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Title: Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions

Abstract

Density functional theory based ab initio molecular dynamics is used to obtain microscopic details of the interactions in sodium chloride solutions. By following the changes in the atomic C{sub 6} coefficients under the Tkatchenko-Scheffler’s scheme, we were able to identify two different coordination situations for the Cl{sup −} ion with significant different capabilities to perform dispersion interactions. This capability is enhanced when the ion-ion distance corresponds to the contact ion-pair situation. Also, the oxygen and hydrogen atoms of the water molecules change their aptitudes to interact through van der Waals like terms when they are close to the cation region of the ion-pair. These results have interesting implications on the design of force fields to model electrolyte solutions.

Authors:
; ;  [1]
  1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, A.P. 55-534, México D.F. 09340, México (Mexico)
Publication Date:
OSTI Identifier:
22415467
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CATIONS; DENSITY FUNCTIONAL METHOD; ELECTROLYTES; HYDROGEN; ION PAIRS; MOLECULAR DYNAMICS METHOD; MOLECULES; OXYGEN; POLARIZATION; SODIUM CHLORIDES; SOLUTIONS; VAN DER WAALS FORCES; WATER

Citation Formats

Guevara-García, Alfredo, E-mail: aguevara@xanum.uam.mx, Ireta, Joel, and Galván, Marcelo. Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions. United States: N. p., 2015. Web. doi:10.1063/1.4905125.
Guevara-García, Alfredo, E-mail: aguevara@xanum.uam.mx, Ireta, Joel, & Galván, Marcelo. Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions. United States. doi:10.1063/1.4905125.
Guevara-García, Alfredo, E-mail: aguevara@xanum.uam.mx, Ireta, Joel, and Galván, Marcelo. Wed . "Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions". United States. doi:10.1063/1.4905125.
@article{osti_22415467,
title = {Sensing polarization effects through the analysis of the effective C{sub 6} dispersion coefficients in NaCl solutions},
author = {Guevara-García, Alfredo, E-mail: aguevara@xanum.uam.mx and Ireta, Joel and Galván, Marcelo},
abstractNote = {Density functional theory based ab initio molecular dynamics is used to obtain microscopic details of the interactions in sodium chloride solutions. By following the changes in the atomic C{sub 6} coefficients under the Tkatchenko-Scheffler’s scheme, we were able to identify two different coordination situations for the Cl{sup −} ion with significant different capabilities to perform dispersion interactions. This capability is enhanced when the ion-ion distance corresponds to the contact ion-pair situation. Also, the oxygen and hydrogen atoms of the water molecules change their aptitudes to interact through van der Waals like terms when they are close to the cation region of the ion-pair. These results have interesting implications on the design of force fields to model electrolyte solutions.},
doi = {10.1063/1.4905125},
journal = {Journal of Chemical Physics},
number = 1,
volume = 142,
place = {United States},
year = {Wed Jan 07 00:00:00 EST 2015},
month = {Wed Jan 07 00:00:00 EST 2015}
}