About: Can we Understand (and Model) Aqueous Solutions without any Long Range Electrostatic Interactions.

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About: Can we Understand (and Model) Aqueous Solutions without any Long Range Electrostatic Interactions. Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A computer simulation experiment was conducted to study the extent to which long range Coulombic interactions are indispensable when modelling aqueous solutions of electrolytes. The solvent is primitive water (EPM5-4 model) and the solute molecules are hard spheres interacting with the interaction sites of the water molecule by means of either repulsive or attractive short range triangular-well tails. The structural changes which take place in an infinitely dilute solution upon 'charging' the solute were studied, in terms of the correlation functions and of the orientational distribution functions and of the average binding energy of the water molecules around the solute in terms of their dependence on solute-water oxygen distance. The main thermodynamic property reflecting these changes is the residual entropy. This quantity is found to exhibit an asymmetric double maximum, in agreement with the findings for a realistic counterpart of this simple model that employs long range interactions. A computer simulation experiment was conducted to study the extent to which long range Coulombic interactions are indispensable when modelling aqueous solutions of electrolytes. The solvent is primitive water (EPM5-4 model) and the solute molecules are hard spheres interacting with the interaction sites of the water molecule by means of either repulsive or attractive short range triangular-well tails. The structural changes which take place in an infinitely dilute solution upon 'charging' the solute were studied, in terms of the correlation functions and of the orientational distribution functions and of the average binding energy of the water molecules around the solute in terms of their dependence on solute-water oxygen distance. The main thermodynamic property reflecting these changes is the residual entropy. This quantity is found to exhibit an asymmetric double maximum, in agreement with the findings for a realistic counterpart of this simple model that employs long range interactions. (en)
Title	Can we Understand (and Model) Aqueous Solutions without any Long Range Electrostatic Interactions. Can we Understand (and Model) Aqueous Solutions without any Long Range Electrostatic Interactions. (en)
skos:prefLabel	Can we Understand (and Model) Aqueous Solutions without any Long Range Electrostatic Interactions. Can we Understand (and Model) Aqueous Solutions without any Long Range Electrostatic Interactions. (en)
skos:notation	RIV/67985858:_____/01:27013098!RIV/2003/AV0/A27003/N
http://linked.open.../vavai/riv/strany	1631;1639
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA4072908), Z(AV0Z4072921)
http://linked.open...iv/cisloPeriodika	19
http://linked.open...vai/riv/dodaniDat	2003
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	674881
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/01:27013098
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	N/A (en)
http://linked.open.../riv/klicoveSlovo	N/A
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[CEE4D1B2C65A]
http://linked.open...i/riv/nazevZdroje	Molecular Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	From simple models to a molecular theory of real associated fluids. theory and applications
http://linked.open...UplatneniVysledku	2001
http://linked.open...v/svazekPeriodika	99
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo
http://linked.open...n/vavai/riv/zamer	Theoretical fundamentals of chemical processes: equilibrium and dynamic behavior of multiphase reacting systems
issn	0026-8976
number of pages	9 (xsd:int)

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