Theoretical study on Janus graphene oxide membrane for water transport
Quan Liu1, Mingqiang Chen1, Yangyang Mao2, Gongping Liu2()
1. Analytical and Testing Center, Anhui University of Science and Technology, Huainan 232001, China 2. State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing 211816, China
Graphene oxide (GO) membranes have received considerable attention owing to their outstanding water-permeation properties; however, the effect of the membrane’s microstructures (such as the distribution of oxidized and pristine regions) on the transport mechanism remains unclear. In this study, we performed molecular simulations to explore the permeation of a water–ethanol mixture using a new type of Janus GO membranes with different orientations of oxidized and pristine surfaces. The results indicate that the oxidized upper surface endows the GO membrane with considerable water-capture capability and the in-built oxidized interlayer promotes the effective vertical diffusion of water molecules. Consequently, using the optimized Janus GO membrane, infinite water selectivity and outstanding water flux (~40.9 kg⋅m−2⋅h−1) were achieved. This study contributes to explaining the role of oxidized regions in water permeation via GO membranes and suggests that Janus GO membranes could be used as potential candidates for water–ethanol separation.
. [J]. Frontiers of Chemical Science and Engineering, 2021, 15(4): 913-921.
Quan Liu, Mingqiang Chen, Yangyang Mao, Gongping Liu. Theoretical study on Janus graphene oxide membrane for water transport. Front. Chem. Sci. Eng., 2021, 15(4): 913-921.
R R Nair, H A Wu, P N Jayaram, I V Grigorieva, A K Geim. Unimpeded permeation of water through helium-leak-tight graphene-based membranes. Science, 2012, 335(6067): 442–444 https://doi.org/10.1126/science.1211694
2
N Wei, X Peng, Z Xu. Understanding water permeation in graphene oxide membranes. ACS Applied Materials & Interfaces, 2014, 6(8): 5877–5883 https://doi.org/10.1021/am500777b
3
B Chen, H Jiang, X Liu, X Hu. Water transport confined in graphene oxide channels through the rarefied effect. Physical Chemistry Chemical Physics, 2018, 20(15): 9780–9786 https://doi.org/10.1039/C7CP08281A
4
B Chen, H Jiang, H Liu, K Liu, X Liu, X Hu. Thermal-driven flow inside graphene channels for water desalination. 2D Materials, 2019, 6(3): 035018
5
R K Joshi, P Carbone, F C Wang, V G Kravets, Y Su, I V Grigorieva, H A Wu, A K Geim, R R Nair. Precise and ultrafast molecular sieving through graphene oxide membranes. Science, 2014, 343(6172): 752–754 https://doi.org/10.1126/science.1245711
6
B Chen, H Jiang, X Liu, X Hu. Molecular insight into water desalination across multilayer graphene oxide membranes. ACS Applied Materials & Interfaces, 2017, 9(27): 22826–22836 https://doi.org/10.1021/acsami.7b05307
7
Z Yuan, J D Benck, Y Eatmon, D Blankschtein, M S Strano. Stable, temperature-dependent gas mixture permeation and separation through suspended nanoporous single-layer graphene membranes. Nano Letters, 2018, 18(8): 5057–5069 https://doi.org/10.1021/acs.nanolett.8b01866
8
G He, S Huang, L F Villalobos, J Zhao, M Mensi, E Oveisi, M Rezaei, K V Agrawal. High-permeance polymer-functionalized single-layer graphene membranes that surpass the postcombustion carbon capture target. Energy & Environmental Science, 2019, 12(11): 3305–3312 https://doi.org/10.1039/C9EE01238A
9
R Devanathan, D Chase-Woods, Y Shin, D W Gotthold. Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow. Scientific Reports, 2016, 6(1): 29484 https://doi.org/10.1038/srep29484
10
E Yang, M H Ham, H B Park, C M Kim, J Song, I S Kim. Tunable semi-permeability of graphene-based membranes by adjusting reduction degree of laminar graphene oxide layer. Journal of Membrane Science, 2018, 547: 73–79 https://doi.org/10.1016/j.memsci.2017.10.039
11
