Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents

Details Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents

2005-06-20

arxiv.org/abs/cond-mat/0506501v1

Journal of Chemical Physics 123, 154501 (2005)

Physics

Condensed Matter

Statistical Mechanics

10 pages, 10 figures

Scientific paper

10.1063/1.2062027

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 $1/5 \leq x \leq 5$, and with volumes between one and twenty 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 is observed in the case of hydrophobic solvation. To help interpret the simulation results, comparison is made with a scaled-particle theory that requires prior knowledge of a solute-solvent interfacial tension and the pure-solvent equation of state, which parameters are obtained from simulation results for spherical solutes. The theory shows excellent agreement with simulation results over the whole range of solute elongations considered.

Affiliated with

Also associated with

No associations

Rating

Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-103953