Na+ Cl− ion pair association in water-DMSO mixtures: Effect of ion pair model potentials
نویسندگان
چکیده
منابع مشابه
Na–Cl ion pair association in supercritical water
Molecular dynamics simulations of supercritical electrolyte solutions with three different ion–water models are performed to study the anion–cation potential of mean force of an infinitely dilute aqueous NaCl solution in the vicinity of the solvent’s critical point. The association constant for the ion pair Na/Cl and the constant of equilibrium between the solvent-separated and the contact ion ...
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We have investigated the solvation shell dynamics of Na and Cl ion pairs in water DMSO mixtures of three compositions with xDMSO (mole fraction of DMSO) = 0.21, 0.35 and 0.48. Dynamical ion pair trajectories in these compositions are studied to analyze the diffusional behaviour of the solvent molecules in the primary and secondary solvation shells as well as the bulk solvent. As expected, the d...
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The aqueous solvation shell of a Na–Cl pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na ion is found to be octahedral with one vacant position for both states. In the contact state one of the water molecules is substituted by the Cl ion. The first hydration shell of the Cl...
متن کاملIon Pair Potentials-of-mean-force in Water
Motivated by the surprising dielectric model predictions of alkali-halide ion pair potentials-of-mean-force in water due to Rashin, we reanalyze the theoretical bases of that comparison. We discuss recent, pertinent molecular simulation and integral equation results that have appeared for these systems. We implement di-electric model calculations to check the basic features of Rashin's calculat...
متن کاملIon-Pair Chromatography
phase together with a counterion. Schurig V (1984) Gas chromatographic separation of enantiomers on optically active stationary phases. Angewarde Chemie International Edition English 23: 747}765. Schurig V (1994) Enantiomer separation by gas chromatography on chiral stationary phases. Journal of Chromatography 666: 111}129. Schurig V and Nowotny H-P (1990) Gas chromatographic separation of enan...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2016
ISSN: 0974-3626,0973-7103
DOI: 10.1007/s12039-016-1093-1