About: Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field?

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://pubs.acs.org/doi/abs/10.1021/ct500025m
Description	We compare two methods - the fluctuation formula and the application of an external electric field - for determining the static relative permittivity (static dielectric constant) from molecular simulations in the Ewald dielectric boundary conditions. We express both the systematic and statistical errors in terms of a dimensionless saturation (dielectric polarization reduced by its maximum) and show that both methods possess the same efficiency. Saturation in the fluctuation route depends on the number of particles and the permittivity of the surrounding medium, where a value of infinity (tinfoil) for the latter is usually reasonable but not necessarily optimum. Saturation in the external field route is easily controlled by the field intensity; hence, we develop an extrapolation scheme and apply it to several water models, specifically, nonpolarizable (SPC/E, TIP4P/2005, NE6) and polarizable (POL3, DC97, BK3). In addition, we discuss the Clausius?Mossotti approximation for the optical permittivity; this quantity is needed in the fluctuation formula for polarizable models. We compare two methods - the fluctuation formula and the application of an external electric field - for determining the static relative permittivity (static dielectric constant) from molecular simulations in the Ewald dielectric boundary conditions. We express both the systematic and statistical errors in terms of a dimensionless saturation (dielectric polarization reduced by its maximum) and show that both methods possess the same efficiency. Saturation in the fluctuation route depends on the number of particles and the permittivity of the surrounding medium, where a value of infinity (tinfoil) for the latter is usually reasonable but not necessarily optimum. Saturation in the external field route is easily controlled by the field intensity; hence, we develop an extrapolation scheme and apply it to several water models, specifically, nonpolarizable (SPC/E, TIP4P/2005, NE6) and polarizable (POL3, DC97, BK3). In addition, we discuss the Clausius?Mossotti approximation for the optical permittivity; this quantity is needed in the fluctuation formula for polarizable models. (en)
Title	Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field? Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field? (en)
skos:prefLabel	Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field? Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field? (en)
skos:notation	RIV/60461373:22340/14:43897627!RIV15-GA0-22340___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GAP208/10/1724)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kolafa, Jiří Viererblová, Linda
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	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	47279
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/14:43897627
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	external field; fluctuation formula; molecular simulation; dielectric constant; permittivity (en)
http://linked.open.../riv/klicoveSlovo	permittivity dielectric constant external field fluctuation formula molecular simulation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[FB5DCA459A68]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	10
http://linked.open...iv/tvurceVysledku	Kolafa, Jiří Viererblová, Linda
http://linked.open...ain/vavai/riv/wos	000334571900011
issn	1549-9618
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ct500025m
http://localhost/t...ganizacniJednotka	22340

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