Ion clustering in molecular dynamics simulations of sodium iodide solutions

Payne, Vilia Ann, Xu, Jian-Hua, Forsyth, Maria, Ratner, Mark A., Shriver, Duward F. and de Leeuw, Simon W. 1995, Ion clustering in molecular dynamics simulations of sodium iodide solutions, Electrochimica acta, vol. 40, no. 13-14, pp. 2087-2091, doi: 10.1016/0013-4686(95)00145-5.

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Title Ion clustering in molecular dynamics simulations of sodium iodide solutions
Author(s) Payne, Vilia Ann
Xu, Jian-Hua
Forsyth, MariaORCID iD for Forsyth, Maria
Ratner, Mark A.
Shriver, Duward F.
de Leeuw, Simon W.
Journal name Electrochimica acta
Volume number 40
Issue number 13-14
Start page 2087
End page 2091
Publisher Elsevier Science Pub. Co.
Place of publication New York, N.Y.
Publication date 1995-10
ISSN 0013-4686
Keyword(s) simulation
Nernst-Einstein equation
conductivity analysis
ion pair
ion cluster
Summary Model systems of sodium iodide dissolved in dimethyl ether or 1,2-dimethoxyethane (glyme) were studied in order to investigate the structural and dynamic properties of ionic solutions in small and polymeric ethers. Full molecular dynamics simulations were performed at a range of different salt concentrations. An algorithm was designed which assigns ions to clusters and then calculates all the terms which contribute to ionic conductivity. In dilute solutions, free ions are the most common ionic species, followed by ion pairs. As the concentration increases, pairs become the most common species, with significant concentrations of clusters with 3 through 6 ions. Changing the solvent from dimethyl ether to glyme significantly decreases the ion clustering due to the chelate effect in which the two oxygens on a solvent stabilize an associated cation. The conductivity in stable systems is shown to be primarily the result of the movement of free ions and the relative movement of ions within neutral pairs. The Nernst-Einstein relation, commonly used in the discussion of polymer electrolytes, is shown to be inadequate to quantitatively describe conductivity in the model systems.
Language eng
DOI 10.1016/0013-4686(95)00145-5
Field of Research 039999 Chemical Sciences not elsewhere classified
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©1995, Elsevier Science Ltd.
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