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Dense fluid transport through nanoporous graphene membranes in the limit of steric exclusion

Runfeng Zhou1,2, Mathew M. Swisher1,3, Akshay Deshmukh1, Chengzhen Sun2, John H. Lienhard1, and Nicolas G. Hadjiconstantinou1,3,*

  • 1Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  • 2State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, China
  • 3Center for Computational Science & Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

  • *ngh@mit.edu
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Phys. Rev. Fluids 9, 044202 – Published 9 April, 2024

DOI: https://doi.org/10.1103/PhysRevFluids.9.044202

Abstract

We investigate transport of dense fluid flow through nanoporous membranes in the limit of steric exclusion using molecular dynamics (MD) and finite element simulations. Simulation results suggest that, for simple fluids, deviations from Sampson flow are a consequence of the competition between slip and finite atomic size effects. The latter manifest themselves by introducing an effective pore size, as well as an effective membrane thickness. We propose an analytical model for the membrane permeance that accounts for all these factors. We also show how this model can be modified to describe transport of low molecular weight aromatic hydrocarbons across these membranes in the steric limit. Extensive validation of this model is conducted through MD simulations of Lennard-Jones fluids permeating single- and multilayer graphene membranes, as well as low molecular weight organic liquids permeating single-layer graphene membranes.

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References (52)

