𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The entropy driven hydrophobic effect as a function of solute—solvent interactions. A molecular dynamics study

✍ Scribed by Pavel Jungwirth; Rudolf Zahradník

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
519 KB
Volume
217
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The character of the water-induced interaction between two non-polar solutes as a function of the solute-solvent attraction and the solute size is studied via a molecular dynamics simulation. The results are quantified in terms of the solvent-induced potential of mean association/disscciation, the entropic part of which is explicitly evaluated, and the solute osmotic second virial coefficient.

📜 SIMILAR VOLUMES

Effects of solute–solvent interactions a
Effects of solute–solvent interactions and acid catalysis on the rotational barriers in polarized ethylenes. The significance of large entropies of activation as measured by dynamic NMR
✍ Ulf Berg; Ulf Sjöstrand 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 621 KB

## Abstract Complete ^1^H NMR bandshape analysis has been used to study the rotational barrier around the carbon–carbon double bond in two types of polarized ethylenes; on the one hand for planar ketene mercaptals (A), for which the hindered rotation over the 90 degrees twisted transition state is

Solvent Effect on the NMR Chemical Shiel
Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory
✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t

Spirooxazines as a molecular probe for t
Spirooxazines as a molecular probe for the study of matrix-assisted laser desorption/ionization processes. Part I: Study of the interaction effect between the molecular probe and the matrix
✍ P. J. Calba; J. F. Muller; A. Hachimi; P. Laréginie; R. Guglielmetti 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 1 views

In a search for a better understanding of the desorption/ionization process in matrix-assisted laser desorption/ionization (MALDI), photochromic systems such as spirooxazines have been studied by Fourier transform ion cyclotron resonance mass spectrometry coupled with a laser interface. These compou

A molecular analysis of the vibrational
A molecular analysis of the vibrational energy relaxation mechanism of the CN− ion in water based upon path integral influence functional theory combined with a dipole expansion of the solute–solvent interaction
✍ Yoshiyuki Okamoto; Taiji Mikami; Noriyuki Yoshii; Susumu Okazaki 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 660 KB

The molecular mechanism of vibrational energy relaxation of the CN -ion in water has been investigated using path integral influence functional theory combined with a dipole expansion of the solute-solvent interaction. First, in order to find out which solvent water molecules contribute most to the