C Zolezzi, C F Ihle, C Angulo, P Palma, H Palza. Effect of the oxidation degree of graphene oxides on their adsorption, flocculation, and antibacterial behavior. Industrial & Engineering Chemistry Research, 2018, 57(46): 15722–15730 https://doi.org/10.1021/acs.iecr.8b03879
12
J Balapanuru, K K Manga, W Fu, I Abdelwahab, G Zhou, M Li, H Lu, K P Loh. Desalination properties of a free-standing, partially oxidized few-layer graphene membrane. Desalination, 2019, 451: 72–80 https://doi.org/10.1016/j.desal.2018.08.005
13
Y Wei, Y Zhang, X Gao, Z Ma, X Wang, C Gao. Multilayered graphene oxide membranes for water treatment: a review. Carbon, 2018, 139: 964–981 https://doi.org/10.1016/j.carbon.2018.07.040
14
B Lee, D W Suh, S P Hong, J Yoon. A surface-modified EDTA-reduced graphene oxide membrane for nanofiltration and anti-biofouling prepared by plasma post-treatment. Environmental Science. Nano, 2019, 6(7): 2292–2298 https://doi.org/10.1039/C8EN01400K
15
S Ban, J Xie, Y Wang, B Jing, B Liu, H Zhou. Insight into the nanoscale mechanism of rapid H2O transport within a graphene oxide membrane: impact of oxygen functional group clustering. ACS Applied Materials & Interfaces, 2016, 8(1): 321–332 https://doi.org/10.1021/acsami.5b08824
16
J A Willcox, H J Kim. Molecular dynamics study of water flow across multiple layers of pristine, oxidized, and mixed regions of graphene oxide. ACS Nano, 2017, 11(2): 2187–2193 https://doi.org/10.1021/acsnano.6b08538
17
B Chen, H Jiang, X Liu, X Hu. Observation and analysis of water transport through graphene oxide interlamination. Journal of Physical Chemistry C, 2017, 121(2): 1321–1328 https://doi.org/10.1021/acs.jpcc.6b09753
18
K Huang, G Liu, Y Lou, Z Dong, J Shen, W Jin. A graphene oxide membrane with highly selective molecular separation of aqueous organic solution. Angewandte Chemie International Edition in English, 2014, 53(27): 6929–6932 https://doi.org/10.1002/anie.201401061
19
J Z Yang, Q L Liu, H T Wang. Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation. Journal of Membrane Science, 2007, 291(1): 1–9 https://doi.org/10.1016/j.memsci.2006.12.025
20
W Lee, P K Kang, A S Kim, S Lee. Impact of surface porosity on water flux and structural parameter in forward osmosis. Desalination, 2018, 439: 46–57 https://doi.org/10.1016/j.desal.2018.03.027
21
C T David, J C Grossman. Water desalination across nanoporous graphene. Nano Letters, 2012, 12(7): 3602–3608 https://doi.org/10.1021/nl3012853
22
Q Liu, Y Wu, X Wang, G Liu, Y Zhu, Y Tu, X Lu, W Jin. Molecular dynamics simulation of water–ethanol separation through monolayer graphene oxide membranes: significant role of O/C ratio and pore size. Separation and Purification Technology, 2019, 224: 219–226 https://doi.org/10.1016/j.seppur.2019.05.030
23
P Peng, B Shi, Y Lan. A review of membrane materials for ethanol recovery by pervaporation. Separation Science and Technology, 2010, 46(2): 234–246 https://doi.org/10.1080/01496395.2010.504681
24
S Khoonsap, S Rugmai, W S Hung, K R Lee, S Klinsrisuk, S Amnuaypanich. Promoting permeability-selectivity anti-trade-off behavior in polyvinyl alcohol (PVA) nanocomposite membranes. Journal of Membrane Science, 2017, 544: 287–296 https://doi.org/10.1016/j.memsci.2017.09.035
25
B Delley. An all-electron numerical method for solving the local density functional for polyatomic molecules. Journal of Chemical Physics, 1990, 92(1): 508–517 https://doi.org/10.1063/1.458452
26
Y Wang, Z He, K M Gupta, Q Shi, R Lu. Molecular dynamics study on water desalination through functionalized nanoporous graphene. Carbon, 2017, 116: 120–127 https://doi.org/10.1016/j.carbon.2017.01.099
27
X L Xu, F W Lin, Y Du, X Zhang, J Wu, Z K Xu. Graphene oxide nanofiltration membranes stabilized by cationic porphyrin for high salt rejection. ACS Applied Materials & Interfaces, 2016, 8(20): 12588–12593 https://doi.org/10.1021/acsami.6b03693
