Mobility of water molecules in aqueous NaCl, KCl, and KI solutions

Matyash, I. V.; Toryanik, A. I.; Yashkichev, V. I.

doi:10.1007/bf00744060

Cited by 9 publications

(3 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The black lines and symbols represent the partial molar volume of the salt, while red lines and symbols indicate partial molar volume of water. Diffusion constants (×10 −9 m 2 /s) as a function of salt molality (bottom): The D + (black lines), D − (red lines), and D w (green lines) are obtained from experimental diffusion constant data, 80 while the D + (black ●), D − (red ○), and D w (green x) were obtained from simulations performed using the KBFF models.…”

Section: Figurementioning

confidence: 99%

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

Gee

Cox

Jiao

et al. 2011

J. Chem. Theory Comput.

134

184

View full text Add to dashboard Cite

A classical nonpolarizable force field is presented for the simulation of aqueous alkali halide solutions (MX), where M = Li+, Na+, K+, Rb+, Cs+ and X = F−, Cl−, Br−, I−, and their interactions with biomolecules. The models are specifically designed to reproduce the experimental Kirkwood-Buff integrals, and thereby the solution salt activities, as a function of salt concentration. Additionally, we demonstrate that these models reasonably reproduce other experimental properties including ion diffusion constants, dielectric decrements, and the excess heats of mixing. The parameters are developed by considering the properties of aqueous NaX and MCl solutions using a previously established model for NaCl. Transferability of the parameters to other salts is then established by the successful simulation of additional aqueous salt solutions, KI and CsBr, not originally included in the parameterization procedure.

show abstract

Section: Figurementioning

confidence: 99%

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

Gee

Cox

Jiao

et al. 2011

J. Chem. Theory Comput.

134

184

View full text Add to dashboard Cite

show abstract

“…Another way to investigate the mobility of water molecules in electrolyte solutions is by determination of the self-diffusion coefficient of water in these solutions. The self-diffusion coefficients of water molecules in NaCl, KC1, and KI solutions have been determined by nuclear magnetic spin-echo techniques (240). The amplitudes of the spin-echo signals as a function of magnetic field gradient, G, is related to the self-diffusion coefficient, D, by the equation Et/E, = exp(-3/272Dr3)((?22 -G/2) (Eq 53) All parameters, except D, are experimentally determined or obtained from tables.…”

Section: Nmr Methods Of Determinationmentioning

confidence: 99%

Nuclear Magnetic Resonance Studies of Ions in Pure and Mixed Solvents

Hinton¹,

Amis²

1967

Chem. Rev.

118

View full text Add to dashboard Cite

“…The self-diffusion coefficients of water molecules in NaCl, KC1, and KI solutions have been determined by nuclear magnetic spin-echo techniques [656]. The self-diffusion coefficients of water molecules in NaCl, KC1, and KI solutions have been determined by nuclear magnetic spin-echo techniques [656].…”

Section: Theory and Experimental Techniquementioning

confidence: 99%