About: Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In this work, we present an application of the reaction ensemble Monte Carlo (RxMC) method for predicting solid-state structural transitions, namely, conformational polymorphism. We demonstrate the method on nitromethane (NM), whose behavior has been studied extensively. There are many morphologies of crystalline NM created by the rotation of the methyl group about the C-N bond. In applying the RxMC method to the phase transition behavior of crystalline NM, we treat the rotation of the methyl group as a conformational isomerization reaction. Investigations of such systems using the RxMC method allow for the identification of the key components of the mechanisms through the decoupling of the molecular degrees of freedom. In this work, we also introduce an algorithm within the RxMC framework that ensures the number of accepted reactions is equivalent for each reaction type. In this work, we present an application of the reaction ensemble Monte Carlo (RxMC) method for predicting solid-state structural transitions, namely, conformational polymorphism. We demonstrate the method on nitromethane (NM), whose behavior has been studied extensively. There are many morphologies of crystalline NM created by the rotation of the methyl group about the C-N bond. In applying the RxMC method to the phase transition behavior of crystalline NM, we treat the rotation of the methyl group as a conformational isomerization reaction. Investigations of such systems using the RxMC method allow for the identification of the key components of the mechanisms through the decoupling of the molecular degrees of freedom. In this work, we also introduce an algorithm within the RxMC framework that ensures the number of accepted reactions is equivalent for each reaction type. (en) Článek se zabývá aplikací Monte Carlo metody v reakčním souboru na predikci polymorfního fázového chování krystalického nitrometanu. (cs)
Title	Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo (en) Simulace polymorfního fázového chování užitím Monte Carlo metody v reakčním souboru (cs)
skos:prefLabel	Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo Simulating Polymorphic Phase Behavior Using Reaction Ensemble Monte Carlo (en) Simulace polymorfního fázového chování užitím Monte Carlo metody v reakčním souboru (cs)
skos:notation	RIV/44555601:13440/07:00003803!RIV08-AV0-13440___
http://linked.open.../vavai/riv/strany	365-373
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), P(1ET400720507), P(GA203/05/0725), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	111
http://linked.open...vai/riv/dodaniDat	2008
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	Univerzita Jana Evangelisty Purkyně v Ústí nad Labem / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	449899
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/07:00003803
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Conformational Polymorphism; Crystalline Nitromethane; Reaction Ensemble Monte Carlo (en)
http://linked.open.../riv/klicoveSlovo	Conformational Polymorphism Crystalline Nitromethane Reaction Ensemble Monte Carlo
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[316DD02DFE9A]
http://linked.open...i/riv/nazevZdroje	The journal of physical chemistry C
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Applicationof advanced simulation methods for studying the structure, physico-chemical properties, and preparationof composites and nanomaterials Molecular simulations at extreme experimental conditions: Application of advanced methods to geochemistry Molecular-level simulations of chemically-reacting fluids in nanoporous materials
http://linked.open...UplatneniVysledku	2007
http://linked.open...iv/tvurceVysledku	Lísal, Martin Brennan, J. K. Rice, B. M.
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	1932-7447
number of pages	14 (xsd:int)
http://localhost/t...ganizacniJednotka	13440

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