Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study

Effect of CO2 and H2O on char structure and its reactivity

(2020) Juncheng Ouyang et al.   ENERGY & FUELS

Reactive and electron force field molecular dynamics simulations of electric field assisted ethanol oxidation reactions

(2020) Xi Zhuo Jiang et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene

(2020) Dikun Hong et al.   ENERGY

Principal mode of Syndecan‐4 mechanotransduction for the endothelial glycocalyx is a scissor‐like dimer motion

(2019) Xi Zhuo Jiang et al.   Acta Physiologica

The characteristics and mechanism of NO formation during pyridine oxidation in O2/N2 and O2/CO2 atmospheres

(2019) Jianghui Luo et al.   ENERGY

Theoretical Investigation of the Formation Mechanism of NH3 and HCN during Pyrrole Pyrolysis: The Effect of H2O

(2018) Ji Liu et al.   MOLECULES

Study of mechanisms for electric field effects on ethanol oxidation via reactive force field molecular dynamics

(2018) Xi Zhuo Jiang et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Ethanol oxidation with high water content: A reactive molecular dynamics simulation study

(2018) Muye Feng et al.   FUEL

Effect of the Moisture Content in Coal on the Pyrolysis Behavior in an Indirectly Heated Fixed-Bed Reactor with Internals

(2017) Erfeng Hu et al.   ENERGY & FUELS

ReaxFF molecular dynamics simulation of pyrolysis and combustion of pyridine

(2017) Jia Liu et al.   FUEL PROCESSING TECHNOLOGY

Chemical Effect of H2O on CH4 Oxidation during Combustion in O2/H2O Environments

(2016) Dikun Hong et al.   ENERGY & FUELS

Pyridine and pyrrole oxidation under oxy-fuel conditions

(2016) Chang’an Wang et al.   Energy Sources Part A-Recovery Utilization and Environmental Effects

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

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

(2015) Bo Chen et al.   FUEL

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

(2015) Malte Döntgen et al.   Journal of Chemical Theory and Computation

Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis

(2015) Wu Li et al.   JOURNAL OF MOLECULAR MODELING

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

(2014) Sanjukta Bhoi et al.   FUEL

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

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

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

(2011) Si-ping Han et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Control of NO emission during coal reburning

(2009) Tao Luan et al.   APPLIED ENERGY

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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