28
H Sun. COMPASS: an ab initio force-field optimized for condensed-phase applications—overview with details on alkane and benzene compounds. Journal of Physical Chemistry B, 1998, 102(38): 7338–7364 doi:10.1021/jp980939v
29
B Hess, C Kutzner, D van der Spoel, E Lindahl. GROMACS 4: algorithms for highly efficient, load-balanced, and scalable molecular simulation. Journal of Chemical Theory and Computation, 2008, 4(3): 435–447 https://doi.org/10.1021/ct700301q
30
X Yang, X Yang, S Liu. Molecular dynamics simulation of water transport through graphene-based nanopores: flow behavior and structure characteristics. Chinese Journal of Chemical Engineering, 2015, 23(10): 1587–1592 https://doi.org/10.1016/j.cjche.2015.05.015
31
Q Liu, K M Gupta, Q Xu, G Liu, W Jin. Gas permeation through double-layer graphene oxide membranes: the role of interlayer distance and pore offset. Separation and Purification Technology, 2019, 209: 419–425 https://doi.org/10.1016/j.seppur.2018.07.044
32
W L Jorgensen, J Chandrasekhar, J D Madura, R W Impey, M L Klein. Comparison of simple potential functions for simulating liquid water. Journal of Chemical Physics, 1983, 79(2): 926–935 https://doi.org/10.1063/1.445869
33
W L Jorgensen, D S Maxwell, J Tirado-Rives. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. Journal of the American Chemical Society, 1996, 118(45): 11225–11236 https://doi.org/10.1021/ja9621760
34
C L Wennberg, T Murtola, S Páll, M J Abraham, B Hess, E Lindahl. Direct-space corrections enable fast and accurate lorentz-berthelot combination rule lennard-jones lattice summation. Journal of Chemical Theory and Computation, 2015, 11(12): 5737–5746 https://doi.org/10.1021/acs.jctc.5b00726
35
U Essmann, L Perera, M L Berkowitz, T Darden, H Lee, L G Pedersen. A smooth particle mesh Ewald method. Journal of Chemical Physics, 1995, 103(19): 8577–8593 https://doi.org/10.1063/1.470117
36
L M Vane. Review: membrane materials for the removal of water from industrial solvents by pervaporation and vapor permeation. Journal of Chemical Technology and Biotechnology (Oxford, Oxfordshire), 2019, 94(2): 343–365 https://doi.org/10.1002/jctb.5839
37
T Gui, F Zhang, Y Q Li, X Cui, X W Wu, M H Zhu, N Hu, X S Chen, H Kita, M Kondo. Scale-up of NaA zeolite membranes using reusable stainless steel tubes for dehydration in an industrial plant. Journal of Membrane Science, 2019, 583: 180–189 https://doi.org/10.1016/j.memsci.2019.04.046
38
D Zhao, J Zhao, Y Ji, G Liu, S Liu, W Jin. Facilitated water-selective permeation via PEGylation of graphene oxide membrane. Journal of Membrane Science, 2018, 567: 311–320 https://doi.org/10.1016/j.memsci.2018.09.026
39
K Huang, G Liu, Y Lou, Z Dong, J Shen, W Jin. A graphene oxide membrane with highly selective molecular separation of aqueous organic solution. Angewandte Chemie International Edition, 2014, 53(27): 6929–6932 https://doi.org/10.1002/anie.201401061
40
X Chang, L Zhu, Q Xue, X Li, T Guo, X Li, M. MaCharge controlled switchable CO2/N2 separation for g-C10N9 membrane: insights from molecular dynamics simulations. Journal of CO2 Utilization, 2018, 26: 294–301
41
S Obst, H Bradaczek. Molecular dynamics study of the structure and dynamics of the hydration shell of alkaline and alkaline-earth metal cations. Journal of Physical Chemistry, 1996, 100(39): 15677–15687 https://doi.org/10.1021/jp961384b
42
B Chen, H Jiang, X Liu, X Hu. Observation and analysis of water transport through graphene oxide interlamination. Journal of Physical Chemistry C, 2017, 121(2): 1321–1328 https://doi.org/10.1021/acs.jpcc.6b09753
43
H Ye, H Zhang, Y Zheng, Z Zhang. Nanoconfinement induced anomalous water diffusion inside carbon nanotubes. Microfluidics and Nanofluidics, 2011, 10(6): 1359–1364 https://doi.org/10.1007/s10404-011-0772-y
