Distributions of extreme contributions to binding energies of molecules in liquids

Shaji Chempath, Lawrence R. Pratt, Michael E. Paulaitis

Research output: Contribution to journalArticle

Abstract

Strong intermolecular interactions in liquids are characterized by determining the distributions of maximum and minimum molecular contributions to the energies binding a molecule to a liquid. Extreme-value concepts help in understanding the shapes of these distributions, and therefore provides insight into molecular mechanisms of solvation behavior. The Gumbel distribution works satisfactorily for the maximum (least favorable) contribution. The minimum (most favorable) contribution conforms to another extreme-value distribution, a Weibull distribution. Simulation data for models of CF4(aq), N (CH3)4+ (aq), and H2O (liquid water) support the view that distributions of extreme values exhibit significant commonality for different molecules in liquid water.

Original languageEnglish (US)
Pages (from-to)24-27
Number of pages4
JournalChemical Physics Letters
Volume487
Issue number1-3
DOIs
StatePublished - Feb 25 2010
Externally publishedYes

ASJC Scopus subject areas

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

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