Molecular dynamics simulation of palm-based nano-emulsion system
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 sel...
| Main Authors: | , , , , |
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| Format: | Conference or Workshop Item |
| Language: | English |
| Published: |
2008
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| Online Access: | http://psasir.upm.edu.my/id/eprint/8871/ http://psasir.upm.edu.my/id/eprint/8871/1/Molecular%20dynamics%20simulation%20of%20palm-based%20nano-emulsion%20system.pdf |
| _version_ | 1848840992248037376 |
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| author | Abdul Rahman, Mohd Basyaruddin Mohd Latif, Muhammad Alif Basri, Mahiran Salleh, Abu Bakar Raja Abdul Rahman, Raja Noor Zaliha |
| author_facet | Abdul Rahman, Mohd Basyaruddin Mohd Latif, Muhammad Alif Basri, Mahiran Salleh, Abu Bakar Raja Abdul Rahman, Raja Noor Zaliha |
| author_sort | Abdul Rahman, Mohd Basyaruddin |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-15T07:36:09Z |
| format | Conference or Workshop Item |
| id | upm-8871 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T07:36:09Z |
| publishDate | 2008 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-88712016-09-02T04:19:24Z http://psasir.upm.edu.my/id/eprint/8871/ Molecular dynamics simulation of palm-based nano-emulsion system Abdul Rahman, Mohd Basyaruddin Mohd Latif, Muhammad Alif Basri, Mahiran Salleh, Abu Bakar Raja Abdul Rahman, Raja Noor Zaliha 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. 2008-06-24 Conference or Workshop Item PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/8871/1/Molecular%20dynamics%20simulation%20of%20palm-based%20nano-emulsion%20system.pdf Abdul 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. (pp. 112-117). |
| spellingShingle | Abdul Rahman, Mohd Basyaruddin Mohd Latif, Muhammad Alif Basri, Mahiran Salleh, Abu Bakar Raja Abdul Rahman, Raja Noor Zaliha Molecular dynamics simulation of palm-based nano-emulsion system |
| title | Molecular dynamics simulation of palm-based nano-emulsion system |
| title_full | Molecular dynamics simulation of palm-based nano-emulsion system |
| title_fullStr | Molecular dynamics simulation of palm-based nano-emulsion system |
| title_full_unstemmed | Molecular dynamics simulation of palm-based nano-emulsion system |
| title_short | Molecular dynamics simulation of palm-based nano-emulsion system |
| title_sort | molecular dynamics simulation of palm-based nano-emulsion system |
| url | http://psasir.upm.edu.my/id/eprint/8871/ http://psasir.upm.edu.my/id/eprint/8871/1/Molecular%20dynamics%20simulation%20of%20palm-based%20nano-emulsion%20system.pdf |