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The use of molecular modelling in studying pitch deposition

Citation

Stack, KR and Yates, BF, The use of molecular modelling in studying pitch deposition, Appita Journal, 61, (3) pp. 203-227. ISSN 1038-6807 (2008) [Refereed Article]

Abstract

Molecular modelling is proving to be a useful tool in understanding the fundamental interactions between molecules and surfaces. With the use of the supercomputer at Australian National University (ANU) calculations on quite large molecules such as triglycerides and polymers can be made. The effect of the chemical structure of different fixatives on the interaction with the various components within pitch can be understood with the use of molecular modelling. Care is needed in choosing the most appropriate method to model the interactions. Geometry optimisation at the higher level of theory using quantum mechanics is needed. Comparison of different quantum mechanical methods yielded similar results indicating that the methods using the less computing power would be adequate in helping to gain a more fundamental understanding of the interactions that occur between various fixatives and pitch.

Item Details

Item Type:Refereed Article
Research Division:Chemical Sciences
Research Group:Physical Chemistry (incl. Structural)
Research Field:Structural Chemistry and Spectroscopy
Objective Division:Expanding Knowledge
Objective Group:Expanding Knowledge
Objective Field:Expanding Knowledge in the Chemical Sciences
Author:Stack, KR (Dr Karen Stack)
Author:Yates, BF (Professor Brian Yates)
ID Code:55266
Year Published:2008
Deposited By:Chemistry
Deposited On:2009-03-08
Last Modified:2015-02-05
Downloads:0

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