Abstract
Molecular dynamics (MD) simulations in NaI solutions, where the solvent has been represented by the Stockmayer fluid, were performed as a function of temperature, salt concentration, and solvent dipole strength. At higher temperatures contact ion pairs become more prevalent, regardless of solvent strength. An examination of the temperature dependence of the potential of mean force demonstrates the entropic nature of this effect. The transport properties calculated in the simulations are dependent on the balance between solvent dielectric constant and ion charge. In systems with a large solvent dipole moment, the ions appear to be independently mobile, and deviations from Nernst-Einstein behavior are small. In systems of smaller solvent dipole moment or greater ion charge, the ions form clusters, and large deviations from Nernst-Einstein behavior are observed.
| Original language | English |
|---|---|
| Pages (from-to) | 5201-5210 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 100 |
| Issue number | 7 |
| Publication status | Published - 1994 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Highly concentrated salt solutions : Molecular dynamics simulations of structure and transport. / Payne, V. A.; Forsyth, M.; Ratner, Mark A; Shriver, D. F.; De Leeuw, S. W.
In: Journal of Chemical Physics, Vol. 100, No. 7, 1994, p. 5201-5210.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Highly concentrated salt solutions
T2 - Molecular dynamics simulations of structure and transport
AU - Payne, V. A.
AU - Forsyth, M.
AU - Ratner, Mark A
AU - Shriver, D. F.
AU - De Leeuw, S. W.
PY - 1994
Y1 - 1994
N2 - Molecular dynamics (MD) simulations in NaI solutions, where the solvent has been represented by the Stockmayer fluid, were performed as a function of temperature, salt concentration, and solvent dipole strength. At higher temperatures contact ion pairs become more prevalent, regardless of solvent strength. An examination of the temperature dependence of the potential of mean force demonstrates the entropic nature of this effect. The transport properties calculated in the simulations are dependent on the balance between solvent dielectric constant and ion charge. In systems with a large solvent dipole moment, the ions appear to be independently mobile, and deviations from Nernst-Einstein behavior are small. In systems of smaller solvent dipole moment or greater ion charge, the ions form clusters, and large deviations from Nernst-Einstein behavior are observed.
AB - Molecular dynamics (MD) simulations in NaI solutions, where the solvent has been represented by the Stockmayer fluid, were performed as a function of temperature, salt concentration, and solvent dipole strength. At higher temperatures contact ion pairs become more prevalent, regardless of solvent strength. An examination of the temperature dependence of the potential of mean force demonstrates the entropic nature of this effect. The transport properties calculated in the simulations are dependent on the balance between solvent dielectric constant and ion charge. In systems with a large solvent dipole moment, the ions appear to be independently mobile, and deviations from Nernst-Einstein behavior are small. In systems of smaller solvent dipole moment or greater ion charge, the ions form clusters, and large deviations from Nernst-Einstein behavior are observed.
UR - http://www.scopus.com/inward/record.url?scp=36449004288&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=36449004288&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:36449004288
VL - 100
SP - 5201
EP - 5210
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 7
ER -