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\begin{document}

\title{Revisiting a model to predict pure triglyceride thermodynamic
properties: parameter optimization and performance}



\author[1]{Julia Seilert}%
\author[2]{Arun Moorthy}%
\author[3]{Anthony Kearsley}%
\author[1]{Eckhardt Flöter}%
\affil[1]{Technical University of Berlin}%
\affil[2]{National Institute of Standards and Technology Material Measurement Laboratory}%
\affil[3]{National Institute of Standards and Technology Applied and Computational Mathematics Division}%


\vspace{-1em}



  
  \date{May 08, 2024}


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\begin{abstract}
In 1990, a well-known model to predict pure component properties of
triglycerides was presented by Wesdorp in ``Liquid-multiple solid phase
equilibria in fats: theory and experiments'' and has been shown to
perform well despite making thermodynamically inconsistent predictions
for certain test cases. In this study, the underlying parameter set is
improved to deliver more physically consistent predictions, i.e.,
increasing melting point and enthalpy of fusion with increasing
stability of the polymorphs, without deterioration of the primary model
quality to describe the available experimental data. Interestingly, when
a curated dataset containing only thermodynamically consistent data is
compared to a broader dataset, it appears that the model's efficacy is
highly dependent on the quantity of data, specifically the number of
unsaturated triglycerides data. Quality and thermodynamic consistency of
model predictions and the condition of a reliable description of
monoacid triglycerides as a subset is discussed, addressing a potential
interdependence.%
\end{abstract}%



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