Number of the records: 1

Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

SYSNO ASEP	0456662
Document Type	C - Proceedings Paper (int. conf.)
R&D Document Type	The record was not marked in the RIV
Title	Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Author(s)	Moučka, F. (CZ) Smith, W.R. (CA) Nezbeda, Ivo (UCHP-M)_{RID, ORCID, SAI}
Source Title	Book of Abstracts. - Ozarow Mazowiecki : Nobell Compressing sp. z o.o, 2015 / Kosinsky K. ; Urbanczyk M. ; Žerko S. - ISBN N.
Pages	s. 93-94
Number of pages	2s.
Publication form	Online - E
Language	eng - English
Country	ES - Spain
Keywords	chemical potentials ; molecular simulations ; polarizable force fields
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GA15-19542S GA ČR - Czech Science Foundation (CSF)
Institutional support	UCHP-M - RVO:67985858
Annotation	We have demonstrated the use of a computationally efficient algorithm for calculations of a number of importnat thermodynamic properties We have used this approach to compute the predictions at ambient conditions for aqueous NaCl solutions of the polarizable AH/BK3 FF of Kiss and Baranyaiand the AH/SWM4—DP FF of Lamoureux and Roux for the concentration dependence of the electrolyte and solvent chemical potentials, and for the electrolyte activity coefficient, in addition to the solid chemical potential and the solubility. We calculated the chemical potential of pure water at ambient conditions for each polarizable FF and we have also calculated the concentration dependence of the solution specific volume, and compared all results with those of the non-polarizable FF of Joung and CheathamXcite compatible with SPC/E water (JC) and with the experimental quantities.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2016

Number of the records: 1