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Self-assembly formation of palm-based esters nano-emulsion: A molecular dynamics study

Rahman, Mohd Basyaruddin Abdul and Huan, Qiu-Yi and Tejo, Bimo A. and Basri, Mahiran and Salleh, Abu Bakar and Rahman, Raja Noor Zaliha Abdul (2009) Self-assembly formation of palm-based esters nano-emulsion: A molecular dynamics study. CHEMICAL PHYSICS LETTERS .

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Abstract

Palm-oil esters (POEs) are unsaturated and non-ionic esters that can be prepared by enzymatic synthesis from palm oil. Their nano-emulsion properties possess great potential to act as drug carrier for transdermal drug delivery system. A ratio of 75: 5: 20 (water/POEs/Span20) was chosen from homogenous region in the phase diagram of our previous experimental work to undergo molecular dynamics simulation. A 15 ns molecular dynamics simulation of nano-emulsion system (water/POEs/Span20) was carried out using OPLS-AA force field. The aggregations of the oil and surfactant molecules are observed throughout the simulation. After 8 ns of simulation, the molecules start to aggregate to form one spherical micelle where the POEs molecules are surrounded by the non-ionic surfactant (Span20) molecules with an average size of 4.2 +/- 0.05 nm. The size of the micelle and the ability of palm-based nano-emulsion to self-assemble suggest that this nano-emulsion can potentially use in transdermal drug delivery system.

Item Type:Article
Subjects:Physical Science > Nanophysics
Material Science > Nanostructured materials
Material Science > Nanochemistry
ID Code:8309
Deposited By:CSMNT
Deposited On:27 Feb 2010 18:28
Last Modified:27 Feb 2010 18:28

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