Title

Temperature Dependent Energies of Formation for Hydrogen-Bonded Water Clusters Using a Modified Mndo and a Statistical Mechanics Approach

Abstract

Employing a modified MNDO treatment, the hydrogen-bond energies of large water clusters are computed. Considering a statistical mechanical treatment in association with the computed results, an expression of temperature dependent formation energy for water clusters to treat varying conditions of temperature and ambient humidities is introduced. Encouragingly, predicted formation energies (energies of formation) are found to be well correlated with the classical theory of capillarity approximation for the Gibbs free energy change. Based on the predicted energies of formation, stability of water clusters is discussed as a function of cluster size.

Department(s)

Mechanical and Aerospace Engineering

Second Department

Physics

International Standard Serial Number (ISSN)

0040-4020

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1988 Elsevier, All rights reserved.


Share

 
COinS