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A molecular dynamics study on the effect of modified silica surface on water vapor diffusion in the silica–polyurethane nanocomposite membrane

Published online by Cambridge University Press:  03 July 2020

Omar Almahmoud
Affiliation:
Department of Mechanical and Energy Engineering, University of North Texas, Denton, TX, USA
Tae-Youl Choi*
Affiliation:
Department of Mechanical and Energy Engineering, University of North Texas, Denton, TX, USA
Hyo-Sun Kim
Affiliation:
Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, Korea
Young-Soo Seo
Affiliation:
Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, Korea
Seok Ho Yoon
Affiliation:
Department of Thermal Systems, Korea Institute of Machinery and Materials, Daejeon, Korea
*
Address all correspondence to Tae-Youl Choi at tae-youl.choi@unt.edu
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Abstract

This study compares the investigated water vapor diffusion coefficient in the neat polyurethane (PU) membrane, the silica–PU nanocomposite membrane, and two surface-modified silica–PU nanocomposite membranes. The silane first surface modifier is with an amine functional group known as N-[3-(trimethoxysilyl)propyl]ethylenediamine, while the second one is with an aniline functional group known as N-[3-(trimethoxysilyl)propyl]aniline. The enhancement of water vapor diffusivity values through the polymer nanocomposite is desirable for the membrane air dehumidification application. The diffusivities were calculated via molecular dynamics simulations at the temperature of 298.15 K. The Einstein's relationship known as the mean square displacement method was used to obtain the diffusivity for the membranes. The results showed a significant effect on the diffusivity of water vapor for the surface-modified silica–PU nanocomposite membrane as compared with the neat PU and the unmodified silica–PU nanocomposite membranes. For the amine-modified silica, the diffusion coefficient increased by 80.3% compared with the unmodified silica–PU nanocomposite membrane. On the other hand, the aniline-modified silica outperformed the amine-modified one in terms of the diffusion coefficient by 22.4%.

