Sulfate anion in water

Model structural, thermodynamic, and dynamic properties

William R. Cannon, Bernard Pettitt, J. Andrew McCammon

Research output: Contribution to journalArticle

142 Citations (Scopus)

Abstract

Binding energies, intermolecular distances, and partial charges from ab initio studies of SO4 2- + H2O were used to develop a molecular mechanics model for SO4 2- in water. Structural, dynamic, and thermodynamic properties for the resulting model used in condensed-phase simulations agree well with experimental estimates. Thirteen waters are found to be present in the first solvation shell, and the residence time of these waters has been calculated to be 23 ps. The model anion has a free energy of solvation relative to xenon of -275 kcal mol-1, which compares well with the experimental estimate of-266 kcal mol-1.

Original languageEnglish (US)
Pages (from-to)6225-6230
Number of pages6
JournalJournal of Physical Chemistry
Volume98
Issue number24
StatePublished - 1994
Externally publishedYes

Fingerprint

dynamic characteristics
Sulfates
Anions
sulfates
Negative ions
thermodynamic properties
Solvation
Thermodynamics
anions
solvation
Water
water
Xenon
Molecular mechanics
Structural dynamics
estimates
Binding energy
xenon
Free energy
Thermodynamic properties

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Sulfate anion in water : Model structural, thermodynamic, and dynamic properties. / Cannon, William R.; Pettitt, Bernard; McCammon, J. Andrew.

In: Journal of Physical Chemistry, Vol. 98, No. 24, 1994, p. 6225-6230.

Research output: Contribution to journalArticle

Cannon, William R. ; Pettitt, Bernard ; McCammon, J. Andrew. / Sulfate anion in water : Model structural, thermodynamic, and dynamic properties. In: Journal of Physical Chemistry. 1994 ; Vol. 98, No. 24. pp. 6225-6230.
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