Dissipative Particle Dynamics with Reactions: Application to RDX Decomposition.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F19%3A00508669" target="_blank" >RIV/67985858:_____/19:00508669 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/19:43894779

Result on the web

<a href="http://hdl.handle.net/11104/0299814" target="_blank" >http://hdl.handle.net/11104/0299814</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.5117904" target="_blank" >10.1063/1.5117904</a>

Result language

angličtina

Original language name

Dissipative Particle Dynamics with Reactions: Application to RDX Decomposition.

Original language description

We present a general, flexible framework for a constant-energy variant of the dissipative particle dynamics method that allows chemical reactions (DPD-RX). In our DPD-RX approach, reaction progress variables are assigned to each particle that monitor the time evolution of an extent-of-reaction associated with the prescribed reaction mechanisms and kinetics assumed to occur within the particle, where chemistry can be modeled using complex or reduced reaction mechanisms. We demonstrate our DPD-RX method by considering thermally initiated unimolecular decomposition of the energetic material, cyclotrimethylene trinitramine (RDX), into a molecular gas mixture. Studies are performed to demonstrate the effect of a spatially averaged particle internal temperature and a local reaction volume term in the chemical kinetics expressions, where both provide implicit mechanisms for capturing condensed phase reactivity. We also present an analysis of the expansion of the product gas mixture during decomposition. Finally, a discussion of other potential applications and extensions of the DPD-RX method is given.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

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

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Volume of the periodical

151

Issue of the periodical within the volume

11

Country of publishing house

US - UNITED STATES

Number of pages

16

Pages from-to

114112

UT code for WoS article

000487317400003

EID of the result in the Scopus database

2-s2.0-85072542825