Temperature Dependence of Transfer Properties: Importance of Heat Capacity Effects

Collin D. Wick, J. Ilja Siepmann, Mark R. Schure

Research output: Contribution to journalArticlepeer-review

Abstract

Gibbs ensemble Monte Carlo simulations were used to calculate precisely the Gibbs free energies, enthalpies, and entropies of transfer for water, 1-butanol, and n-octane between their own liquid phase and a helium vapor phase. It is observed that the temperature dependence of the enthalpy of transfer (i.e., the heat capacity of transfer), and not the temperature-entropy term, dominates the temperature dependence of the Gibbs free energy of transfer. Nevertheless, the curvature induced by the heat capacity in a van't Hoff plot is small, and the van't Hoff equation yields an enthalpy of transfer close to the value calculated directly at the mean temperature.

Original languageEnglish (US)
Pages (from-to)10623-10627
Number of pages5
JournalJournal of Physical Chemistry B
Volume107
Issue number38
DOIs
StatePublished - Sep 25 2003

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