Understanding mechanisms of pyridine oxidation with ozone addition via reactive force field molecular dynamics simulations

Reactive force field molecular dynamics simulation of pyridine combustion assisted by an electric field

(2022) Zhongze Bai et al.   FUEL

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

ReaxFF Study of Ethanol Oxidation in O2/N2 and O2/CO2 Environments at High Temperatures

(2020) Sarah Arvelos et al.   Journal of Chemical Information and Modeling

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

The effect of ozone addition on combustion: Kinetics and dynamics

(2019) Wenting Sun et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

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

A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts

(2018) Muye Feng et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

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

ReaxFF molecular dynamics simulation of pyrolysis and combustion of pyridine

(2017) Jia Liu et al.   FUEL PROCESSING TECHNOLOGY

Ozone effect on the flammability limit and near-limit combustion of syngas/air flames with N 2 , CO 2 , and H 2 O dilutions

(2016) Yang Zhang et al.   FUEL

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

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

Investigation of formaldehyde enhancement by ozone addition in CH 4 /air premixed flames

(2015) Wubin Weng et al.   COMBUSTION AND FLAME

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

Influence of ozone on the combustion of n-heptane in a HCCI engine

(2012) F. Foucher et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

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