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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language 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 interact

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/IAA4072908" target="_blank" >IAA4072908: From simple models to a molecular theory of real associated fluids. theory and applications</a><br>

Continuities

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

Publication year

2001

Confidentiality

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

Name of the periodical

Molecular Physics

ISSN

0026-8976

e-ISSN

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Volume of the periodical

99

Issue of the periodical within the volume

19

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

1631-1639

UT code for WoS article

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EID of the result in the Scopus database

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