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A Configurational Approach to Model Triglyceride Pure Component Properties

Seilert, Julia; Flöter, Eckhard

In this contribution, a new model to predict the thermodynamic properties, namely enthalpy of fusion (ΔHf) and melting temperature (Tm), of pure triglycerides (TAGs) is presented. Different contributions to these properties could be expressed by means of repetitive structural attributes deduced from molecular structures. Carefully formulated configurational and geometrical simplifications enabled to attribute physical meaning to most of the parameters. Overall, the number of adjustable parameters is successfully minimized to less than half compared to the well‐known model proposed by Wesdorp in “Liquid‐multiple solid phase equilibria in fats: theory and experiments” (1990). Comparing both models revealed that the new model surpasses the reference model considering desirable prediction quality, thermodynamical consistency, and the number of adjustable parameters. Practical application: The successful description of the phase behavior of TAG mixtures is crucial to understand complex phenomena in fat‐based products. This objective is based on reliable predictions of pure component properties and non‐ideal mixing in liquid‐ and solid‐phases. The newly formulated model gives reliable descriptions of experimental data and predictions of unknown data of TAGs — both thermodynamically consistent. Those are of benefit as prerequisite for any meaningful effort to predict the solid‐liquid phase behavior of TAG mixtures as well as crystallization kinetics.
Published in: European Journal of Lipid Science and Technology, 10.1002/ejlt.202100010, Wiley