Stochastic models for solution dynamics: The friction and diffusion coefficients

Rodger, P. Mark, Sceats, Mark G. and Gilbert, Robert G. (1988) Stochastic models for solution dynamics: The friction and diffusion coefficients. Journal of Chemical Physics, 88 10: 6448-6458. doi:10.1063/1.454431

Attached Files (Some files may be inaccessible until you login with your UQ eSpace credentials)
Name Description MIMEType Size Downloads
UQ232591_OA.pdf Full text (open access) application/pdf 1.19MB 0

Author Rodger, P. Mark
Sceats, Mark G.
Gilbert, Robert G.
Title Stochastic models for solution dynamics: The friction and diffusion coefficients
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 1988-05
Sub-type Article (original research)
DOI 10.1063/1.454431
Open Access Status File (Publisher version)
Volume 88
Issue 10
Start page 6448
End page 6458
Total pages 11
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Language eng
Abstract Molecular dynamics simulations are reported for a solute immersed in a monatomic solvent; systems modeled represent monatomic and diatomic solute species (whose atoms are larger and heavier than the solvent), with varying force constant and bond length for the diatomic. From these simulations, autocorrelation functions, diffusion coefficients (D), and friction coefficients (ξ) are determined; for the diatomic, these are found for both the center-of-mass and relative coordinates. These results are used to develop simple models for D and ξ, including (for the diatomic relative coordinate) their frequency dependence. The models enable D and ξ to be readily determined from properties such as bulk viscosity, potential parameters, etc. These D and ξ can be used to interpret and predict picosecond time scale data for solute dynamics using stochastic models (e.g., the Kramers or Langevin equations) at the molecular level; their theoretical basis is such that they should apply to many types of solute moieties (e.g., aromatic rings) as well as to the large atoms used in the simulations.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemistry and Molecular Biosciences
Centre for Nutrition and Food Sciences Publications
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 11 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 0 times in Scopus Article
Google Scholar Search Google Scholar
Created: Mon, 07 Mar 2011, 15:56:42 EST