical investigation of the thermal pyrolysis reactions of the carboxylic group in a brown coal model

(2011) Shengyu Liu et al.   JOURNAL OF MOLECULAR MODELING

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

(2010) Quan-De Wang et al.   COMBUSTION AND FLAME

Characterization of gases and solid residues from closed system pyrolysis of peat and coals at two heating rates

(2010) Yi Duan et al.   FUEL

Density functional theory study on the pyrolysis mechanism of thiophene in coal

(2009) Li-Xia Ling et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

(2009) Elodie Salmon et al.   ORGANIC GEOCHEMISTRY

Early maturation processes in coal. Part 1: Pyrolysis mass balance and structural evolution of coalified wood from the Morwell Brown Coal seam

(2009) Elodie Salmon et al.   ORGANIC GEOCHEMISTRY

Improved Low-Volatile Bituminous Coal Representation: Incorporating the Molecular-Weight Distribution

(2008) Marielle R. Narkiewicz et al.   ENERGY & FUELS

Guest Editorial

(2008) M. Meunier   MOLECULAR SIMULATION