Molecular Simulation of Aqueous Electrolytes: Water Chemical Potential Results and Gibbs-Duhem Equation Consistency Tests

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00424666" target="_blank" >RIV/67985858:_____/13:00424666 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/13:43885096

Result on the web

<a href="http://dx.doi.org/10.1063/1.4821153" target="_blank" >http://dx.doi.org/10.1063/1.4821153</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4821153" target="_blank" >10.1063/1.4821153</a>

Result language

angličtina

Original language name

Molecular Simulation of Aqueous Electrolytes: Water Chemical Potential Results and Gibbs-Duhem Equation Consistency Tests

Original language description

This paper deals with molecular simulation of the chemical potentials in aqueous electrolyte solutions for the water solvent and its relationship to chemical potential simulation results for the electrolyte solute. We use the Gibbs-Duhem equation linkingthe concentration dependence of these quantities to test the thermodynamic consistency of separate calculations of each quantity. We consider aqueous NaCl solutions at ambient conditions, using the standard SPC/E force field for water and the Joung-Cheatham force field for the electrolyte. We calculate the water chemical potential using the osmotic ensemble Monte Carlo algorithm by varying the number of water molecules at a constant amount of solute. We demonstrate numerical consistency of these results in terms of the Gibbs-Duhem equation in conjunction with our previous calculations of the electrolyte chemical potential. We present the chemical potential vs molality curves for both solvent and solute in the form of appropriately chos

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

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

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

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Volume of the periodical

139

Issue of the periodical within the volume

12

Country of publishing house

US - UNITED STATES

Number of pages

3

Pages from-to

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UT code for WoS article

000325392000075

EID of the result in the Scopus database

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