Browse > Article
http://dx.doi.org/10.14579/MEMBRANE_JOURNAL.2018.28.1.67

Investigation of Gas Transport Properties of Polymeric Membranes having Different Chain Lengths Via Molecular Dynamics (MD)  

Kang, Hoseong (Department of Energy Engineering, Future Convergence Technology Research Institute, Gyeongnam National University of Science and Technology (GNTECH))
Park, Chi Hoon (Department of Energy Engineering, Future Convergence Technology Research Institute, Gyeongnam National University of Science and Technology (GNTECH))
Publication Information
Membrane Journal / v.28, no.1, 2018 , pp. 67-74 More about this Journal
Abstract
In the molecular dynamics study of polymeric membranes, it is very important to select the proper length of the polymer main chain because it requires a large number of constituent atoms and a long time to simulate the permeation behavior. In this study, we tried to investigate how the correlation between polymer main chain length and permeation behavior appears in actual molecular dynamics simulation results. Molecular dynamics were performed using the widely known commercial polymer Kapton(R) polyimide structure and the gas permeation behavior was simulated. The movement of the polymer main chain was not related to its length and the short main chain length did not act more actively. In addition, unlike the prediction that the end group of the polymer main chain is relatively easy to move, there are many cases where the atoms located at the middle of the polymer main chains have a higher movement than the atoms located at the end groups. Finally, permeabilities of the gas molecules was not affected by the length of the main chain and the end groups of the polymer, which indicates that the end effect should be carefully mentioned and followed by the verification process.
Keywords
polymeric membranes; gas transport properties; molecular dynamics; main chain length effect; end group effect;
Citations & Related Records
Times Cited By KSCI : 6  (Citation Analysis)
연도 인용수 순위
1 C. H. Park, S. Y. Nam, and Y. T. Hong, "Molecular dynamics (MD) study of proton exchange nembranes for fuel cells", Membr. J., 26, 329 (2016).   DOI
2 J. M. Haile, "Molecular Dynamics Simulation", Wiley, New York (1992).
3 C. H. Park, E. Tocci, S. Kim, A. Kumar, Y. M. Lee, and E. Drioli, "A simulation study on OH-containing polyimide (HPI) and thermally rearranged polybenzoxazoles (TR-PBO): Relationship between gas transport properties and free volume morphology", J. Phys. Chem. B, 118, 2746 (2014).   DOI
4 C. H. Park, E. Tocci, Y. M. Lee, and E. Drioli, "Thermal treatment effect on the structure and property change between hydroxy-containing polyimides (HPIs) and thermally rearranged polybenzoxazole (TR-PBO)", J. Phys. Chem. B, 116, 12864 (2012).   DOI
5 Y. Jiang, F. T. Willmore, D. Sanders, Z. P. Smith, C. P. Ribeiro, C. M. Doherty, A. Thornton, A. J. Hill, B. D. Freeman, and I. C. Sanchez, "Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers", Polymer, 52, 2244 (2011).   DOI
6 P. V. Komarov, I. N. Veselov, P. P. Chu, and P. G. Khalatur, "Mesoscale simulation of polymer electrolyte membranes based on sulfonated poly(ether ether ketone) and Nafion", Soft Matter, 6, 3939 (2010).   DOI
7 S. T. Kao, Y. H. Huang, K. S. Liao, W. S. Hung, K. S. Chang, M. De Guzman, S. H. Huang, D. M. Wang, K. L. Tung, K. R. Lee, and J. Y. Lai, "Applications of positron annihilation spectroscopy and molecular dynamics simulation to aromatic polyamide pervaporation membranes", J. Membr. Sci., 348, 117 (2010).   DOI
8 K. S. Chang, Y. H. Huang, K. R. Lee, and K. L. Tung, "Free volume and polymeric structure analyses of aromatic polyamide membranes: A molecular simulation and experimental study", J. Membr. Sci., 354, 93 (2010).   DOI
9 C. H. Park, D. J. Kim, and S. Y. Nam, "Molecular dynamics (MD) study of polymeric membranes for gas separation", Membr. J., 24, 341 (2014).   DOI
10 C. H. Park and S. Y. Nam, "Mesoscale simulation of polymeric membranes for energy and environmental application", Membr. J., 27, 121 (2017).   DOI
11 S. Y. Nam and D. J. Kim, "Research and development trends of polyimide based material for gas separation", Membr. J., 23, 393 (2013).   DOI
12 H. Sun, "COMPASS: An ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds", J. Phys. Chem. B, 102, 7338 (1998).
13 Y. H. Park and S. Y. Nam, "Characterization of polyolefin separator support membranes with hydrophilic coatings", Membr. J., 27, 92 (2017).   DOI
14 C. H. Cho, S. J. Jeong, J.-g. Yeo, and M. H. Han, "A study on permeation of $CO_2-N_2-O_2$ mixed gases through a NaY zeolite membrane under permeate evacuation mode", Membr. J., 23, 352 (2013).
15 J. H. Lee and C. H. Park, "Effect of force-field types on the proton diffusivity calculation in molecular dynamics (MD) simulation", Membr. J., 27, 358 (2017).   DOI
16 H. Sun, Z. Jin, C. Yang, R. L. Akkermans, S. H. Robertson, N. A. Spenley, S. Miller, and S. M. Todd, "COMPASS II: Extended coverage for polymer and drug-like molecule databases", J. Mol. Model., 22, 1 (2016).   DOI
17 H. Sun, P. Ren, and J. Fried, "The COMPASS force field: Parameterization and validation for phosphazenes", Comput. Theor. Polym. Sci., 8, 229 (1998).   DOI
18 C. H. Park, T.-H. Kim, D. J. Kim, and S. Y. Nam, "Molecular dynamics simulation of the functional group effect in hydrocarbon anionic exchange membranes", Int. J. Hydrogen Energy, 42, 20895 (2017).   DOI
19 C. H. Park, C. H. Lee, J.-Y. Sohn, H. B. Park, M. D. Guiver, and Y. M. Lee, "Phase separation and water channel formation in sulfonated block copolyimide", J. Phys. Chem. B, 114, 12036 (2010).   DOI
20 C. D. Wick and D. N. Theodorou, "Connectivity-altering nonte carlo simulations of the end group effects on volumetric properties for poly (ethylene oxide)", Macromolecules, 37, 7026 (2004).   DOI
21 T. Yamaguchi, B.-G. Wang, E. Matsuda, S. Suzuki, and S.-I. Nakao, "Prediction and estimation of solvent diffusivities in polyacrylate and polymethacrylates", J. Polym. Sci., Part B: Polym. Phys., 41, 1393 (2003).   DOI