Show simple item record

dc.contributor.authorHughes, Zak E.
dc.contributor.authorWalsh, T.R.
dc.date.accessioned2018-05-21T11:04:52Z
dc.date.available2018-05-21T11:04:52Z
dc.date.issued2015-05-29
dc.identifier.citationHughes ZE and Walsh TR (2015) Tristearin bilayers: structure of the aqueous interface and stability in the presence of surfactants. RSC Advances. 5: 49933-49943.en_US
dc.identifier.urihttp://hdl.handle.net/10454/15962
dc.descriptionYesen_US
dc.description.abstractWe 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.en_US
dc.description.sponsorshipveskien_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttp://dx.doi.org/10.1039/C5RA09192Fen_US
dc.rights© 2015 RSC. Full-text reproduced in accordance with the publisher’s selfarchiving policy.en_US
dc.subjectMolecular simulation; Lipids; Fats; Triacylglycerolsen_US
dc.titleTristearin bilayers: structure of the aqueous interface and stability in the presence of surfactantsen_US
dc.status.refereedYesen_US
dc.date.Accepted2015-05-29
dc.date.application2015-05-29
dc.typeArticleen_US
dc.type.versionPublished versionen_US
refterms.dateFOA2018-07-29T01:42:03Z


Item file(s)

Thumbnail
Name:
c5ra09192f.pdf
Size:
1.547Mb
Format:
PDF
Description:
To keep suppressed
Thumbnail
Name:
Hughes_RSC_Advances.pdf
Size:
1.608Mb
Format:
PDF

This item appears in the following Collection(s)

Show simple item record