About: A classical polarizable model for simulations of water and ice

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We develop a classical rigid polarizable model of water for molecular simulations of water and ice. The model uses the Rowlinson five-site geometry: oxygen bearing the Lennard-Jones interaction and linearly polarizable point dipole, two positively charged hydrogens, and two massless negative charges placed symmetrically off oxygen so that the experimental dipole moment is reproduced. The target properties are the densities of water and ice Ih, diffusivity, enthalpies of fusion and vaporization, and the ice Ih melting point. The surface tension at lower temperatures is by 7% underestimated whereas the dielectric constant by 6% overestimated. Diffusivity and viscosity worsen at higher temperatures, although the Stokes radius is overestimated only by 2?7%. The ice Ih melting temperature is 260 K and the temperature of maximum density is 269 K. Rescaling the charges by a factor of 1.01 and Lennard-Jones energy by 1.0201 improves the melting point and energy-related quantities but shifts the agreement of kinetic properties to higher temperatures. For the model we propose abbreviation POL4D. We develop a classical rigid polarizable model of water for molecular simulations of water and ice. The model uses the Rowlinson five-site geometry: oxygen bearing the Lennard-Jones interaction and linearly polarizable point dipole, two positively charged hydrogens, and two massless negative charges placed symmetrically off oxygen so that the experimental dipole moment is reproduced. The target properties are the densities of water and ice Ih, diffusivity, enthalpies of fusion and vaporization, and the ice Ih melting point. The surface tension at lower temperatures is by 7% underestimated whereas the dielectric constant by 6% overestimated. Diffusivity and viscosity worsen at higher temperatures, although the Stokes radius is overestimated only by 2?7%. The ice Ih melting temperature is 260 K and the temperature of maximum density is 269 K. Rescaling the charges by a factor of 1.01 and Lennard-Jones energy by 1.0201 improves the melting point and energy-related quantities but shifts the agreement of kinetic properties to higher temperatures. For the model we propose abbreviation POL4D. (en)
Title	A classical polarizable model for simulations of water and ice A classical polarizable model for simulations of water and ice (en)
skos:prefLabel	A classical polarizable model for simulations of water and ice A classical polarizable model for simulations of water and ice (en)
skos:notation	RIV/60461373:22340/11:43875705!RIV12-MSM-22340___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(GAP208/10/1724), S
http://linked.open...iv/cisloPeriodika	44
http://linked.open...vai/riv/dodaniDat	2012
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	183660
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/11:43875705
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	POL4D; molecular dynamics; polarizability; force field; ice; water (en)
http://linked.open.../riv/klicoveSlovo	POL4D force field ice molecular dynamics polarizability water
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[71D18BC3B8CA]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
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	2011
http://linked.open...v/svazekPeriodika	13
http://linked.open...iv/tvurceVysledku	Kolafa, Jiří Viererblová, Linda
http://linked.open...ain/vavai/riv/wos	000296383100030
issn	1463-9076
number of pages	12 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c1cp22198a
http://localhost/t...ganizacniJednotka	22340

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