Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

An experimental and kinetic modeling study of n -dodecane pyrolysis and oxidation

(2016) Sayak Banerjee et al.   COMBUSTION AND FLAME

New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations

(2016) Kelly L. Fleming et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The parallel replica dynamics method – Coming of age

(2015) Danny Perez et al.   COMPUTATIONAL MATERIALS SCIENCE

Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds

(2015) Kristof M. Bal et al.   Journal of Chemical Theory and Computation

Review of high efficiency and clean reactivity controlled compression ignition (RCCI) combustion in internal combustion engines

(2015) Rolf D. Reitz et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

On the time scale associated with Monte Carlo simulations

(2014) Kristof M. Bal et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale Reactive Molecular Dynamics Simulation and Kinetic Modeling of High-Temperature Pyrolysis of the Gloeocapsomorphaprisca Microfossils

(2014) Chenyu Zou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

(2014) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics

(2013) Mo Zheng et al.   ENERGY & FUELS

A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature

(2013) Junxia Ding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations

(2013) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds

(2013) Kaushik L. Joshi et al.   Journal of Physical Chemistry Letters

Using collective variables to drive molecular dynamics simulations

(2013) Giacomo Fiorin et al.   MOLECULAR PHYSICS

Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW B

From Metadynamics to Dynamics

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW LETTERS

Conceptual models for partially premixed low-temperature diesel combustion

(2013) Mark P.B. Musculus et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Towards cleaner combustion engines through groundbreaking detailed chemical kinetic models

(2011) Frédérique Battin-Leclerc et al.   CHEMICAL SOCIETY REVIEWS

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

Progress in detailed kinetic modeling of the combustion of oxygenated components of biofuels

(2011) Luc Sy Tran et al.   ENERGY

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Biofuel Combustion Chemistry: From Ethanol to Biodiesel

(2010) Katharina Kohse-Höinghaus et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

(2010) Quan-De Wang et al.   COMBUSTION AND FLAME

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

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

Progress and recent trends in homogeneous charge compression ignition (HCCI) engines

(2009) Mingfa Yao et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

A comprehensive detailed chemical kinetic reaction mechanism for combustion of n-alkane hydrocarbons from n-octane to n-hexadecane

(2008) Charles K. Westbrook 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

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