๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Computer simulation of solvation dynamics in several model solvents

โœ Scribed by Yi Lin; Charles D. Jonah

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
491 KB
Volume
233
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

The effect on solvation dynamics and energetics of the length and charge distribution of a model linear solvent has been determined. Solvent clustering around the ion is independent of the solvent molecule length if the solvent dipole terminus is attracted to the charged solute. In contrast, if they repel, the structure around the solute ion depends on the length of the solvent molecules and on the solute charge. The calculated solvation dynamics has two components and depends on solvent structure, The fraction of the fast relaxation component decreases with the length of the solvent molecules.

๐Ÿ“œ SIMILAR VOLUMES

Free energy of solvation from molecular
Free energy of solvation from molecular dynamics simulations for low dielectric solvents
โœ Paulo F. B. Gonรงalves; Hubert Stassen ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 103 KB

## Abstract Using molecular dynamics simulation, we present new results for the free energy of solvation for solvents with low dielectric constants (CCl~4~, CHCl~3~, benzene). The solvation free energy is computed as the sum of three contributions originated at the cavitation of the solute by the s

Solvation of ions in the gas-phase: a mo
Solvation of ions in the gas-phase: a molecular dynamics simulation
โœ Orlando M. Cabarcos; James M. Lisy ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 621 KB

Molecular dynamics simulations have been performed on the collision between a cesium ion and a cluster of twenty methanol molecules. This process, generating a solvated ion, was studied over a range (I to 25 eV> of eight collision energies. Preliminary analysis of this gas phase solvation has includ

Rotational Dynamics by NMR to Probe Solv
Rotational Dynamics by NMR to Probe Solvation of 2-Pyridone in Hydroxylic Solvents
โœ Bernard Tiffon; Jean Guillerez; Bernard Ancian ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 886 KB

## Abstract The dynamics of the molecular rotation of 2(1__H__)โ€pyridone and 1โ€methylโ€2(1__H__)โ€pyridone in toluene, carbon tetrachloride, methanol and water have been investigated at 305 K by ^13^C and ^2^H NMR. Both chemical shifts and relaxation times show that 2โ€pyridonc forms stable hydrogenโ€b

New approach to free energy of solvation
New approach to free energy of solvation applying continuum models to molecular dynamics simulation
โœ Paulo F. B. Gonรงalves; Hubert Stassen ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 244 KB

## Abstract A new approach to the calculation of the free energy of solvation from trajectories obtained by molecular dynamics simulation is presented. The free energy of solvation is computed as the sum of three contributions originated at the cavitation of the solute by the solvent, the soluteโ€so