The role of the attractive and the repulsive interactions in the nonpolar solvation dynamics in simple fluids from the gas-like to the liquid-like densities

1999 ◽  
Vol 111 (9) ◽  
pp. 4169-4185 ◽  
Author(s):  
T. Yamaguchi ◽  
Y. Kimura ◽  
N. Hirota
Keyword(s):  
Solvation Dynamics ◽  
Simple Fluids ◽  
Repulsive Interactions ◽  
Nonpolar Solvation

Picosecond Solvation Dynamics in Nanoconfinement: Role of Water and Host–Guest Complexation

2018 ◽  
Vol 122 (14) ◽  
pp. 3996-4005 ◽  
Author(s):  
Suman Biswas ◽  
Santanu Santra ◽  
Semen Yesylevskyy ◽  
Jyotirmay Maiti ◽  
Madhurima Jana ◽  
...  
Keyword(s):  
Solvation Dynamics

scholarly journals Role of Dispersion Attraction in Differential Geometry Based Nonpolar Solvation Models

2015 ◽  
Vol 3 (1) ◽  
Author(s):  
Zhan Chen
Keyword(s):  
Differential Geometry ◽  
Electrostatic Interactions ◽  
Polar Component ◽  
Great Success ◽  
Free Energies ◽  
Dispersion Interactions ◽  
Solvation Models ◽  
Nonpolar Solvation ◽  
Solvation Analysis

AbstractDifferential geometry (DG) based solvation models have shown their great success in solvation analysis by avoiding the use of ad hoc surface definitions, coupling the polar and nonpolar free energies, and generating solvent-solute boundary in a physically self-consistent fashion. Parameter optimization is a key factor for their accuracy, predictive ability of solvation free energies, and other applications. Recently, a series of efforts have been made to improve the parameterization of these new implicit solvent models. In thiswork, we aim at studying the role of dispersion attraction in the parameterization of our DG based solvation models. To this end, we first investigate the necessity of van derWaals (vdW) dispersion interactions in the model and then carry out systematic parameterization for the model in the absence of electrostatic interactions. In particular, we explore how the changes in Lennard-Jones (L-J) potential expression, its decomposition scheme, and choices of some fixed parameter values affect the optimal values of other parameters as well as the overall modeling error. Our study on nonpolar solvation analysis offers insights into the parameterization of nonpolar components for the full DG based models by eliminating uncertainties from the electrostatic polar component. Therefore, it can be regarded as a step towards better parameterization for the full DG based model.

Solvation dynamics: The role of hydrogen bonding

1998 ◽  
Vol 108 (15) ◽  
pp. 6347-6352 ◽  
Author(s):  
G. Sesé ◽  
J. A. Padró
Keyword(s):  
Hydrogen Bonding ◽  
Solvation Dynamics
Sign in / Sign up

Export Citation Format

Share Document