Initiation mechanisms and kinetics of the combustion of cyclopentane and cyclopentene from ReaxFF molecular dynamics

Recent developments in the general atomic and molecular electronic structure system

(2020) Giuseppe M. J. Barca et al.   JOURNAL OF CHEMICAL PHYSICS

An experimental and kinetic modeling study of cyclopentane and dimethyl ether blends

(2020) Nitin Lokachari et al.   COMBUSTION AND FLAME

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

(2019) Muye Feng et al.   FUEL

Assessing the Molecular Basis of the Fuel Octane Scale: A Detailed Investigation on the Rate Controlling Steps of the Autoignition of Heptane and Isooctane

(2018) João G. S. Monteiro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Combustion Mechanisms and Kinetics of Fuel Additives: A ReaxFF Molecular Simulation

(2018) Zhuojun Chen et al.   ENERGY & FUELS

ReaxFF molecular dynamics simulation of pyrolysis and combustion of pyridine

(2017) Jia Liu et al.   FUEL PROCESSING TECHNOLOGY

ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions

(2017) Chowdhury Ashraf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Compositional effects on the ignition of FACE gasolines

(2016) S. Mani Sarathy et al.   COMBUSTION AND FLAME

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

(2016) Mo Zheng et al.   FUEL

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

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

A ReaxFF Molecular Dynamics Study of the Pyrolysis Mechanism of Oleic-type Triglycerides

(2015) Ying Zhang et al.   ENERGY & FUELS

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

The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study

(2014) Zhenghua He et al.   FUEL

Kinetics Study of the Reaction of OH Radicals with C5–C8 Cycloalkanes at 240–340 K using the Relative Rate/Discharge Flow/Mass Spectrometry Technique

(2013) Sumitpal Singh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics

(2012) Charles J. Mueller et al.   ENERGY & FUELS

Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent progress in the development of diesel surrogate fuels

(2010) William J. Pitz et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Recent Applications of Synchrotron VUV Photoionization Mass Spectrometry: Insight into Combustion Chemistry

(2009) Yuyang Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

(2009) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Shock tube measurements of high temperature rate constants for OH with cycloalkanes and methylcycloalkanes

(2008) R. Sivaramakrishnan et al.   COMBUSTION AND FLAME

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

The temperature-dependence of elementary reaction rates: beyond Arrhenius

(2007) Ian W. M. Smith   CHEMICAL SOCIETY REVIEWS