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Molecular dynamics simulation of oleyl oleate swollen micelles system


Abdul Rahman, Mohd Basyaruddin and Mohammad Latif, Muhammad Alif and Basri, Mahiran and Salleh, Abu Bakar and Raja Abdul Rahman, Raja Noor Zaliha (2010) Molecular dynamics simulation of oleyl oleate swollen micelles system. Molecular Simulation, 36 (5). pp. 403-407. ISSN 0892-7022; ESSN: 1029-0435

Abstract / Synopsis

Problems with transdermal drug delivery were directly associated with the skin barrier which is the lipid bilayer at the stratum corneum. Chemical penetration enhancers such as swollen micelles that formed from the solubilisation of the surfactants in the nano-emulsion system could provide an effective solution. However, the structural properties of swollen micelles from nano-emulsions of palm-oil esters, whose behaviour is related to colloidal systems, have not been studied in great detail. In this paper, we report on the use of molecular dynamics (MD) simulations to investigate the structural properties of swollen micelles of oleyl oleate (OE). Five series of 10 ns MD simulations were performed at different micelle compositions to determine the structural evolution of OE/Span20 (S20) swollen micelles. We also carried out four MD simulations on the structure of S20, OE/S20, Tween80 (T80) and OE/T80 micelles to study the effect of different surfactants and the addition of OE into the systems. The shapes of the swollen micelles were observed to vary by the difference in the micelle composition, the surfactants used and the addition of OE. The results were correlated with published theory, and consistent with experimental results on the phase behaviour of the nano-emulsion system.

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Additional Metadata

Item Type: Article
Divisions: Faculty of Science
Institute of Bioscience
DOI Number:
Publisher: Taylor & Francis
Keywords: Molecular dynamics; Oleyl oleate; Swollen micelle; Nano-emulsions
Depositing User: Nida Hidayati Ghazali
Date Deposited: 01 Aug 2012 01:19
Last Modified: 02 Sep 2016 04:28
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