About: Ab initio molecular dynamics approach to a quantitative description of ion pairing in water

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Ion pairing of lithium and fluoride in water is described quantitatively using ab initio molecular dynamics simulations. We design a reliable computational protocol for evaluating the ion-ion potential of mean force using density functional based simulation methods. By comparison to classical molecular dynamics with empirical force fields, we establish the statistical error of the procedure. We also check the accuracy of the electronic structure description by comparison to experimental structural data and to higher-level calculations for model systems. The present approach not only points to deficiencies in force field calculations of potentials of mean force for difficult cases of high charge density ions like the aqueous lithium fluoride pair but also allows extraction of electronic information, such as the amount of charge transfer to solvent and its dependence on the ion-ion distance. Ion pairing of lithium and fluoride in water is described quantitatively using ab initio molecular dynamics simulations. We design a reliable computational protocol for evaluating the ion-ion potential of mean force using density functional based simulation methods. By comparison to classical molecular dynamics with empirical force fields, we establish the statistical error of the procedure. We also check the accuracy of the electronic structure description by comparison to experimental structural data and to higher-level calculations for model systems. The present approach not only points to deficiencies in force field calculations of potentials of mean force for difficult cases of high charge density ions like the aqueous lithium fluoride pair but also allows extraction of electronic information, such as the amount of charge transfer to solvent and its dependence on the ion-ion distance. (en)
Title	Ab initio molecular dynamics approach to a quantitative description of ion pairing in water Ab initio molecular dynamics approach to a quantitative description of ion pairing in water (en)
skos:prefLabel	Ab initio molecular dynamics approach to a quantitative description of ion pairing in water Ab initio molecular dynamics approach to a quantitative description of ion pairing in water (en)
skos:notation	RIV/61388963:_____/13:00421958!RIV14-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika	23
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Pluhařová, Eva Jungwirth, Pavel Maršálek, Ondřej
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 organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	59205
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00421958
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ion pairing; charge transfer; water; ab initio molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	charge transfer water ion pairing ab initio molecular dynamics
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[2C5ADA0543DF]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	4
http://linked.open...iv/tvurceVysledku	Jungwirth, Pavel Maršálek, Ondřej Pluhařová, Eva Schmidt, B.
http://linked.open...ain/vavai/riv/wos	000328101000028
issn	1948-7185
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jz402177q

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