About: Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Temperature dependence of viscosity of butyl-3-methylimidazolium hexafluorophosphate is investigated by non-equilibrium molecular dynamics simulations with cosine-modulated force in the temperature range from 360 to 480 K. It is shown that this method is able to correctly predict the shear viscosity. The simulation setting and choice of the force field are discussed in detail. The all-atom force field exhibits a bad convergence and the shear viscosity is overestimated, while the simple united atom model predicts the kinetics very well. The results are compared with the equilibrium molecular dynamics simulations. The relationship between the diffusion coefficient and viscosity is examined by means of the hydrodynamic radii calculated from the Stokes Einstein equation and the solvation properties are discussed. Temperature dependence of viscosity of butyl-3-methylimidazolium hexafluorophosphate is investigated by non-equilibrium molecular dynamics simulations with cosine-modulated force in the temperature range from 360 to 480 K. It is shown that this method is able to correctly predict the shear viscosity. The simulation setting and choice of the force field are discussed in detail. The all-atom force field exhibits a bad convergence and the shear viscosity is overestimated, while the simple united atom model predicts the kinetics very well. The results are compared with the equilibrium molecular dynamics simulations. The relationship between the diffusion coefficient and viscosity is examined by means of the hydrodynamic radii calculated from the Stokes Einstein equation and the solvation properties are discussed. (en)
Title	Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation (en)
skos:prefLabel	Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation (en)
skos:notation	RIV/60461373:22340/09:00021845!RIV10-MSM-22340___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GA203/07/1006), P(LC512)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Kolafa, Jiří
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	341044
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/09:00021845
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	room temperature ionic liquids; viscosity; non-equilibrium molecular dynamics; solvation; imidazolium (en)
http://linked.open.../riv/klicoveSlovo	room temperature ionic liquids solvation non-equilibrium molecular dynamics viscosity imidazolium
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[E024324F858E]
http://linked.open...i/riv/nazevZdroje	MOLECULAR SIMULATION
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Combined experimental and theoretical investigation of the structure of ionic liquid surfaces and interfaces
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	35
http://linked.open...iv/tvurceVysledku	Kolafa, Jiří Picálek, Jan
http://linked.open...ain/vavai/riv/wos	000266247600008
issn	0892-7022
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation

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