Self-assembly of Palm Kernel Oil Wax Esters in Aqueous Media: A Molecular Dynamics Study

  •  Roghayeh Abedi Karjiban    
  •  Qiu-Yi Huan    
  •  Mohd Basyaruddin Abdul Rahman    
  •  Mahiran Basri    
  •  Bimo Ario Tejo    


Experimentally determined phase diagram of palm kernel oil-based wax esters (PKOEs) nano-emulsion was selected to explore an atomic insight into the self-assembly of PKOEs nano-emulsion using molecular dynamics (MD) simulation technique. A model system including PKOEs molecules and nonionic Tween80 surfactant in aqueous solution was prepared. We used MD to explore a detail atomic insight into the self-assembly process of and the shape of the micelle formed. MD simulation was performed for 20 ns. MD results involving the radius of gyration, the solvent accessible surface areas, the number of clusters formed, and the moment of inertia analysis revealed that the model prepared showed a stable prolate ellipsoid shape. 


This work is licensed under a Creative Commons Attribution 4.0 License.
  • ISSN(Print): 1916-9698
  • ISSN(Online): 1916-9701
  • Started: 2009
  • Frequency: semiannual

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