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

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

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

(2013) Jinli Zhang et al.   FUEL

Hexadecane mechanisms: Comparison of hand-generated and automatically generated with pathways

(2013) Ismail E. Mersin 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

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

(2012) Fidel Castro-Marcano et al.   FUEL

ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures

(2012) Xue-Min Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

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

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

Molecular dynamic simulation of coal–solvent interactions in Permian-aged South African coals

(2010) Daniel Van Niekerk et al.   FUEL PROCESSING TECHNOLOGY

The utility of coal molecular models

(2010) Jonathan P. Mathews et al.   FUEL PROCESSING TECHNOLOGY

GPU-accelerated molecular modeling coming of age

(2010) John E. Stone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

DFT study on the sulfur migration during benzenethiol pyrolysis in coal

(2010) 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

A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane

(2008) Charles K. Westbrook et al.   COMBUSTION AND FLAME

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

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

High-Level Computer Molecular Modeling for Low-Rank Coal Containing Metal Complexes and Iron-Catalyzed Steam Gasification

(2008) G. Domazetis et al.   ENERGY & FUELS

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers

(2008) Aiichiro Nakano et al.   INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

(2008) M. L. Klein et al.   SCIENCE

A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

(2007) Ken-ichi Nomura et al.   COMPUTER PHYSICS COMMUNICATIONS