期刊
JOURNAL OF CHEMICAL AND ENGINEERING DATA
卷 65, 期 2, 页码 337-348出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jced.9b00688
关键词
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资金
- Office of Basic Energy Sciences, U.S. Department of Energy [DE-SC0002128]
- Princeton Environmental Institute at Princeton University through the Mary and Randall Hack '69 Research Fund
- U.S. Department of Energy (DOE) [DE-SC0002128] Funding Source: U.S. Department of Energy (DOE)
We obtain the activity coefficients and lower bounds to the solubility of CaCl2 in aqueous solutions at temperatures between 298.15 and 473.15 K using molecular simulations with three previously developed nonpolarizable force fields. We find that a scaled-charge force field gives incorrect activity coefficients at low concentration and has a different absolute chemical potential than experiments, but still predicts an accurate solubility for the calcium chloride dihydrate. The two full-charge models have chemical potentials and activity coefficients closer to experiments, but there is considerable variation between them, with the chemical potentials differing by over 100 kJ-mol(-1). The slow dynamics of the full-charge models at high concentrations are unrealistic and require advanced sampling methods to obtain the activity coefficients. We find that development of polarizable models is likely necessary to accurately represent both thermodynamic and transport properties of divalent electrolyte solutions.
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