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Generalized Langevin dynamics simulations of NaCl electrolyte solutions

Author
Canales, M.; Sese, G.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
1998-10
Volume
109
Number
14
First page
6004
Last page
6011
DOI
https://doi.org/10.1063/1.477226 Open in new window
URL
http://aip.scitation.org/doi/abs/10.1063/1.477226 Open in new window
Abstract
The stochastic simulation method called generalized Langevin dynamics has been employed in the study of NaCl aqueous solutions at several ionic concentrations. Only the ion pairs have been considered explicitly in the simulations. Every ion follows a generalized Langevin equation in which the total acceleration has a stochastic term, an integral time-dependent friction term, and a deterministic part that takes into account the interaction with the other ions in the system. Different solvent-aver...
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants