Shock Simulations of a Single-Site Coarse-Grain RDX Model using the Dissipative Particle Dynamics Method with Reactivity.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F17%3A00507165" target="_blank" >RIV/67985858:_____/17:00507165 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4971502" target="_blank" >http://dx.doi.org/10.1063/1.4971502</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4971502" target="_blank" >10.1063/1.4971502</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Shock Simulations of a Single-Site Coarse-Grain RDX Model using the Dissipative Particle Dynamics Method with Reactivity.

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Shock Simulations of a Single-Site Coarse-Grain RDX Model using the Dissipative Particle Dynamics Method with Reactivity.

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA13-02938S" target="_blank" >GA13-02938S: Řízená asociace polyelektrolytových kopolymerů se surfaktanty ve vodných roztocích</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

AIP Conference Proceedings

ISBN

978-0-7354-1457-0

ISSN

0094-243X

e-ISSN

—

Počet stran výsledku

6

Strana od-do

040008

Název nakladatele

AIP Publishing

Místo vydání

MELVILLE

Místo konání akce

Tampa

Datum konání akce

14. 6. 2015

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000404282600047