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

  • Author / Creator
    Szewczyk, Paulina
  • 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.

  • Subjects / Keywords
  • Graduation date
  • Type of Item
  • Degree
    Master of Science In Chemical Engineering
  • DOI
  • License
    This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.
  • Language
  • Institution
    University of Alberta
  • Degree level
  • Department
    • Department of Chemical and Materials Engineering
  • Supervisor / co-supervisor and their department(s)
    • Dr. Choi, Phillip (Department of Chemical and Materials Engineering)
  • Examining committee members and their departments
    • Dr. Choi, Phillip (Department of Chemical and Materials Engineering)
    • Dr. Tang, Tian (Department of Mechanical Engineering)
    • Dr. Zhang, Hao (Department of Chemical and Materials Engineering)