About: Handling Electrostatic Interactions in Molecular Simulations:

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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	Dva kvalitativně odlišné modely tekutin s dlouhodosahovými interakcemi, dipolární Lennard-Jonesova tekutina a TIP4P/2005 voda byly použity v systematické studii zkoumající vliv různých aproximací, Ewaldovy sumace, metody reakčního pole a dvou přibližných krátkodosahových aproximací, na vlastnosti tekutin. Je ukázáno, že krátko-dosahové aproximace s vhodně zvolenými parametry lze použít v simulacích. (cs) Two qualitatively different models with strong long-range electrostatic interactions, Lennard-Jones diatomics with an embedded dipole moment and TIP4P/2005 water, are considered in extensive Monte Carlo and molecular dynamics simulations to systematically study the differences in results caused by different treatments of the long-range electrostatic interactions. In addition to the standard Ewald summation and reaction field methods, we consider also two variants of short-range approximations. Both thermodynamic and structural properties, and both homogeneous and inhomogeneous phases are considered. It is shown that the accuracy of the short-range approximations with carefully selected parameters may be sufficient for a number of applications; however, in some cases one can encounter accuracy limits or structural or other artifacts. Two qualitatively different models with strong long-range electrostatic interactions, Lennard-Jones diatomics with an embedded dipole moment and TIP4P/2005 water, are considered in extensive Monte Carlo and molecular dynamics simulations to systematically study the differences in results caused by different treatments of the long-range electrostatic interactions. In addition to the standard Ewald summation and reaction field methods, we consider also two variants of short-range approximations. Both thermodynamic and structural properties, and both homogeneous and inhomogeneous phases are considered. It is shown that the accuracy of the short-range approximations with carefully selected parameters may be sufficient for a number of applications; however, in some cases one can encounter accuracy limits or structural or other artifacts. (en)
Title	Handling Electrostatic Interactions in Molecular Simulations: Zpracování elektrostatických interakcí v molekulárních simulacích: Systematická studie (cs) Handling Electrostatic Interactions in Molecular Simulations: (en)
skos:prefLabel	Handling Electrostatic Interactions in Molecular Simulations: Zpracování elektrostatických interakcí v molekulárních simulacích: Systematická studie (cs) Handling Electrostatic Interactions in Molecular Simulations: (en)
skos:notation	RIV/67985858:_____/08:00312765!RIV09-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400720409), Z(AV0Z40720504), Z(MSM6046137307)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2009
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	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	369779
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/08:00312765
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	molecular simulation; ewald summation; reaction field (en)
http://linked.open.../riv/klicoveSlovo	reaction field molecular simulation ewald summation
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[95553C0C243A]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
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
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	73
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Moučka, F. Kolafa, J.
http://linked.open...ain/vavai/riv/wos	256753400003
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 Physico-chemical methods of analysis and characterization of chemical systems and biosystems
issn	0010-0765
number of pages	16 (xsd:int)

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