Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F14%3A00431075" target="_blank" >RIV/67985858:_____/14:00431075 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/44555601:13440/14:43885875

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jz500756s" target="_blank" >http://dx.doi.org/10.1021/jz500756s</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jz500756s" target="_blank" >10.1021/jz500756s</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

Popis výsledku v původním jazyce

A suite of computational tools is described for particle-based mesoscale simulations of the nonequilibrium dynamics of energetic solids, including mechanical deformation, phase transitions, and chemical reactivity triggered by shock or thermal loading. The method builds upon our recent advances both in generating coarse-grain models under high strains and in developing a variant of dissipative particle dynamics (DPD) that includes chemical reactions. To describe chemical reactivity, a coarse-grain particle equation-of-state was introduced into the constant-energy DPD variant that rigorously treats complex chemical reactions and the associated chemical energy release. As illustration of these developments, we present simulations of shock compression ofan RDX crystal and its thermal decomposition under high temperatures. We also discuss our current efforts toward a highly scalable domain-decomposition implementation that extends applicability to micrometer-size simulations. With appropr

Název v anglickém jazyce

Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

Popis výsledku anglicky

A suite of computational tools is described for particle-based mesoscale simulations of the nonequilibrium dynamics of energetic solids, including mechanical deformation, phase transitions, and chemical reactivity triggered by shock or thermal loading. The method builds upon our recent advances both in generating coarse-grain models under high strains and in developing a variant of dissipative particle dynamics (DPD) that includes chemical reactions. To describe chemical reactivity, a coarse-grain particle equation-of-state was introduced into the constant-energy DPD variant that rigorously treats complex chemical reactions and the associated chemical energy release. As illustration of these developments, we present simulations of shock compression ofan RDX crystal and its thermal decomposition under high temperatures. We also discuss our current efforts toward a highly scalable domain-decomposition implementation that extends applicability to micrometer-size simulations. With appropr

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

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Svazek periodika

5

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

2144-2149

Kód UT WoS článku

000337870100016

EID výsledku v databázi Scopus

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