ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions-Reference-Cited by-同舟云学术

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

Published:2017 Issue:7 Volume:19 Page:5004-5017
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ashraf Chowdhury¹²³⁴^ORCID,Jain Abhishek¹²³⁴,Xuan Yuan¹²³⁴,van Duin Adri C. T.¹²³⁴

Affiliation:

1. Department of Mechanical and Nuclear Engineering

2. The Pennsylvania State University

3. University Park

4. USA

Abstract

This work investigates the ignition front speed of hydrocarbon fuels at atomistic level for the first time using the ReaxFF reactive force field method.

Funder

Air Force Office of Scientific Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP08164A

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