About: Replica Exchange for Reactive Monte Carlo Simulations

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: Replica Exchange for Reactive Monte Carlo Simulations Goto Sponge NotDistinct Permalink

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

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A new application of the replica exchange technique is demonstrated for use in reactive Monte Carlo simulations. The technique allows the system to traverse barriers in the free energy landscape through configuration swaps of higher temperature replicas, replicas with scaled potential energy parameters, or replicas existing at modified values of the reaction driving force (free energy of reaction). Acceptance rules are derived for the swap moves among the replicas, and the application of the replica exchange method is shown to be straightforward. We find large increases in efficiency when performing simulations at computationally challenging conditions, such as high densities, particularly when a preconverged configuration reservoir is incorporated. It is possible to extend this replica exchange approach to systems involving multiple simultaneous reactions and to systems with more complex multisite reacting species. A new application of the replica exchange technique is demonstrated for use in reactive Monte Carlo simulations. The technique allows the system to traverse barriers in the free energy landscape through configuration swaps of higher temperature replicas, replicas with scaled potential energy parameters, or replicas existing at modified values of the reaction driving force (free energy of reaction). Acceptance rules are derived for the swap moves among the replicas, and the application of the replica exchange method is shown to be straightforward. We find large increases in efficiency when performing simulations at computationally challenging conditions, such as high densities, particularly when a preconverged configuration reservoir is incorporated. It is possible to extend this replica exchange approach to systems involving multiple simultaneous reactions and to systems with more complex multisite reacting species. (en)
Title	Replica Exchange for Reactive Monte Carlo Simulations Replica Exchange for Reactive Monte Carlo Simulations (en)
skos:prefLabel	Replica Exchange for Reactive Monte Carlo Simulations Replica Exchange for Reactive Monte Carlo Simulations (en)
skos:notation	RIV/67985858:_____/07:00339126!RIV10-AV0-67985858
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	43
http://linked.open...vai/riv/dodaniDat	2010
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	447407
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/07:00339126
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	monte carlo; simulation; reactive system (en)
http://linked.open.../riv/klicoveSlovo	monte carlo simulation reactive system
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4C92386A47B9]
http://linked.open...i/riv/nazevZdroje	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...v/svazekPeriodika	111
http://linked.open...iv/tvurceVysledku	Lísal, Martin Brennan, J. K. Turner, C. H.
http://linked.open...ain/vavai/riv/wos	000250559900027
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	10 (xsd:int)

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 67 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software