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7038257 
Journal Article 
Molecular Dynamics Simulation of Membrane in Room Temperature Ionic Liquids 
Theng, SG; Bin Jumbri, K; Wirzal, MDH; , 
2017 
AMER INST PHYSICS 
MELVILLE 
WOS:000417349600133 
The polyvinylidene difluoride (PVDF) membrane has been a popular material in membrane separation process. In this work, molecular dynamic simulation was done on the PVDF membrane with 100 wt% IL and 50 wt% IL in GROningen MAchine for Chemical Simulations (GROMACS). The results was evaluated based on potential energy, root mean square deviation (RMSD) and radial distribution function (RDF). The stability and interaction of PVDF were evaluated. Results reveal that PVDF has a stronger interaction to [C2bim]+ cation compared to water and bromine anion. Both potential energy and RMSD were lower when the weight percentage of IL is higher. This indicates that the IL is able to stabilize the PVDF structure. RMSD reveals that [C2bim]+ cation is dominant at short distance (less than 1 nm), indicating that strong interaction of cation to PVDF. This understanding of the behavior of PVDF-IL could be used as a reference for future development of stronger membrane. 
Nifa, FAA; Lin, CK; Hussain, A; 
2nd International Conference on Applied Science and Technology (ICAST) 
, MALAYSIA