Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

The Journal of Chemical Physics
E CouallierB Rousseau

Abstract

An artificial oil-in-water emulsion analogous to those found in bioresources or food matrices is simulated and studied experimentally. It is composed of one of the major natural free fatty acids (the oleic acid, OA) and the corresponding triacylglyceride (trioleic glyceride, or triolein, GTO). Because of the large time and length scales involved, the molecular simulations are done with the Martini force field, a coarse-grained model. This allowed us to study the water-OA-GTO system at different compositions with more than 20 000 molecules and up to 2 μs. Interfacial tension was measured using the pendant drop method and compared with molecular simulation results. We observe very good agreement at high OA concentrations and deviations up to 15% at low OA concentrations. The water solubility in the lipid phase is in fair agreement with experiments, between 0.03 and 0.32 mol/l, rising with the OA content. The area occupied by OA and GTO at the interface between water and the pure product fitted with experimental data (AOA = 36.6 Å2 and AGTO = 152.1 Å2). The consistency between simulation and experimental results allowed a structural analysis of the interface. A bilayer structure of the lipids at the water/oil interface is proposed...Continue Reading

References

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Citations

Jan 1, 2019·Comprehensive Reviews in Food Science and Food Safety·Gang ChenOsvaldo H Campanella
Feb 21, 2019·The Journal of Physical Chemistry. B·Carlos Nieto-Draghi, Bernard Rousseau
Sep 4, 2021·Angewandte Chemie·Saman HosseinpourWolfgang Peukert

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