COMPUTER SIMULATION STUDIES OF THE HYDROPHOBIC EFFECT.

Title: COMPUTER SIMULATION STUDIES OF THE HYDROPHOBIC EFFECT.
Identifier: AAI8423096
identifier: 8423096
Creator: RAVISHANKER, GANESAN.
Contributor: David Beveridge
Date: 1984
Language: English
Publisher: City University of New York.
Subject: Chemistry, Physical
Abstract: The tendency of apolar solutes to aggregate spontaneously in aqueous solution is presently recognized as one of the primary organizing principles in structural biochemistry and biology, and is widely known as the hydrophobic effect. The major objective of this dissertation research is to characterize the hydrophobic effect at the molecular level using computer simulation techniques. It is essential to understand the hydration of a single apolar species in order to make conclusions on the hydrophobic effect. In this study, we performed large scale Monte Carlo computer simulation studies on methane, a representative aliphatic molecule, and benzene, a representative aromatic molecule, in water. The results emerging from this dissertation research supports the recent experimental evidence that solvent-separated hydrophobic interaction plays an important role in the description of hydrophobic interaction. The results on hydrophobic interaction between benzenes suggests interesting stacking mechanisms for pi-cloud systems.
Type: dissertation
Source: PQT Legacy CUNY.xlsx
degree: Ph.D.
Program: Chemistry