Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
作者： Filip Moučka , Ivo Nezbeda , William R. Smith
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摘要: We describe a computationally efficient molecular simulation methodology for calculating the concentration dependence of chemical potentials both solute and solvent in aqueous electrolyte solutions, based on simulations salt potential alone. use our approach to study predictions NaCl solutions at ambient conditions these properties by recently developed polarizable force fields (FFs) AH/BK3 Kiss Baranyai (J. Chem. Phys. 2013, 138, 204507) AH/SWM4-DP Lamoureux Roux B 2006, 110, 3308−3322) nonpolarizable JC FF Joung Cheatham tailored SPC/E water 2008, 112, 9020−9041). also consider their activity coefficient, crystalline solid potential, solubility, solution specific volume. first highlight disagreement literature concerning calculations solubility means molecular...
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