The Temperature-Dependence of Hydrophobic Association in Water. Pair versus Bulk Hydrophobic Interactions

摘要

The temperature dependence of hydrophobic interactions of methane-like particles in water is analyzed in terms of free energy, entropy, internal energy, and the second osmotic virial coefficient. A large computational effort (approximately 15 ns cumulative trajectory length at each temperature) has been undertaken in order to guarantee reliable free energy and entropy data.