Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

Result code in 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>
Alternative codes found
RIV/44555601:13440/14:43885875
Result on the web
<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>

Result language
angličtina
Original language name
Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA13-02938S" target="_blank" >GA13-02938S: Tailored self-assembly of polyelectrolyte copolymers with surfactants in aqueous solutions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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