Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00466027" target="_blank" >RIV/67985858:_____/16:00466027 - isvavai.cz</a>

Alternative codes found

RIV/44555601:13440/16:43887784

Result on the web

<a href="http://dx.doi.org/10.1080/00268976.2016.1165296" target="_blank" >http://dx.doi.org/10.1080/00268976.2016.1165296</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2016.1165296" target="_blank" >10.1080/00268976.2016.1165296</a>

Result language

angličtina

Original language name

Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility.

Original language description

Although aqueous electrolytes are among the most important solutions, the molecular simulation of their intertwined properties of chemical potentials, solubility and activity coefficients has remained a challenging problem, and has attracted considerable recent interest. In this perspectives review, we focus on the simplest case of aqueous sodium chloride at ambient conditions and discuss the two main factors that have impeded progress. The first is lack of consensus with respect to the appropriate methodology for force field (FF) development. We examine how most commonly used FFs have been developed, and emphasise the importance of distinguishing between 'Training Set Properties' used to fit the FF parameters, and 'Test Set Properties', which are pure predictions of additional properties. The second is disagreement among solubility results obtained, even using identical FFs and thermodynamic conditions. Solubility calculations have been approached using both thermodynamic-based methods and direct molecular dynamics-based methods implementing coexisting solution and solid phases. Although convergence has been very recently achieved among results based on the former approach, there is as yet no general agreement with simulation results based on the latter methodology. We also propose a new method to directly calculate the electrolyte standard chemical potential in the Henry law ideality model. We conclude by making recommendations for calculating solubility, chemical potentials and activity coefficients, and outline a potential path for future progress.

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/GA15-19542S" target="_blank" >GA15-19542S: Thermodynamics of polymer solutions: experiments meet theory and vice versa</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

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

—

Volume of the periodical

114

Issue of the periodical within the volume

11

Country of publishing house

GB - UNITED KINGDOM

Number of pages

26

Pages from-to

1665-1690

UT code for WoS article

000376867200001

EID of the result in the Scopus database

2-s2.0-84962090129