Investigation of model scale effects on coal pyrolysis using ReaxFF MD simulation

Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations

(2016) Tingting Zhang et al.   ENERGY & FUELS

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

(2016) Mo Zheng et al.   FUEL

Insights on the combustion and pyrolysis behavior of three different ranks of coals using reactive molecular dynamics simulation

(2016) Sanjukta Bhoi et al.   RSC Advances

Focusing on mesoscales: from the energy-minimization multiscale model to mesoscience

(2016) Jinghai Li et al.   Current Opinion in Chemical Engineering

A ReaxFF molecular dynamics (MD) simulation for the hydrogenation reaction with coal related model compounds

(2015) Bo Chen et al.   FUEL

Coal Pyrolysis in a Laboratory-Scale Two-Stage Reactor: Catalytic Upgrading of Pyrolytic Vapors

(2014) Xiaomin Gong et al.   CHEMICAL ENGINEERING & TECHNOLOGY

Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field

(2014) Fidel Castro-Marcano et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Reaction analysis and visualization of ReaxFF molecular dynamics simulations

(2014) Jian Liu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ReaxFF Study of the Oxidation of Lignin Model Compounds for the Most Common Linkages in Softwood in View of Carbon Fiber Production

(2014) Ariana Beste   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

(2012) Fidel Castro-Marcano et al.   FUEL

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

Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering

(2011) Michael F. Russo et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

The utility of coal molecular models

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

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

First-principles and classical molecular dynamics simulation of shocked polymers

(2010) Thomas R. Mattsson et al.   PHYSICAL REVIEW B

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