@inproceedings{991105c11013471d9dfbd5413e002d50,
title = "Mirrored continuum and molecular scale simulations of the ignition of gamma phase RDX",
abstract = "We describe the ignition of an explosive crystal of gamma-phase RDX due to a thermal hot spot with reactive molecular dynamics (RMD), with first-principles trained, reactive force field based molecular potentials that represents an extremely complex reaction network. The RMD simulation is analyzed by sorting molecular product fragments into high and low molecular weight groups, to represent identifiable components that can be interpreted by a continuum model. A continuum model based on a Gibbs formulation has a single temperature and stress state for the mixture. The continuum simulation that mirrors the atomistic simulation allows us to study the atomistic simulation in the familiar physical chemistry framework and provides an essential, continuum/atomistic link.",
keywords = "Continuum modeling, Reactive molecular dynamics, Thermal explosion",
author = "Stewart, {D. Scott} and Santanu Chaudhuri and Kaushik Joshi and Kibaek Lee",
note = "Copyright: Copyright 2017 Elsevier B.V., All rights reserved.; 19th Biennial American Physical Society Conference on Shock Compression of Condensed Matter, SCCM 2015 ; Conference date: 14-06-2015 Through 19-06-2015",
year = "2017",
month = jan,
day = "13",
doi = "10.1063/1.4971598",
language = "English (US)",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
editor = "Ramon Ravelo and Thomas Sewell and Ricky Chau and Timothy Germann and Oleynik, {Ivan I.} and Suhithi Peiris",
booktitle = "Shock Compression of Condensed Matter - 2015",
}