Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields

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• 作者：Hao Jiang ; Zoltan Mester ; Othonas A. Moultos ; Ioannis G. Economou ; Athanassios Z. Panagiotopoulos
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：August 11, 2015
• 年：2015
• 卷：11
• 期：8
• 页码：3802-3810
• 全文大小：442K
• ISSN：1549-9626

文摘

Molecular dynamics and Monte Carlo simulations were performed to obtain thermodynamic and transport properties of the binary H₂O + NaCl system using the polarizable force fields of Kiss and Baranyai ( J. Chem. Phys. 2013, 138, 204507 and 2014, 141, 114501). In particular, liquid densities, electrolyte and crystal chemical potentials of NaCl, salt solubilities, mean ionic activity coefficients, vapor pressures, vapor鈥搇iquid interfacial tensions, and viscosities were obtained as functions of temperature, pressure, and salt concentration. We compared the performance of the polarizable force fields against fixed-point-charge (nonpolarizable) models. Most of the properties of interest are better represented by the polarizable models, which also remain physically realistic at elevated temperatures.