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Permanent link (DOI): https://doi.org/10.7939/R3P01F

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Study of the phase behavior of triacylglycerols using molecular dynamics simulation. Open Access

Descriptions

Other title
Subject/Keyword
dynamics
triacylglycerols
phase
molecular
behavior
simulation
Type of item
Thesis
Degree grantor
University of Alberta
Author or creator
Szewczyk, Paulina
Supervisor and department
Dr. Choi, Phillip (Department of Chemical and Materials Engineering)
Examining committee member and department
Dr. Zhang, Hao (Department of Chemical and Materials Engineering)
Dr. Tang, Tian (Department of Mechanical Engineering)
Dr. Choi, Phillip (Department of Chemical and Materials Engineering)
Department
Department of Chemical and Materials Engineering
Specialization

Date accepted
2010-09-28T15:49:37Z
Graduation date
2010-11
Degree
Master of Science In Chemical Engineering
Degree level
Master's
Abstract
In the present work, we focused our attention on triacylglycerols. Their phase behavior strongly influences production processes of products based on fats and oils. However, the mechanisms controlling such behavior are not well understood. Hence, we decided to utilize computer simulation to gain more understanding in this matter. Using molecular dynamics simulation, we tried to mimic the thermal transition of triacylglycerols from liquid to solid state in order to shed more light on the crystallization of these species. The main conclusions are that due to the large time scale of the crystallization process, computer resources and time available for this work were not sufficient to simulate the full phase transition of triacylglycerols. Nevertheless, we managed to observe the first structural changes that drive the crystallization, i.e., the strong tendency of oxygen atoms to group and isolate themselves from the hydrocarbon chains. The successfully created molecular models are now ready for further investigations.
Language
English
DOI
doi:10.7939/R3P01F
Rights
License granted by Paulina Szewczyk (szewczyk@ualberta.ca) on 2010-09-27T21:58:39Z (GMT): Permission is hereby granted to the University of Alberta Libraries to reproduce single copies of this thesis and to lend or sell such copies for private, scholarly or scientific research purposes only. Where the thesis is converted to, or otherwise made available in digital form, the University of Alberta will advise potential users of the thesis of the above terms. The author reserves all other publication and other rights in association with the copyright in the thesis, and except as herein provided, neither the thesis nor any substantial portion thereof may be printed or otherwise reproduced in any material form whatsoever without the author's prior written permission.
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