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• W3103109439 abstract "Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard-sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well described by a Gaussian function, and the variations of fit parameters with cavity elongation and solvent properties are analyzed. The excess chemical potentials of hard-spheroid solutes with aspect ratios x in the range of 1∕5⩽x⩽5, and with volumes between 1 and 20 times that of a solvent molecule, are presented. It is shown that for a given molecular volume and solvent dipole moment (or temperature) a spherical solute has the lowest excess chemical potential and hence the highest solubility, while a prolate solute with aspect ratio x should be more soluble than an oblate solute with aspect ratio 1∕x. For a given solute molecule, the excess chemical potential increases with increasing temperature; this same trend can be observed in hydrophobic solvation. A scaled-particle theory based on the solvent equation of state and a fitted solute-solvent interfacial tension shows excellent agreement with the simulation results over the whole range of solute elongations and volumes considered. An information-theoretic model based on the solvent density and radial distribution function is less successful, being accurate only for small solute volumes and low solvent densities." @default.
• W3103109439 created "2020-11-23" @default.
• W3103109439 creator A5043230172 @default.
• W3103109439 date "2005-10-15" @default.
• W3103109439 modified "2023-09-27" @default.
• W3103109439 title "Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard-sphere solvents" @default.
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• W3103109439 doi "https://doi.org/10.1063/1.2062027" @default.
• W3103109439 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16252956" @default.
• W3103109439 hasPublicationYear "2005" @default.
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