Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
作者： Ivo Nezbeda , Filip Moučka , William R. Smith
DOI: 10.1080/00268976.2016.1165296
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摘要: … case of aqueous sodium chloride at ambient conditions and … set of parameter values we then refer to as a force field (FF). A … of various aqueous electrolyte solution properties, and the …
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Joseph F. Zemaitis, Diane M. Clark, Marshall Rafal, Noel C. Scrivner, Handbook of Aqueous Electrolyte Thermodynamics John Wiley & Sons, Inc.. ,(1986) , 10.1002/9780470938416
William R. Smith, Filip Moučka, Ivo Nezbeda, Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl Fluid Phase Equilibria. ,vol. 407, pp. 76- 83 ,(2016) , 10.1016/J.FLUID.2015.05.012
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, J. Hermans, Interaction Models for Water in Relation to Protein Hydration The Jerusalem Symposia on Quantum Chemistry and Biochemistry. pp. 331- 342 ,(1981) , 10.1007/978-94-015-7658-1_21
Zoltan Mester, Athanassios Z. Panagiotopoulos, Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations. Journal of Chemical Physics. ,vol. 143, pp. 044505- ,(2015) , 10.1063/1.4926840
Lloyd L Lee, Molecular Thermodynamics of Electrolyte Solutions ,(2008)
Arieh Ben-Naim, Statistical Thermodynamics for Chemists and Biochemists ,(1992)
Jonathan Walter, Stephan Deublein, Steffen Reiser, Martin Horsch, Jadran Vrabec, Hans Hasse, Atomistic Simulations of Electrolyte Solutions and Hydrogels with Explicit Solvent Models ieee international conference on high performance computing data and analytics. pp. 185- 199 ,(2012) , 10.1007/978-3-642-23869-7_15
Samantha Weerasinghe, Paul E. Smith, A Kirkwood–Buff derived force field for sodium chloride in water The Journal of Chemical Physics. ,vol. 119, pp. 11342- 11349 ,(2003) , 10.1063/1.1622372
Gerhard Hummer, Lawrence R. Pratt, Angel E. García, Free Energy of Ionic Hydration The Journal of Physical Chemistry. ,vol. 100, pp. 1206- 1215 ,(1996) , 10.1021/JP951011V
Frank H. Stillinger, Carl W. David, Polarization model for water and its ionic dissociation products Journal of Chemical Physics. ,vol. 69, pp. 1473- 1484 ,(1978) , 10.1063/1.436773