NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Molecular dynamics test of the Brownian description of Na(+) motion in waterThe present paper provides the results of molecular dynamics calculations on a Na(+) ion in aqueous solution. Attention is given to the sodium-oxygen and sodium-hydrogen radial distribution functions, the velocity autocorrelation function for the Na(+) ion, the autocorrelation function of the force on the stationary ion, and the accuracy of Brownian motion assumptions which are basic to hydrodynamic models of ion dyanmics in solution. It is pointed out that the presented calculations provide accurate data for testing theories of ion dynamics in solution. The conducted tests show that it is feasible to calculate Brownian friction constants for ions in aqueous solutions. It is found that for Na(+) under the considered conditions the Brownian mobility is in error by only 60 percent.
Document ID
19860032932
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Wilson, M. A.
(California Univ. Berkeley, CA, United States)
Pohorille, A.
(California, University Berkeley, United States)
Pratt, L. R.
(Los Alamos National Laboratory NM, United States)
Date Acquired
August 12, 2013
Publication Date
December 1, 1985
Publication Information
Publication: Journal of Chemical Physics
Volume: 83
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
86A17670
Funding Number(s)
CONTRACT_GRANT: NCA2-OR-050-402
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available