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: mdzulhakim.wirzal@petronas.com.my

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.

CITE THIS ARTICLE

MLA
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.

APA
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.

Chicago
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.

Harvard
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.

Vancouver
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.

REFERENCES

[1] Kang, Guo-dong, and Yi-ming Cao. “Application and modification of poly (vinylidene fluoride)(PVDF) membranes – A review.” Journal of Membrane Science 463 (2014): 145-165.
[2] Liu, Fu, N. Awanis Hashim, Yutie Liu, MR Moghareh Abed, and K. Li. “Progress in the production and modification of PVDF membranes.” Journal of Membrane Science 375, no. 1-2 (2011): 1-27.
[3] Byutner, Oleksiy G., and Grant D. Smith. “Quantum chemistry based force field for simulations of poly (vinylidene fluoride).” Macromolecules 33, no. 11 (2000): 4264-4270.
[4] Lee, Seungjun. “Molecular dynamics study of the separation behavior at the interface between PVDF binder and copper current collector.” Journal of Nanomaterials 2016 (2016): 20.
[5] Jung, Jun Tae, Jeong F. Kim, Ho Hyun Wang, Emanuele di Nicolo, Enrico Drioli, and Young Moo Lee. “Understanding the non-solvent induced phase separation (NIPS) effect during the fabrication of microporous PVDF membranes via thermally induced phase separation (TIPS).” Journal of Membrane Science 514 (2016): 250-263.
[6] Yuliwati, E., A. F. Ismail, T. Matsuura, M. A. Kassim, and M. S. Abdullah. “Effect of modified PVDF hollow fiber submerged ultrafiltration membrane for refinery wastewater treatment.” Desalination 283 (2011): 214-220.
[7] Yan, Lu, Sun Hong, Meng Li Li, and Yu Shui Li. “Application of the Al2O3–PVDF nanocomposite tubular ultrafiltration (UF) membrane for oily wastewater treatment and its antifouling research.” Separation and Purification Technology 66, no. 2 (2009): 347-352.
[8] Ji, Gen-Liang, Bao-Ku Zhu, Zhen-Yu Cui, Chun-Fang Zhang, and You-Yi Xu. “PVDF porous matrix with controlled microstructure prepared by TIPS process as polymer electrolyte for lithium ion battery.” Polymer 48, no. 21 (2007): 6415-6425.
[9] Freemantle, Michael. An introduction to ionic liquids. Royal Society of chemistry, 2010.
[10] HOOVER, WILLIAM G., A. J. C. Ladd, and V. N. Hoover. “Historical development and recent applications of molecular dynamics simulation.” 1983.
[11] Dreyer, Susanne, and Udo Kragl. “Ionic liquids for aqueous two-phase extraction and stabilization of enzymes.” Biotechnology and bioengineering 99, no. 6 (2008): 1416-1424.
[12] Zhu, Yanwu, Shanthi Murali, Meryl D. Stoller, K. J. Ganesh, Weiwei Cai, Paulo J. Ferreira, Adam Pirkle et al. “Carbon-based supercapacitors produced by activation of graphene.” science 332, no. 6037 (2011): 1537-1541.
[13] Zhao, Hua, Shuqian Xia, and Peisheng Ma. “Use of ionic liquids as ‘green’solvents for extractions.” Journal of chemical technology and biotechnology 80, no. 10 (2005): 1089-1096.
[14] Hess, Berk, Carsten Kutzner, David Van Der Spoel, and Erik Lindahl. “GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation.” Journal of chemical theory and computation 4, no. 3 (2008): 435-447.
[15] Abraham, Mark James, Teemu Murtola, Roland Schulz, Szilárd Páll, Jeremy C. Smith, Berk Hess, and Erik Lindahl. “GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers.” SoftwareX 1 (2015): 19-25.
[16] Yoo, Brian, Yingxi Zhu, and Edward J. Maginn. “Molecular mechanism of ionic-liquid-induced membrane disruption: morphological changes to bilayers, multilayers, and vesicles.” Langmuir 32, no. 21 (2016): 5403-5411.
[17] Zeng, Fanlin, Chao Peng, Yizhi Liu, and Jianmin Qu. “Reactive molecular dynamics simulations on the disintegration of PVDF, FP-POSS, and their composite during atomic oxygen impact.” The Journal of Physical Chemistry A119, no. 30 (2015): 8359-8368.
[18] Bai, Ruibing, Huixia Wang, Pan Zhang, Bo Xiao, Bo Jiang, and Ge Zhou. “Molecular dynamics simulation of the diffusion behavior of water in poly (vinylidene fluoride)/silica hybrid membranes.” RSC Advances 5, no. 70 (2015): 57147-57154.
[19] Zahariev, Tsvetan Krasimirov, Alia Vitali Tadjer, and Anela Nikolova Ivanova. “Transfer of non-ionic surfactants across the water-oil interface: A molecular dynamics study.” Colloids and Surfaces A: Physicochemical and Engineering Aspects506 (2016): 20-31.
[20] Fatemi, Seyed Mahmood, and MASOUMEH FOROUTAN. “Molecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model.” (2016): 1-10.
[21] Yan, Lu, Yu Shui Li, and Chai Bao Xiang. “Preparation of poly (vinylidene fluoride)(pvdf) ultrafiltration membrane modified by nano-sized alumina (Al2O3) and its antifouling research.” Polymer 46, no. 18 (2005): 7701-7706.
[22] Darvishi, Mehdi, and Masumeh Foroutan. “Molecular investigation of oil–water separation using PVDF polymer by molecular dynamic simulation.” RSC Advances 6, no. 78 (2016): 74124-74134.
[23] Jumbri, K., MB Abdul Rahman, E. Abdulmalek, H. Ahmad, and N. M. Micaelo. “An insight into structure and stability of DNA in ionic liquids from molecular dynamics simulation and experimental studies.” Physical Chemistry Chemical Physics16, no. 27 (2014): 14036-14046.
[24] DeLano, W. L., and J. W. Lam. “PyMOL: A communications tool for computational models.” In Abstracts of Papers of the American Chemical Society, vol. 230, pp. U1371-U1372. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA: AMER CHEMICAL SOC, 2005.
[25] Martínez, Leandro, Ricardo Andrade, Ernesto G. Birgin, and José Mario Martínez. “PACKMOL: a package for building initial configurations for molecular dynamics simulations.” Journal of computational chemistry 30, no. 13 (2009): 2157-2164.
[26] Darden, Tom, Darrin York, and Lee Pedersen. “Particle mesh Ewald: An N? log (N) method for Ewald sums in large systems.” The Journal of chemical physics 98, no. 12 (1993): 10089-10092.
[27] Linse, Björn, and Per Linse. “Tuning the smooth particle mesh Ewald sum: application on ionic solutions and dipolar fluids.” The Journal of chemical physics 141, no. 18 (2014): 184114.
[28] Hess, Berk, Henk Bekker, Herman JC Berendsen, and Johannes GEM Fraaije. “LINCS: a linear constraint solver for molecular simulations.” Journal of computational chemistry 18, no. 12 (1997): 1463-1472.
[29] Berendsen, Herman JC, JPM van Postma, Wilfred F. van Gunsteren, A. R. H. J. DiNola, and J. R. Haak. “Molecular dynamics with coupling to an external bath.” The Journal of chemical physics 81, no. 8 (1984): 3684-3690.