Journal of Physical Chemistry B, Vol.107, No.36, 9853-9857, 2003
Heat capacity change of the hydrophobic interaction
The thermodynamic properties of a methane pair in water are examined with use of molecular dynamics computer simulations. From the simulations, the heat capacity change for methane pair aggregation is examined for two different potential models. Various methods for calculating the heat capacity change are presented and evaluated. It is found that the heat capacity change for aggregation is negative, consistent with a positive heat capacity change for the aqueous solvation of nonpolar molecules.