Triacylglyceride melting point determination using coarse-grained molecular dynamics

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Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2023) Triacylglyceride melting point determination using coarse-grained molecular dynamics. Journal of Computational Chemistry, 44 (21). pp. 1795-1801. ISSN 0192-8651 (https://doi.org/10.1002/jcc.27128)

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Abstract

This study is carried out using the COGITO force field to determine whether the thermodynamic melting point of pure triacylglyceride crystals can be predicted using molecular dynamics simulations. The triacylglycerides used in this study are both saturated and unsaturated, as well as symmetrical and asymmetrical, to test the robustness of both the force field and the direct heating methodology described in this paper. Given the nonequilibrium nature of a melting system, a larger number of simulations are required to ensure that the results are sufficiently converged, that is, with little fluctuation and a small confidence interval. The study also highlights the importance of the presence of defects, in this case as voids, to lower the melting nucleation energy barrier of the crystals and avoid superheating of the systems being tested. The size of these defects is much larger than what would be found in a physical crystal, however, the simple and robust procedure that was developed allows the accurate prediction of melting points of the different triacylglycerides.

  • Item type:Article
    ID code:85387
    Dates:
    Date
    Event
    5 August 2023
    Published
    10 May 2023
    Published Online
    21 April 2023
    Accepted
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:04 May 2023 09:41
    Last modified:12 Dec 2024 14:43
    URI:https://strathprints.strath.ac.uk/id/eprint/85387
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