Molecular dynamics simulation of palm-based nano-emulsion system
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), 24-26 June 2008, Bucharest, Romania.
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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.
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