Chemical structure effects on coal pyrolyzates and reactions by using large-scale reactive molecular dynamics

Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics

(2021) Mo Zheng et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion

(2021) Xiaoxia Li et al.   ENERGY & FUELS

Capturing the dynamic profiles of products in Hailaer brown coal pyrolysis with reactive molecular simulations and experiments

(2020) Mo Zheng et al.   FUEL

Construction of a multi-component molecular model of Fugu coal for ReaxFF-MD pyrolysis simulation

(2019) Mingjie Gao et al.   ENERGY & FUELS

Reactive force field molecular dynamics (ReaxFF MD) simulation of coal oxy-fuel combustion

(2019) Yu Qiu et al.   POWDER TECHNOLOGY

Reaction Mechanisms in Pyrolysis of Hardwood, Softwood, and Kraft Lignin Revealed by ReaxFF MD Simulations

(2019) Tingting Zhang et al.   ENERGY & FUELS

Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation

(2019) Mo Zheng et al.   FUEL

ReaxFF-based molecular dynamics simulation of the initial pyrolysis mechanism of lignite

(2019) Fang Xu et al.   FUEL PROCESSING TECHNOLOGY

Coupling coal pyrolysis with char gasification in a multi-stage fluidized bed to co-produce high-quality tar and syngas

(2018) Zhaohui Chen et al.   APPLIED ENERGY

Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics

(2018) Mingjie Gao et al.   FUEL PROCESSING TECHNOLOGY

Effect of calcium on the secondary reactions of tar from Zhundong coal pyrolysis: A molecular dynamics simulation using ReaxFF

(2018) Dikun Hong et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics

(2017) Mo Zheng et al.   ENERGY & FUELS

Initial Reactivity of Linkages and Monomer Rings in Lignin Pyrolysis Revealed by ReaxFF Molecular Dynamics

(2017) Tingting Zhang et al.   LANGMUIR

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

(2017) Mo Zheng et al.   MOLECULAR SIMULATION

Variation of the coal chemical structure and determination of the char molecular size at the early stage of rapid pyrolysis

(2016) Tongmin Cui et al.   APPLIED ENERGY

Relevance of carbon structure to formation of tar and liquid alkane during coal pyrolysis

(2016) Peng Liu et al.   APPLIED ENERGY

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

(2016) Tingting Zhang et al.   ENERGY & FUELS

Examination of structural models and bonding characteristics of coals

(2016) Bin Zhou 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

New kinetic model of coal tar hydrogenation process via carbon number component approach

(2015) Fei Dai et al.   APPLIED ENERGY

Reaction of volatiles – A crucial step in pyrolysis of coals

(2015) Zhenyu Liu et al.   FUEL

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

(2015) Bo Chen et al.   FUEL

ReaxFF simulations of hydrothermal treatment of lignite and its impact on chemical structures

(2015) Guang-Yue Li et al.   FUEL

Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF

(2014) Sanjukta Bhoi et al.   FUEL

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

(2014) Jin-Hui Zhan et al.   FUEL

Pyrolysis of coal in TGA: Extent of volatile condensation in crucible

(2014) Lei Shi et al.   FUEL PROCESSING TECHNOLOGY

Thermogravimetric Dynamics and FTIR Analysis on Oxidation Properties of Low-Rank Coal at Low and Moderate Temperatures

(2014) Weiqing Zhang et al.   International Journal of Coal Preparation and Utilization

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

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

(2014) Xiaoxia Li et al.   MOLECULAR SIMULATION

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

(2013) Mo Zheng et al.   ENERGY & FUELS

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

Pyrolysis behavior and bonding information of coal — A TGA study

(2012) Lei Shi et al.   FUEL PROCESSING TECHNOLOGY

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

Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field

(2011) Michael F. Russo et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

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

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

(2008) Elodie Salmon et al.   ORGANIC GEOCHEMISTRY