Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field
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چکیده
منابع مشابه
Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field.
The accuracy of empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties such as the monohydrate energy in the gas phase, or the absolute hydration free energy at infinite dilution. However, the failure of these models to represent accurately the properties of co...
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The ion-pair association constant values, related to the reaction + were determined by means of the NMR spectroscopy. The values of the thermodynamic functions of the ion pairing process were calculated on the basis of the NMR results. In addition, the association entropy was found to be dependent on the temperature. Comparing the experimental data and the Fuoss theory it is found that ion-pa...
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ژورنال
عنوان ژورنال: Faraday Discuss.
سال: 2013
ISSN: 1359-6640,1364-5498
DOI: 10.1039/c2fd20068f