AbstractsChemistry

Simulation of Crystallization of Cocoa Butter

by Liv Bjerg Lillevang




Institution: Roskilde University
Department:
Year: 2015
Keywords: Cocoa Butter; Chocolate; Crystallization; Molecular Dynamics
Record ID: 1121241
Full text PDF: http://rudar.ruc.dk/handle/1800/18455


Abstract

The different crystal structures of cocoa butter are of great interest because it determines if chocolate have the right crunch, glossy look and melting temperature. The different crystal phases have different properties and therefore further knowledge on the subject is of interest. This paper addresses this field by use of molecular dynamics. By attempting to recreate a simulation model made by Sum et al. (2003), we try to look at the behavior of the three triacylglycerols POS, POP and SOS, which are the main components in cocoa butter. We did not successfully manage to recreate the right temperature dependence for the density at atmospheric pressure. Instead our densities were far too high and did not increase as much as expected while lowering the temperature. Furthermore we did not achieve the same viscous properties as found experimentally. The simulations made in this project showed that even after long equilibration time at high temperature the mixture were still partly crystallized. This suggests that there is a problem in our model and most likely with our parameters for the intra- or/and intermolecular potentials. Disregarding this problem we made a way of cooling the mixture down in steps to be able to study the crystallization of triacylglycerols at different cooling rates.