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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F01%3A27013098" target="_blank" >RIV/67985858:_____/01:27013098 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 interact

Název v anglickém jazyce

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

Popis výsledku anglicky

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 interact

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/IAA4072908" target="_blank" >IAA4072908: Od jednoduchých modelů k molekulární teorii asociujících tekutin. Teorie aplikace</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2001

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

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Svazek periodika

99

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

1631-1639

Kód UT WoS článku

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EID výsledku v databázi Scopus

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