The theoretical study of the solvophobic interaction.

概要

論文の詳細を見る
The relation between a solvophobic interaction (SI) and a solute–solute radial distribution function is discussed. The SI is defined as the difference between the indirect part of the solute–solute potential of the mean force in a solvent and that in a "homomorphic" solvent. It was calculated using the RHNC-like integral equation of RISM-1 for a dilute solution of hard spheres in a solvent composed of polar hard dumb-bells. The existence of a SI was comfirmed in a simple system. The SI in this system proved to have originated from the effect of a dipole–dipole interaction between solvent molecules making the excluded volume of the solute molecules small. It was found that the strength of a SI decreases with increasing temperature. It was also shown that Ben-Nairn's measure [<I>J. Chem. Phys.</I>, <B>54</B>, 1387 (1971)] gives an incorrect conclusion with respect to the temperature dependence of the SI of this system because it includes an excess factor irrelevant to a SI.
公益社団法人日本化学会の論文