Hydrophobicity within the three-dimensional Mercedes-Benz model: Potential of mean force

Cristiano L. Dias, Teemu Hynninen, Tapio Ala-Nissila, Adam S. Foster, Mikko Karttunen

Research output: Contribution to journalArticleScientificpeer-review

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We use the three-dimensional Mercedes-Benz model for water and Monte Carlo simulations to study the structure and thermodynamics of the hydrophobic interaction. Radial distribution functions are used to classify different cases of the interaction, namely, contact configurations, solvent separated configurations, and desolvation configurations. The temperature dependence of these cases is shown to be in qualitative agreement with atomistic models of water. In particular, while the energy for the formation of contact configurations is favored by entropy, its strengthening with increasing temperature is accounted for by enthalpy. This is consistent with our simulated heat capacity. An important feature of the model is that it can be used to account for well-converged thermodynamics quantities, e.g., the heat capacity of transfer. Microscopic mechanisms for the temperature dependence of the hydrophobic interaction are discussed at the molecular level based on the conceptual simplicity of the model.
Original languageEnglish
Article number065106
Pages (from-to)1-8
JournalJournal of Chemical Physics
Issue number6
Publication statusPublished - 2011
MoE publication typeA1 Journal article-refereed


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