TY - JOUR
T1 - Temperature Dependence of Transfer Properties
T2 - Importance of Heat Capacity Effects
AU - Wick, Collin D.
AU - Siepmann, J. Ilja
AU - Schure, Mark R.
PY - 2003/9/25
Y1 - 2003/9/25
N2 - 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.
AB - 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.
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U2 - 10.1021/jp0223556
DO - 10.1021/jp0223556
M3 - Article
AN - SCOPUS:0141994486
SN - 1520-6106
VL - 107
SP - 10623
EP - 10627
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 38
ER -