The limiting ionic conductivity of Na+ and Cl− ions in aqueous solutions: Molecular dynamics simulation
10.1063/1.452574
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The molecular dynamics computer simulation technique was used to calculate the limiting ionic mobilities for Na+ and Cl− in TIP4P water. The velocity autocorrelation function and the memory kernel for the corresponding generalized Langevin equation were calculated for the mobile ion. The autocorrelation function of the force exerted on the stationary ion was also calculated and compared with the memory kernel. The two are in good agreement, especially at short times (≈0.1 ps). The diffusion coefficients obtained from Brownian motion theory (the stationary ion case) were also in good agreement with the ones obtained from mobile ion calculations. The major assumptions of the molecular theory of the limiting ionic mobility were tested and not confirmed by the simulation.

Bibliography

Berkowitz, M., & Wan, W. (1987). The limiting ionic conductivity of Na+ and Cl− ions in aqueous solutions: Molecular dynamics simulation. The Journal of Chemical Physics, 86(1), 376–382.

Authors 2
  1. Max Berkowitz (first)
  2. W. Wan (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 9:19 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 12:30 a.m.)
Indexed 3 weeks, 3 days ago (Aug. 6, 2025, 9:14 a.m.)
Issued 38 years, 7 months ago (Jan. 1, 1987)
Published 38 years, 7 months ago (Jan. 1, 1987)
Published Print 38 years, 7 months ago (Jan. 1, 1987)
Funders 0

None

@article{Berkowitz_1987, title={The limiting ionic conductivity of Na+ and Cl− ions in aqueous solutions: Molecular dynamics simulation}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.452574}, DOI={10.1063/1.452574}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Berkowitz, Max and Wan, W.}, year={1987}, month=jan, pages={376–382} }