Chemical potentials, activity coefficients, and solubility in aqueous NaCl solutions: Prediction by polarizable force fields

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F15%3A43886657" target="_blank" >RIV/44555601:13440/15:43886657 - isvavai.cz</a>

Alternative codes found

RIV/67985858:_____/15:00472724

Result on the web

<a href="http://dx.doi.org/10.1021/acs.jctc.5b00018" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.5b00018</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.5b00018" target="_blank" >10.1021/acs.jctc.5b00018</a>

Result language

angličtina

Original language name

Chemical potentials, activity coefficients, and solubility in aqueous NaCl solutions: Prediction by polarizable force fields

Original language description

We describe a computationally efficient molecular simulation methodology for calculating the concentration dependence of the chemical potentials of both solute and solvent in aqueous electrolyte solutions, based on simulations of the salt chemical potential alone. We use our approach to study the predictions for aqueous NaCl solutions at ambient conditions of these properties by the recently developed polarizable force fields (FFs) AH/BK3 of Kiss and Baranyai (J. Chem. Phys. 2013, 138, 204507) and AH/SWM4-DP of Lamoureux and Roux (J. Phys. Chem. B 2006, 110, 3308-3322) and by the nonpolarizable JC FF of Joung and Cheatham tailored to SPC/E water (J. Phys. Chem. B 2008, 112, 9020-9041). We also consider their predictions of the concentration dependenceof the electrolyte activity coefficient, the crystalline solid chemical potential, the electrolyte solubility, and the solution specific volume.

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

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

Publication year

2015

Confidentiality

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

Name of the periodical

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Volume of the periodical

11

Issue of the periodical within the volume

4

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

1756-1764

UT code for WoS article

000353176500043

EID of the result in the Scopus database

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