Type
Research Letters
Copyright
Copyright © Materials Research Society, 2020

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References

Azizi, M. and Mousavi, S.A.: CO2/H2 separation using a highly permeable polyurethane membrane: molecular dynamics simulation. J. Mol. Struct. 1100, 401414 (2015).CrossRefGoogle Scholar
Wypych, G.: Handbook of Fillers. 2nd ed. (PDL, Toronto, New York, 1999).Google Scholar
Yang, S., Yu, S., Kyoung, W., Han, D.-S., and Cho, M.: Multiscale modeling of size-dependent elastic properties of carbon nanotube/polymer nanocomposites with interfacial imperfections. Polymer 53, 623633 (2012).CrossRefGoogle Scholar
Alian, A.R. and Meguid, S.A.. Multiscale modeling of nanoreinforced composites. In Advances in Nanocomposites, edited by S. Meguid (Springer, Cham, 2016) pp. 139.Google Scholar
Lu, C.-T., Weerasinghe, A., Maroudas, D., and Ramasubramaniam, A.: A comparison of the elastic properties of graphene-and fullerene-reinforced polymer composites: the role of filler morphology and size. Sci. Rep. 6, 31735 (2016).CrossRefGoogle Scholar
Nowicki, W.: Structure and entropy of a long polymer chain in the presence of nanoparticles. Macromolecules 35, 14241436 (2002).CrossRefGoogle Scholar
Ning, N., Fu, S., Zhang, W., Chen, F., Wang, K., Deng, H., Zhang, Q., and Fu, Q.: Realizing the enhancement of interfacial interaction in semicrystalline polymer/filler composites via interfacial crystallization. Prog. Polym. Sci. 37, 14251455 (2012).CrossRefGoogle Scholar
Smith, G.D., Bedrov, D., Li, L., and Byutner, O.: A molecular dynamics simulation study of the viscoelastic properties of polymer nanocomposites. J. Chem. Phys. 117, 94789489 (2002).CrossRefGoogle Scholar
Moniruzzaman, M. and Winey, K.I.: Polymer nanocomposites containing carbon nanotubes. Macromolecules 39, 51945205 (2006).CrossRefGoogle Scholar
Rahmat, M. and Hubert, P.: Carbon nanotube–polymer interactions in nanocomposites: a review. Compos. Sci. Technol. 72, 7284 (2011).CrossRefGoogle Scholar
Coleman, J.N., Khan, U., Blau, W.J., and Gun'ko, Y.K.: Small but strong: a review of the mechanical properties of carbon nanotube–polymer composites. Carbon 44, 16241652 (2006).CrossRefGoogle Scholar
Mark, J.E., ed.: Physical Properties of Polymers Handbook, Vol. 1076 (Springer, New York, 2007).CrossRefGoogle Scholar
Green, M.J., Behabtu, N., Pasquali, M., and Wade Adams, W.: Nanotubes as polymers. Polymer 50, 49794997 (2009).CrossRefGoogle Scholar
Azimi, M., Mirjavadi, S.S., Hamouda, A.M.S., and Makki, H.: Heterogeneities in polymer structural and dynamic properties in graphene and graphene oxide nanocomposites: molecular dynamics simulations. Macromol. Theory Simul. 26, 1600086 (2017).CrossRefGoogle Scholar
Minoia, A., Chen, L., Beljonne, D., and Lazzaroni, R.: Molecular modeling study of the structure and stability of polymer/carbon nanotube interfaces. Polymer 53, 54805490 (2012).CrossRefGoogle Scholar
Jiang, Q., Tallury, S.S., Qiu, Y., and Pasquinelli, M.A.: Molecular dynamics simulations of the effect of the volume fraction on unidirectional polyimide–carbon nanotube nanocomposites. Carbon 67, 440448 (2014).CrossRefGoogle Scholar
Liu, W., Yang, C.-L., Zhu, Y.-T., and Wang, M.-S.: Interactions between single-walled carbon nanotubes and polyethylene/polypropylene/polystyrene/poly (phenylacetylene)/poly (p-phenylenevinylene) considering repeat unit arrangements and conformations: a molecular dynamics simulation study. J. Phys. Chem. C 112, 18031811 (2008).CrossRefGoogle Scholar
Asadinezhad, A. and Kelich, P.: Effects of carbon nanofiller characteristics on PTT chain conformation and dynamics: a computational study. Appl. Surf. Sci. 392, 981990 (2017).CrossRefGoogle Scholar
Levin, D.B. and Chahine, R.: Challenges for renewable hydrogen production from biomass. Int. J. Hydrogen Energy 35, 49624969 (2010).CrossRefGoogle Scholar
Haghighi, A.H., Hasani-Sadrabadi, M.M., Dashtimoghadam, E., Bahlakeh, G., Shakeri, S.E., Majedi, F.S., Emami, S.H., and Moaddel, H.: Direct methanol fuel cell performance of sulfonated poly (2,6-dimethyl-1,4-phenylene oxide)-polybenzimidazole blend proton exchange membranes. Int. J. Hydrogen Energy 36, 36883696 (2011).CrossRefGoogle Scholar
Seddigh, E., Azizi, M., Sani, E.S., and Mohebbi-Kalhori, D.: Investigation of poly (ether-b-amide)/nanosilica membranes for CO2/CH4 separation. Chin. J. Polym. Sci. 32, 402410 (2014).CrossRefGoogle Scholar
Bahlakeh, G., Nikazar, M., and Hasani-Sadrabadi, M.M.: Understanding structure and transport characteristics in hydrated sulfonated poly (ether ether ketone)–sulfonated poly (ether sulfone) blend membranes using molecular dynamics simulations. J. Membr. Sci. 429, 384395 (2013).CrossRefGoogle Scholar
Eun Jee, S., McGaughey, A.J., and Sholl, D.S.: Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes. Mol. Simul. 35, 7078 (2009).CrossRefGoogle Scholar
Macchione, M., Jansen, J.C., De Luca, G., Tocci, E., Longeri, M., and Drioli, E.: Experimental analysis and simulation of the gas transport in dense Hyflon® AD60X membranes: influence of residual solvent. Polymer 48, 26192635 (2007).CrossRefGoogle Scholar
Tocci, E., Gugliuzza, A., De Lorenzo, L., Macchione, M., De Luca, G., and Drioli, E.: Transport properties of a co-poly (amide-12-b-ethylene oxide) membrane: a comparative study between experimental and molecular modelling results. J. Membr. Sci. 323, 316327 (2008).CrossRefGoogle Scholar
Yu, S., Yang, S., and Cho, M.: Multi-scale modeling of cross-linked epoxy nanocomposites. Polymer 50, 945952 (2009).CrossRefGoogle Scholar
Zhang, W., Li, H., Gao, L., Zhang, Q., Zhong, W., Sui, G., and Yang, X.: Molecular simulation and experimental analysis on thermal and mechanical properties of carbon nanotube/epoxy resin composites with different curing agents at high-low temperature. Polym. Compos. 39, E945E954 (2018).CrossRefGoogle Scholar
Choi, J., Shin, H., and Cho, M.: A multiscale mechanical model for the effective interphase of SWNT/epoxy nanocomposite. Polymer 89, 159171 (2016).CrossRefGoogle Scholar
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