Solvation dynamics in a Brownian dipole lattice: A comparison between theory and computer simulation

Huan Xiang Zhou, B. Bagchi, A. Papazyan, Mark Maroncelli

Research output: Contribution to journalReview article

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Abstract

Papazyan and Maroncelli [J. Chem. Phys. 95, 9219 (1991)] recently reported computer simulations of solvation dynamics of an ion in a Brownian dipole lattice solvent. In the present article we compare these results to predictions of a number of theories of solvation dynamics in the diffusive limit. The frequency-dependent dielectric response functions needed as input to many of the theories are derived from further simulations of the lattice solvent [H. X. Zhou and B. Bagchi, J. Chem. Phys. 97, 3610 ( 1992)]. When properly applied, all of the currently popular molecular theories yield reasonable predictions for the time scale of the solvation response. The dynamical MSA model [P. G. Wolynes, J. Chem. Phys. 86, 5133 (1987)] and the memory function theory of Fried and Mukamel [J. Chem. Phys. 93, 932 ( 1990)] both provide nearly quantitative agreement with all aspects of the solvation dynamics observed in these simulations.

Original languageEnglish (US)
Pages (from-to)9311-9320
Number of pages10
JournalThe Journal of Chemical Physics
Volume97
Issue number12
DOIs
StatePublished - Jan 1 1992

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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