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Shock Simulations of a Single-Site Coarse-Grain RDX Model using the Dissipative Particle Dynamics Method with Reactivity.
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SYSNO ASEP 0507165 Druh ASEP C - Konferenční příspěvek (mezinárodní konf.) Zařazení RIV D - Článek ve sborníku Název Shock Simulations of a Single-Site Coarse-Grain RDX Model using the Dissipative Particle Dynamics Method with Reactivity. Tvůrce(i) Sellers, M.S. (US)
Lísal, Martin (UCHP-M) RID, ORCID, SAI
Schweigert, I. (US)
Larentzos, J.P. (US)
Brennan, J.K. (US)Číslo článku 040008 Zdroj.dok. AIP Conference Proceedings, 1793. - MELVILLE : AIP Publishing, 2017 - ISSN 0094-243X - ISBN 978-0-7354-1457-0 Poč.str. 6 s. Forma vydání Tištěná - P Akce Biennial American-Physical-Society (APS) Conference on Shock Compression of Condensed Matter (SCCM) /19./ Datum konání 14.06.2015 - 19.06.2015 Místo konání Tampa Země US - Spojené státy americké Typ akce WRD Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova DPD-RX method ; description ; decomposition mechanism Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA13-02938S GA ČR - Grantová agentura ČR Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000404282600047 EID SCOPUS 85016990096 DOI 10.1063/1.4971502 Anotace In discrete particle simulations, when an atomistic model is coarse-grained, a tradeoff is made: a boost in computational speed for a reduction in accuracy. The Dissipative Particle Dynamics (DPD) methods help to recover lost accuracy of the viscous and thermal properties, while giving back a relatively small amount of computational speed. Since its initial development for polymers, one of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. In 2007, Maillet, Soulard, and Stoltz introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We present an extended and generalized version of the DPD-RX method, and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Demonstration simulations of reacting RDX are performed under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its transition to hot product gases within DPD-RX is presented. Additionally, we discuss several examples of the effect of shock speed and microstructure on the corresponding material chemistry. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2020
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