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Tristearin bilayers: structure of the aqueous interface and stability in the presence of surfactants

Hughes, Zak E. and Walsh, Tiffany R. 2015, Tristearin bilayers: structure of the aqueous interface and stability in the presence of surfactants, RSC Advances, vol. 5, pp. 49933-49943, doi: 10.1039/c5ra09192f.

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Title Tristearin bilayers: structure of the aqueous interface and stability in the presence of surfactants
Author(s) Hughes, Zak E.ORCID iD for Hughes, Zak E. orcid.org/0000-0003-2166-9822
Walsh, Tiffany R.ORCID iD for Walsh, Tiffany R. orcid.org/0000-0002-0233-9484
Journal name RSC Advances
Volume number 5
Start page 49933
End page 49943
Total pages 11
Publisher Royal Society of Chemistry
Place of publication Cambridge, Eng.
Publication date 2015
ISSN 2046-2069
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
SODIUM DODECYL-SULFATE
MOLECULAR-DYNAMICS SIMULATIONS
SOLID LIPID NANOPARTICLES
COARSE-GRAINED MODEL
FORCE-FIELD
PHASE-BEHAVIOR
MICROEMULSION FORMATION
CERAMIDE BILAYERS
DRUG-DELIVERY
DETERGENCY
Summary We report results of atomistic molecular dynamics simulations of an industrially-relevant, exemplar triacylglycerol (TAG), namely tristearin (TS), under aqueous conditions, at different temperatures and in the presence of an anionic surfactant, sodium dodecylbenzene sulphonate (SDBS). We predict the TS bilayers to be stable and in a gel phase at temperatures of 350 K and below. At 370 K the lipid bilayer was able to melt, but does not feature a stable liquid-crystalline phase bilayer at this elevated temperature. We also predict the structural characteristics of TS bilayers in the presence of SDBS molecules under aqueous conditions, where surfactant molecules are found to spontaneously insert into the TS bilayers. We model TS bilayers containing different amounts of SDBS, with the presence of SDBS imparting only a moderate effect on the structure of the system. Our study represents the first step in applying atomistic molecular dynamics simulations to the investigation of TAG-aqueous interfaces. Our results suggest that the CHARMM36 force-field appears suitable for the simulation of such systems, although the phase behaviour of the system may be shifted to lower temperatures than is the case for the actual system. Our findings provide a foundation for further simulation studies of the TS-aqueous interface.
Language eng
DOI 10.1039/c5ra09192f
Field of Research 030304 Physical Chemistry of Materials
030402 Biomolecular Modelling and Design
030704 Statistical Mechanics in Chemistry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2015, Royal Society of Chemistry
Free to Read? Yes
Persistent URL http://hdl.handle.net/10536/DRO/DU:30074632

Document type: Journal Article
Collections: Institute for Frontier Materials
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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.