Molecular dynamics simulations of ion clustering and conductivity in Nal/ether solutions. II. Effect of ion concentration

Vilia Ann Payne, Jian Hua Xu, Maria Forsyth, Mark A Ratner, Duward F. Shriver, Simon W. De Leeuw

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Molecular dynamics simulations of sodium iodide dissolved in dimethyl ether or 1,2-dimethoxyethane (glyme) were studied at a range of salt concentrations. The interactions among the species were represented with Lennard-Jones and Coulomb forces. Dimethyl ether and glyme were represented by a rigid three-site model and a six-site model with flexible dihedral angles, respectively. Glyme is demonstrated to be a much better solvent than dimethyl ether, although both are low-dielectric solvents. At the highest concentration studied in glyme, which corresponds to an oxygen/cation ratio of 16:1, free ions make up about 50% of the total ion concentration, and neutral pairs make up about 20%. A quantitative analysis of the species important in conductivity shows that the current is primarily the result of the movement of free ions and the relative movement of ions within loosely bound ion pairs. At higher salt concentrations, many different ionic species can make contributions to the conductivity.

Original languageEnglish
Pages (from-to)8746-8755
Number of pages10
JournalJournal of Chemical Physics
Volume103
Issue number19
Publication statusPublished - 1995

Fingerprint

ion concentration
Ether
Molecular dynamics
ethers
Ions
molecular dynamics
conductivity
Computer simulation
ions
simulation
salts
sodium iodides
Salts
Sodium Iodide
quantitative analysis
dihedral angle
Dihedral angle
Cations
cations
Oxygen

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulations of ion clustering and conductivity in Nal/ether solutions. II. Effect of ion concentration. / Payne, Vilia Ann; Xu, Jian Hua; Forsyth, Maria; Ratner, Mark A; Shriver, Duward F.; De Leeuw, Simon W.

In: Journal of Chemical Physics, Vol. 103, No. 19, 1995, p. 8746-8755.

Research output: Contribution to journalArticle

Payne, Vilia Ann ; Xu, Jian Hua ; Forsyth, Maria ; Ratner, Mark A ; Shriver, Duward F. ; De Leeuw, Simon W. / Molecular dynamics simulations of ion clustering and conductivity in Nal/ether solutions. II. Effect of ion concentration. In: Journal of Chemical Physics. 1995 ; Vol. 103, No. 19. pp. 8746-8755.
@article{9f3503d8374a4479b613201649e128c4,
title = "Molecular dynamics simulations of ion clustering and conductivity in Nal/ether solutions. II. Effect of ion concentration",
abstract = "Molecular dynamics simulations of sodium iodide dissolved in dimethyl ether or 1,2-dimethoxyethane (glyme) were studied at a range of salt concentrations. The interactions among the species were represented with Lennard-Jones and Coulomb forces. Dimethyl ether and glyme were represented by a rigid three-site model and a six-site model with flexible dihedral angles, respectively. Glyme is demonstrated to be a much better solvent than dimethyl ether, although both are low-dielectric solvents. At the highest concentration studied in glyme, which corresponds to an oxygen/cation ratio of 16:1, free ions make up about 50{\%} of the total ion concentration, and neutral pairs make up about 20{\%}. A quantitative analysis of the species important in conductivity shows that the current is primarily the result of the movement of free ions and the relative movement of ions within loosely bound ion pairs. At higher salt concentrations, many different ionic species can make contributions to the conductivity.",
author = "Payne, {Vilia Ann} and Xu, {Jian Hua} and Maria Forsyth and Ratner, {Mark A} and Shriver, {Duward F.} and {De Leeuw}, {Simon W.}",
year = "1995",
language = "English",
volume = "103",
pages = "8746--8755",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "19",

}

TY - JOUR

T1 - Molecular dynamics simulations of ion clustering and conductivity in Nal/ether solutions. II. Effect of ion concentration

AU - Payne, Vilia Ann

AU - Xu, Jian Hua

AU - Forsyth, Maria

AU - Ratner, Mark A

AU - Shriver, Duward F.

AU - De Leeuw, Simon W.

PY - 1995

Y1 - 1995

N2 - Molecular dynamics simulations of sodium iodide dissolved in dimethyl ether or 1,2-dimethoxyethane (glyme) were studied at a range of salt concentrations. The interactions among the species were represented with Lennard-Jones and Coulomb forces. Dimethyl ether and glyme were represented by a rigid three-site model and a six-site model with flexible dihedral angles, respectively. Glyme is demonstrated to be a much better solvent than dimethyl ether, although both are low-dielectric solvents. At the highest concentration studied in glyme, which corresponds to an oxygen/cation ratio of 16:1, free ions make up about 50% of the total ion concentration, and neutral pairs make up about 20%. A quantitative analysis of the species important in conductivity shows that the current is primarily the result of the movement of free ions and the relative movement of ions within loosely bound ion pairs. At higher salt concentrations, many different ionic species can make contributions to the conductivity.

AB - Molecular dynamics simulations of sodium iodide dissolved in dimethyl ether or 1,2-dimethoxyethane (glyme) were studied at a range of salt concentrations. The interactions among the species were represented with Lennard-Jones and Coulomb forces. Dimethyl ether and glyme were represented by a rigid three-site model and a six-site model with flexible dihedral angles, respectively. Glyme is demonstrated to be a much better solvent than dimethyl ether, although both are low-dielectric solvents. At the highest concentration studied in glyme, which corresponds to an oxygen/cation ratio of 16:1, free ions make up about 50% of the total ion concentration, and neutral pairs make up about 20%. A quantitative analysis of the species important in conductivity shows that the current is primarily the result of the movement of free ions and the relative movement of ions within loosely bound ion pairs. At higher salt concentrations, many different ionic species can make contributions to the conductivity.

UR - http://www.scopus.com/inward/record.url?scp=0000995502&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000995502&partnerID=8YFLogxK

M3 - Article

VL - 103

SP - 8746

EP - 8755

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 19

ER -