Please Note:

The Open Access Repository will be moving to a new authentication system on the 1st of November.

From this date onwards, account holders will be required to login using their University of Tasmania credentials.
If your current repository username differs from your University username, please email so we can update these details on your behalf.

Due to the change, there will be a short outage of the repository from 9am on the morning of the 1st of November

Open Access Repository

The use of molecular modelling in studying pitch deposition


Downloads per month over past year

Stack, KR and Yates, BF (2008) The use of molecular modelling in studying pitch deposition. Appita Journal, 61 (3). pp. 203-208. ISSN 1038-6807

Vol_61_No_3_May...pdf | Download (205kB)
Available under University of Tasmania Standard License.


Molecular modelling is proving to be a useful tool in understanding the fundamental interactions between molecules and surfaces. With the use of the super-computer 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 Type: Article
Keywords: pitch deposition, molecular modelling, wood extractives, fixatives
Journal or Publication Title: Appita Journal
Page Range: pp. 203-208
ISSN: 1038-6807
Additional Information:

Copyright © 2008 Appita

Date Deposited: 18 Nov 2008 00:54
Last Modified: 18 Nov 2014 03:31
Item Statistics: View statistics for this item

Actions (login required)

Item Control Page Item Control Page