NDLI: Estimating Thermodynamic Properties of Pure Triglyceride Systems Using the Triglyceride Property Calculator

Content Provider	Springer Nature Link
Author	Moorthy, Arun S. Liu, Rong Mazzanti, Gianfranco Wesdorp, Leendert H. Marangoni, Alejandro G.
Copyright Year	2016
Abstract	To date, the most comprehensive model for predicting thermodynamic properties of pure triglycerides was presented by Wesdorp in “Liquid-multiple solid phase equilibria in fats: theory and experiments” (1990). In this paper, we present (1) corrections to the published model, as well as (2) a software implementation of the model for numerical assessment. The software tool, Triglyceride Property Calculator (TPC), uses a semi-empirical model to estimate the enthalpy of fusion and melting temperature for a given triglyceride based on its molecular composition and polymorphic form. These estimates are compared to experimentally collected data when available. The web application is available at http://www.crcfoodandhealth.com (under research tools) and through the AOCS Lipid Library. The quality of estimates is characterized according to defined counting metrics and presented for TAG subcategories. Additionally, the extrapolative value of the TPC is assessed by checking for consistency with underlying thermodynamic constraints. The current TPC implementation is effective in describing experimentally collected melting point data, with greater than 91% of the fitted values falling within 10% of the actual data. The TPC is also very good at describing collected enthalpy data. The underlying semi-empirical model and parameter set perform well in ensuring enthalpy predictions are thermodynamically consistent, however, extrapolated melting temperatures appear unreliable. Developing models and parameter sets that ensure thermodynamic consistency is a priority with future TPC iterations.
Starting Page	187
Ending Page	199
Page Count	13
File Format	PDF
ISSN	0003021X
Journal	Journal of the American Oil Chemists' Society
Volume Number	94
Issue Number	2
e-ISSN	15589331
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-12-30
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Empirical modeling Numerical simulation Solid–liquid equilibrium Triglyceride properties Industrial Chemistry/Chemical Engineering Biomaterials Agriculture Food Science Biotechnology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Chemical Engineering

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