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

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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2011

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Department of Applied Physics

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en

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Journal of Chemical Physics, Volume 134, issue 6, pp. 1-8

Abstract

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.

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Ice

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DOI

10.1063/1.3537734

Citation

Dias, C L, Hynninen, T, Ala-Nissila, T, Foster, A S & Karttunen, M 2011, 'Hydrophobicity within the three-dimensional Mercedes-Benz model: Potential of mean force', Journal of Chemical Physics, vol. 134, no. 6, 065106, pp. 1-8. https://doi.org/10.1063/1.3537734

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https://urn.fi/URN:NBN:fi:aalto-202510087854

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[article-cris] Perustieteiden korkeakoulu / SCI