Partial molar volume of NaCl and CsCl in mixtures of water and methanol by experiment and molecular simulation

作者: Maximilian Kohns , Martin Horsch , Hans Hasse

DOI: 10.1016/J.FLUID.2017.10.034

关键词:

摘要: Abstract Densities of solutions NaCl and CsCl in mixtures water methanol are determined by experiment molecular dynamics simulation. Both experiments simulations cover the concentration range up to solubility limit salt temperature 288.15 ≤ T /K 318.15 at ambient pressure. Non-polarizable models from literature used for ions solvents. The partial molar volume salts at infinite dilution mixed solvent is an empirical correlation data. effects on density volumes well predicted models.

参考文章(43)
Bjørn Maribo-Mogensen, Kaj Thomsen, Georgios M. Kontogeorgis, An electrolyte CPA equation of state for mixed solvent electrolytes Aiche Journal. ,vol. 61, pp. 2933- 2950 ,(2015) , 10.1002/AIC.14829
Stanislav Par̆ez, Gabriela Guevara-Carrion, Hans Hasse, Jadran Vrabec, Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems Physical Chemistry Chemical Physics. ,vol. 15, pp. 3985- 4001 ,(2013) , 10.1039/C3CP43785J
Filip Moučka, Ivo Nezbeda, William R. Smith, Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields. Journal of Chemical Theory and Computation. ,vol. 11, pp. 1756- 1764 ,(2015) , 10.1021/ACS.JCTC.5B00018
Peter Krüger, Sondre K. Schnell, Dick Bedeaux, Signe Kjelstrup, Thijs J. H. Vlugt, Jean-Marc Simon, Kirkwood–Buff Integrals for Finite Volumes Journal of Physical Chemistry Letters. ,vol. 4, pp. 235- 238 ,(2013) , 10.1021/JZ301992U
Hao Jiang, Zoltan Mester, Othonas A. Moultos, Ioannis G. Economou, Athanassios Z. Panagiotopoulos, Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields. Journal of Chemical Theory and Computation. ,vol. 11, pp. 3802- 3810 ,(2015) , 10.1021/ACS.JCTC.5B00421
Maximilian Kohns, Michael Schappals, Martin Horsch, Hans Hasse, Activities in Aqueous Solutions of the Alkali Halide Salts from Molecular Simulation Journal of Chemical & Engineering Data. ,vol. 61, pp. 4068- 4076 ,(2016) , 10.1021/ACS.JCED.6B00544
G. Guevara-Carrion, Y. Gaponenko, T. Janzen, J. Vrabec, V. Shevtsova, Diffusion in Multicomponent Liquids: From Microscopic to Macroscopic Scales Journal of Physical Chemistry B. ,vol. 120, pp. 12193- 12210 ,(2016) , 10.1021/ACS.JPCB.6B09810
Steffen Reiser, Martin Horsch, Hans Hasse, Density of Methanolic Alkali Halide Salt Solutions by Experiment and Molecular Simulation Journal of Chemical & Engineering Data. ,vol. 60, pp. 1614- 1628 ,(2015) , 10.1021/JE5009944
Ivo Nezbeda, Filip Moučka, William R. Smith, Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility Molecular Physics. ,vol. 114, pp. 1665- 1690 ,(2016) , 10.1080/00268976.2016.1165296