Dynamic migration mechanism of organic oxygen in Fugu coal pyrolysis by large-scale ReaxFF molecular dynamics

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

(2019) Mingjie Gao et al.   ENERGY & FUELS

Effect of volatiles’ reaction on composition of tars derived from pyrolysis of a lignite and a bituminous coal

(2019) Qiaoqiao Zhou et al.   FUEL

Molecular Dynamic Study of a Pyrolysis Process of a Coal Particle in Different Environments

(2019) Hanqing Li et al.   JOURNAL OF ENERGY RESOURCES TECHNOLOGY-TRANSACTIONS OF THE ASME

Study of non-isothermal pyrolysis mechanism of lignite using ReaxFF molecular dynamics simulations

(2019) Fang Xu et al.   FUEL

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

(2019) Fang Xu et al.   FUEL PROCESSING TECHNOLOGY

Investigation of N behavior during coal pyrolysis and oxidation using ReaxFF molecular dynamics

(2018) Mo Zheng et al.   FUEL

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

(2018) Mingjie Gao et al.   FUEL PROCESSING TECHNOLOGY

Effect of cooling rate on the reaction of volatiles from low-rank coal pyrolysis: Molecular dynamics simulations using ReaxFF

(2018) Dikun Hong 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

The oxygen evolution during pyrolysis of HunlunBuir lignite under different heating modes

(2017) Cui-ping Ye et al.   FUEL

Evolution mechanism of oxygen functional groups during pyrolysis of Datong coal

(2017) Xin Cui et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

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

(2017) Mo Zheng et al.   MOLECULAR SIMULATION

Organic oxygen transformation during pyrolysis of Baiyinhua lignite

(2016) Xiao-Bo Feng et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Analysis of Tars Produced in Pyrolysis of Four Coals under Various Conditions in a Viewpoint of Radicals

(2015) Wenjing He et al.   ENERGY & FUELS

Reaction of volatiles – A crucial step in pyrolysis of coals

(2015) Zhenyu Liu et al.   FUEL

Impacts of Inherent O-Containing Functional Groups on the Surface Properties of Shengli Lignite

(2014) Yonggang Wang et al.   ENERGY & FUELS

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

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

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

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

First-principles and classical molecular dynamics simulation of shocked polymers

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