Membrane Simulation in Room Temperature Ionic Liquid and Oil using Molecular Dynamic

Soong Guan Then; Khairulazhar Jumbri; Mohd Dzul Hakim Wirzal

Authors

Soong Guan Then Chemical Engineering Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 32610 Perak, Malaysia
Khairulazhar Jumbri Department of Fundamental and Applied Sciences Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 32610 Perak, Malaysia
Mohd Dzul Hakim Wirzal Chemical Engineering Department, Universiti Teknologi PETRONAS, Bandar Seri Iskandar, 32610 Perak, Malaysia

Keywords:

Molecular dynamics , polyvinylidene difluoride , ionic liquids , membrane

Abstract

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.