Predicting lipid eutectics using coarse-grained molecular dynamics
Cordina, Robert J. and Smith, Beccy and Tuttle, Tell (2023) Predicting lipid eutectics using coarse-grained molecular dynamics. Journal of Physical Chemistry B, 127 (47). pp. 10236-10242. ISSN 1520-6106 (https://doi.org/10.1021/acs.jpcb.3c06297)
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Abstract
Binary triacylglyceride (TAG) systems are known to exhibit non-linear/eutectic behavior and predicting this is not straightforward unless the thermodynamic properties of the constituent TAGs are known. While this kind of behavior has been shown previously using Molecular Dynamics, this was carried out using an atomistic force field, and fully saturated symmetric TAGs. In this study we simulate the changing melting point of binary unsaturated asymmetric TAG systems using a coarse-grained force field. While the simulated melting temperatures of the various TAG ratios are generally found to be less than the empirical values, the non-linear/eutectic behavior is reproduced very well for the three different binary TAG systems used. Hence, this opens up the possibility of being able to simulate the behavior of different, unknown, TAG systems.
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Item type: Article ID code: 87314 Dates: DateEvent30 November 2023Published17 November 2023Published Online26 October 2023AcceptedSubjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry
Technology and Innovation Centre > BionanotechnologyDepositing user: Pure Administrator Date deposited: 14 Nov 2023 12:09 Last modified: 28 Nov 2024 01:27 URI: https://strathprints.strath.ac.uk/id/eprint/87314