About: Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 of an 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 appropriate parametrization, the method is applicable to other materials whose dynamic response is driven by microstructural heterogeneities. 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 of an 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 appropriate parametrization, the method is applicable to other materials whose dynamic response is driven by microstructural heterogeneities. (en)
Title	Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials (en)
skos:prefLabel	Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials Coarse-Grain model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials (en)
skos:notation	RIV/67985858:_____/14:00431075!RIV15-GA0-67985858
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA13-02938S)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Lísal, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	7664
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/14:00431075
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	dissipative particle dynamics; energy-conservation; molecular-dynamics (en)
http://linked.open.../riv/klicoveSlovo	molecular-dynamics dissipative particle dynamics energy-conservation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[62C5EEF98770]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Řízená asociace polyelektrolytových kopolymerů se surfaktanty ve vodných roztocích
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	5
http://linked.open...iv/tvurceVysledku	Lísal, Martin Brennan, J. K. Izvekov, S. Moore, J. D. Larentzos, J. P. Schweigert, I. V.
http://linked.open...ain/vavai/riv/wos	000337870100016
issn	1948-7185
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jz500756s

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