Molecular Dynamics Simulation of Membrane in Room Temperature Ionic Liquids
Journal of Advanced Research in Fluid Mechanics and Thermal Sciences
Volume 42 No. 1, February 2018, Pages 38-45
Soong Guan Theng1, Khairulazhar Jumbri2, Mohd Dzul Hakim Wirzal1,*
1Chemical Engineering Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 32610 Perak, Malaysia
2Department of Fundamental and Applied Sciences Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 32610 Perak, Malaysia
*Corresponding author: firstname.lastname@example.org
Molecular dynamics, polyvinylidene difluoride, ionic liquids, membrane
The polyvinylidene fluoride (PVDF) membrane has been a popular material in membrane separation process. In this work, molecular dynamic (MD) simulation was done on the PVDF membrane with 100 wt% water, 100 wt% 1,3-dialkylimidazolium bromide ([C2bim]Br) ionic liquid (IL), 100 wt% heptane and 50 wt% IL at GROningen MAchine for Chemical Simulations (GROMACS). The results were evaluated based on potential energy, root mean square deviation (RMSD), root mean square fluctuation (RMSF), radial distribution function (RDF) and contact angle. The stability and interaction of PVDF were evaluated. Results reveal that PVDF has a stronger interaction to [C2bim]+ cation compared to water, heptane and bromine anion. At high concentration of IL, potential energy and RMSD were lower. RDF reveals that [C2bim]+ cation is dominant at short distance (less than 1 nm), indicating that strong interaction of cation with PVDF. Contact angle analysis proved that PVDF membrane is a hydrophobic and oleophilic membrane. IL has a good wettability characteristic on PVDF at high concentration and vice versa. Molecular dynamics (MD) simulation is an effective tool whose results can be used as reference prior to further experimental approach.
CITE THIS ARTICLE
Theng, Soong Guan, et al. “Molecular Dynamics Simulation of Membrane in Room Temperature Ionic Liquids.” Journal of Advanced Research in Fluid Mechanics and Thermal Sciences 42.1 (2018): 38-45.
Theng, S. G., Jumbri, K., & Wirzal, M. D. H. (2018). Molecular Dynamics Simulation of Membrane in Room Temperature Ionic Liquids. Journal of Advanced Research in Fluid Mechanics and Thermal Sciences, 42(1), 38-45.
Theng, Soong Guan, Khairulazhar Jumbri, and Mohd Dzul Hakim Wirzal. “Molecular Dynamics Simulation of Membrane in Room Temperature Ionic Liquids.” Journal of Advanced Research in Fluid Mechanics and Thermal Sciences 42, no. 1 (2018): 38-45.
Theng, S.G., Jumbri, K. and Wirzal, M.D.H., 2018. Molecular Dynamics Simulation of Membrane in Room Temperature Ionic Liquids. Journal of Advanced Research in Fluid Mechanics and Thermal Sciences, 42(1), pp.38-45.
Theng, SG, Jumbri, K, Wirzal, MDH. Molecular Dynamics Simulation of Membrane in Room Temperature Ionic Liquids. Journal of Advanced Research in Fluid Mechanics and Thermal Sciences. 2018;42(1):38-45.
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