A1 Refereed original research article in a scientific journal
Hydrophobicity within the three-dimensional Mercedes-Benz model: Potential of mean force
Authors: Dias CL, Hynninen T, Ala-Nissila T, Foster AS, Karttunen M
Publisher: AMER INST PHYSICS
Publication year: 2011
Journal: Journal of Chemical Physics
Journal name in source: JOURNAL OF CHEMICAL PHYSICS
Journal acronym: J CHEM PHYS
Article number: ARTN 065106
Volume: 134
Issue: 6
Number of pages: 8
ISSN: 0021-9606
DOI: https://doi.org/10.1063/1.3537734
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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3537734]
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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3537734]
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