Abd Rahman, Mohd Basyaruddin and Mohd Latif, Muhammad Alif and Basri, Mahiran and Salleh, Abu Bakar and Raja Abdul Rahman, Raja Noor Zaliha (2008) Molecular dynamics simulation of palm-based nano-emulsion system. In: 9th WSEAS International Conference on Mathematics & Computers in Biology & Chemistry (MCBC '08), June 24-26, 2008, Bucharest, Romania.
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Official URL: http://portal.acm.org/ft_gateway.cfm?id=1403992&ty...
Nano-emulsions of oleyl oleate posses the potential to act as penetration enhancers in pharmaceutical applications. However, information on the phase behavior of oleyl oleate nano-emulsions which obtained through laboratory experiments was insufficient to describe the structural mechanism of the self-assembled system. In this research, the structural and dynamical properties of the palm-based nano-emulsions to act as penetration enhancer were studied by computer simulations. The structural and dynamical information of the nano-emulsions were obtained using molecular dynamics (MD) simulation method. The nano-emulsions system comprised of oleyl oleate (oil) with Span20 and Tween80 as the non-ionic surfactants was simulated in the presence of water molecules (oil-in-water system). The effect of lipid composition in the nano-emulsions system was determined by 5 series of MD simulations up to 2.5 ns. The simulation results showed that different shapes of the nano-emulsions were formed as the composition of oil was increased. The critical micelle concentration was found at 20% – 30% of lipid composition while the higher concentrations lead to the formation of lamellar system. Larger system with random initial configuration was used to simulate the self-assembly characteristics of the nano-emulsions system. The aggregation and disaggregation of the oil and surfactant molecules were observed throughout the simulation.
|Item Type:||Conference or Workshop Item (Paper)|
|Keyword:||Molecular dynamics, palm-based, nano-emulsion, micelle, self-assembly|
|Faculty or Institute:||Faculty of Science|
|Deposited By:||Samsida Samsudin|
|Deposited On:||23 Dec 2010 15:30|
|Last Modified:||23 Dec 2010 15:32|
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