Abstract
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. At 300 K association is controlled by entropy, but as the temperature rises the internal energy takes over and dominates at 500 K. Both internal energy and entropy change sign within this temperature range. Our results correspond qualitatively with the experimentally observed temperature effect for transfer of gaseous hydrophobic substances into water: ΔA shows a weak temperature dependence, while ΔE and ΔS vary strongly with temperature. The second osmotic virial coefficients were calculated at different temperatures. Agreement with osmotic virial coefficients measured by solubility experiments at 300 K was found. Our results indicat...
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