Thesis
Force field development and molecular dynamics simulations of triacylglycerides
- Creator
- Rights statement
- Awarding institution
- University of Strathclyde
- Date of award
- 2023
- Thesis identifier
- T16683
- Person Identifier (Local)
- 201981917
- Qualification Level
- Qualification Name
- Department, School or Faculty
- Abstract
- Fat bloom in chocolate is a major cause of concern for any chocolate manufacturer, however, the mechanism for this phenomenon is often poorly understood, or there could be various mechanisms acting simultaneously. It is known that fat bloom occurs when fat crystals crystallise in an uncontrolled fashion, which can occur when triacylglycerides (TAGs) which are present in the chocolate fat phase interact with other, different, TAGs which migrate from the chocolate filling or inclusions, such as nuts, to the chocolate surface. Understanding how these TAGs interact would thus help a chocolate manufacturer design better fat bloom-stable products. One approach to this would be to simulate such interactions, which is the subject of this thesis. The main results in this thesis centre around the development and application of the COarse-Grained Interchangeable Triacylglyceride-Optimised (COGITO) molecular dynamics (MD) force field (FF) for the simulation of TAGs. COGITO was developed using both a bottom-up approach (building on atomistic simulations described in the first part of this work) and a top-down approach (parameterising the FF against empirical measurements), including the use of machine learning techniques to speed up the parameter optimisation process. The FF has been shown to be suitable for both saturated and unsaturated TAGs, including TAGs which were not used during the parameterisation process. This included the simulation of macroscopic properties such as crystalline and liquid densities, and thermodynamic properties such as the melting point of a range of TAG crystals, as pure or binary systems. New, computationally rapid, metrics have also been developed to determine the crystallinity, or not, of such molecules, as well as to distinguish between polymorphs, all of which can be used to monitor the evolution of MD simulations easily. COGITO has been shown to be a suitable FF for the efficient simulations of TAGs. This can now be used to simulate the interactions of different TAGs, originating from the chocolate fat phase and any fillings, to determine the stability, or otherwise, of such fat systems.
- Advisor / supervisor
- Tuttle, Tell
- Smith, Beccy
- Resource Type
- Note
- Previously held under moratorium from 30th August 2023 until 1st September 2025.
- DOI
- Funder
- Embargo Note
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File | 2023-08-30 | Embargo |