About: From realistic to primitive models: a primitive model of methanol

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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	An attempt to develop a methodology to construct a primitive model which descends directly from a parent realistic short-range model and reproduces its structural properties has been made. The realistic three-site OPLS model of methanol has been chosen as a test case. The primitive model copies the geometry of the OPLS model and thus pictures the methanol molecule as a hard heteronuclear dumbbell (representing oxygen and carbon atoms) with one embedded hydrogen site. All sites interact as hard spheres with the exception of the oxygen-hydrogen pair which may form a hydrogen bond mimicked by a square-well attraction. To determine parameters of the model two routes have been followed: (i) theoretical, based on an effective sphericalized site-site potential obtained from the parent potential, and (ii) semitheoretical which makes use of the knowledge of the structure of the dense parent .uid. Both sets of parameters provide similar results and reproduce the structure (site-site correlation functions, distr An attempt to develop a methodology to construct a primitive model which descends directly from a parent realistic short-range model and reproduces its structural properties has been made. The realistic three-site OPLS model of methanol has been chosen as a test case. The primitive model copies the geometry of the OPLS model and thus pictures the methanol molecule as a hard heteronuclear dumbbell (representing oxygen and carbon atoms) with one embedded hydrogen site. All sites interact as hard spheres with the exception of the oxygen-hydrogen pair which may form a hydrogen bond mimicked by a square-well attraction. To determine parameters of the model two routes have been followed: (i) theoretical, based on an effective sphericalized site-site potential obtained from the parent potential, and (ii) semitheoretical which makes use of the knowledge of the structure of the dense parent .uid. Both sets of parameters provide similar results and reproduce the structure (site-site correlation functions, distr (en)
Title	From realistic to primitive models: a primitive model of methanol From realistic to primitive models: a primitive model of methanol (en)
skos:prefLabel	From realistic to primitive models: a primitive model of methanol From realistic to primitive models: a primitive model of methanol (en)
skos:notation	RIV/44555601:13440/03:00005494!RIV10-MSM-13440___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(IAA4072303), P(IAA4072309), S, Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo
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	607767
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/03:00005494
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	OPLS model (en)
http://linked.open.../riv/klicoveSlovo	OPLS model
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[3E56A675FCEE]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
http://linked.open...in/vavai/riv/obor	BL
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Prediction of Solubility for Large Molecules in Solvents by Parallelized Molecular Simulation Methods General eyuations of state of fluids from molecular principles and their application to thermophysical properties of fluid mixtures
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	101
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Vlček, Lukáš
http://linked.open...ain/vavai/riv/wos	000186605400006
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0026-8976
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	13440

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