  1. L. Wang, M. S. Boutilier, P. R. Kidambi, D. Jang, N. G. Hadjiconstantinou, and R. Karnik, Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes, Nature Nanotechnol. 12, 509 (2017).
  2. X. Li, Y. Mo, W. Qing, S. Shao, C. Y. Tang, and J. Li, Membrane-based technologies for lithium recovery from water lithium resources: A review, J. Membr. Sci. 591, 117317 (2019).
  3. S. P. Dharupaneedi, S. K. Nataraj, M. Nadagouda, K. R. Reddy, S. S. Shukla, and T. M. Aminabhavi, Membrane-based separation of potential emerging pollutants, Sep. Purif. Technol. 210, 850 (2019).
  4. M. S. Boutilier, D. Jang, J.-C. Idrobo, P. R. Kidambi, N. G. Hadjiconstantinou, and R. Karnik, Molecular sieving across centimeter-scale single-layer nanoporous graphene membranes, ACS Nano 11, 5726 (2017).
  5. S. Zhang, L. Shen, H. Deng, Q. Liu, X. You, J. Yuan, Z. Jiang, and S. Zhang, Ultrathin membranes for separations: A new era driven by advanced nanotechnology, Adv. Mater. 34, 2108457 (2022).
  6. Y. Han, Z. Xu, and C. Gao, Ultrathin graphene nanofiltration membrane for water purification, Adv. Funct. Mater. 23, 3693 (2013).
  7. A. Raza, J. Z. Hassan, A. Mahmood, W. Nabgan, and M. Ikram, Recent advances in membrane-enabled water desalination by 2d frameworks: Graphene and beyond, Desalination 531, 115684 (2022).
  8. M. S. Boutilier, C. Sun, S. C. O'Hern, H. Au, N. G. Hadjiconstantinou, and R. Karnik, Implications of permeation through intrinsic defects in graphene on the design of defect-tolerant membranes for gas separation, ACS Nano 8, 841 (2014).
  9. C. Sun, B. Wen, and B. Bai, Recent advances in nanoporous graphene membrane for gas separation and water purification, Sci. Bull. 60, 1807 (2015).
  10. D. Cohen-Tanugi and J. C. Grossman, Nanoporous graphene as a reverse osmosis membrane: Recent insights from theory and simulation, Desalination 366, 59 (2015).
  11. H. Qiu, W. Zhou, and W. Guo, Nanopores in graphene and other 2d materials: A decade's journey toward sequencing, ACS Nano 15, 18848 (2021).
  12. Z. Yuan, A. Govind Rajan, G. He, R. P. Misra, M. S. Strano, and D. Blankschtein, Predicting gas separation through graphene nanopore ensembles with realistic pore size distributions, ACS Nano 15, 1727 (2021).
  13. C. Sun, R. Zhou, Z. Zhao, and B. Bai, Nanoconfined fluids: What can we expect from them? J. Phys. Chem. Lett. 11, 4678 (2020).
  14. Y. Yang, X. Yang, L. Liang, Y. Gao, H. Cheng, X. Li, M. Zou, R. Ma, Q. Yuan, and X. Duan, Large-area graphene-nanomesh/carbon-nanotube hybrid membranes for ionic and molecular nanofiltration, Science 364, 1057 (2019).
  15. J. Buchheim, K.-P. Schlichting, R. M. Wyss, and H. G. Park, Assessing the thickness–permeation paradigm in nanoporous membranes, ACS Nano 13, 134 (2019).
  16. L. Cao, Q. Wen, Y. Feng, D. Ji, H. Li, N. Li, L. Jiang, and W. Guo, On the origin of ion selectivity in ultrathin nanopores: Insights for membrane-scale osmotic energy conversion, Adv. Funct. Mater. 28, 1804189 (2018).
  17. R. Castro-Muñoz, K. V. Agrawal, Z. Lai, and J. Coronas, Towards large-scale application of nanoporous materials in membranes for separation of energy-relevant gas mixtures, Sep. Purif. Technol. 308, 122919 (2023).
  18. D. S. Sholl and R. P. Lively, Seven chemical separations to change the world, Nature (London) 532, 435 (2016).
  19. R. P. Lively and D. S. Sholl, From water to organics in membrane separations, Nature Mater. 16, 276 (2017).
  20. R. P. Lively, The refinery of today, tomorrow, and the future: A separations perspective, AIChE J. 67, e17286 (2021).
  21. N. G. Hadjiconstantinou, The limits of Navier-Stokes theory and kinetic extensions for describing small-scale gaseous hydrodynamics, Phys. Fluids 18, 111301 (2006).
  22. C. Sun, M. S. Boutilier, H. Au, P. Poesio, B. Bai, R. Karnik, and N. G. Hadjiconstantinou, Mechanisms of molecular permeation through nanoporous graphene membranes, Langmuir 30, 675 (2014).
  23. N. Kavokine, R. R. Netz, and L. Bocquet, Fluids at the nanoscale: From continuum to subcontinuum transport, Annu. Rev. Fluid Mech. 53, 377 (2021).
  24. N. G. Hadjiconstantinou, Molecular mechanics of liquid and gas slip flow, Annu. Rev. Fluid Mech. 56, 435 (2024).
  25. R. A. Sampson, Xii. On Stokes's current function, Philos. Trans. R. Soc. London, A 182, 449 (1891).
  26. M. Suk and N. R. Aluru, Molecular and continuum hydrodynamics in graphene nanopores, RSC Adv. 3, 9365 (2013).
  27. S. Gravelle, L. Joly, C. Ybert, and L. Bocquet, Large permeabilities of hourglass nanopores: From hydrodynamics to single file transport, J. Chem. Phys. 141, 18C526 (2014).
  28. M. R. Hasan and B. H. Kim, Molecular transportation phenomena of simple liquids through a nanoporous graphene membrane, Phys. Rev. E 102, 033110 (2020).
  29. M. Heiranian and N. R. Aluru, Nanofluidic transport theory with enhancement factors approaching one, ACS Nano 14, 272 (2020).
  30. M. Heiranian, A. Taqieddin, and N. R. Aluru, Revisiting Sampson's theory for hydrodynamic transport in ultrathin nanopores, Phys. Rev. Res. 2, 043153 (2020).
  31. C. Sun, R. Zhou, Z. Zhao, and B. Bai, Extending the classical continuum theory to describe water flow through two-dimensional nanopores, Langmuir 37, 6158 (2021).
  32. J. A. Hossain and B. Kim, Scale effect on simple liquid transport through a nanoporous graphene membrane, Langmuir 37, 6498 (2021).
  33. J. A. Hossain and B. Kim, The validity of the continuum modeling limit in a single pore flows to the molecular scale, Phys. Chem. Chem. Phys. 25, 24919 (2023).
  34. G. J. Wang and N. G. Hadjiconstantinou, Why are fluid densities so low in carbon nanotubes? Phys. Fluids 27, 052006 (2015).
  35. Z. Dagan, S. Weinbaum, and R. Pfeffer, An infinite-series solution for the creeping motion through an orifice of finite length, J. Fluid Mech. 115, 505 (1982).
  36. K. Falk, F. Sedlmeier, L. Joly, R. R. Netz, and L. Bocquet, Molecular origin of fast water transport in carbon nanotube membranes: Superlubricity versus curvature dependent friction, Nano Lett. 10, 4067 (2010).
  37. S. K. Kannam, B. Todd, J. S. Hansen, and P. J. Daivis, Slip flow in graphene nanochannels, J. Chem. Phys. 135, 144701 (2011).
  38. S. K. Kannam, B. Todd, J. S. Hansen, and P. J. Daivis, Slip length of water on graphene: Limitations of non-equilibrium molecular dynamics simulations, J. Chem. Phys. 136, 024705 (2012).
  39. B. Radha, A. Esfandiar, F. Wang, A. Rooney, K. Gopinadhan, A. Keerthi, A. Mishchenko, A. Janardanan, P. Blake, L. Fumagalli et al., Molecular transport through capillaries made with atomic-scale precision, Nature (London) 538, 222 (2016).
  40. Y. Xie, L. Fu, T. Niehaus, and L. Joly, Liquid-solid slip on charged walls: The dramatic impact of charge distribution, Phys. Rev. Lett. 125, 014501 (2020).
  41. Q. Xie, M. A. Alibakhshi, S. Jiao, Z. Xu, M. Hempel, J. Kong, H. G. Park, and C. Duan, Fast water transport in graphene nanofluidic channels, Nature Nanotechnol. 13, 238 (2018).
  42. J. Abraham, K. S. Vasu, C. D. Williams, K. Gopinadhan, Y. Su, C. T. Cherian, J. Dix, E. Prestat, S. J. Haigh, I. V. Grigorieva et al., Tunable sieving of ions using graphene oxide membranes, Nature Nanotechnol. 12, 546 (2017).
  43. G. J. Wang and N. G. Hadjiconstantinou, Universal molecular-kinetic scaling relation for slip of a simple fluid at a solid boundary, Phys. Rev. Fluids 4, 064201 (2019).
  44. C. Sendner, D. Horinek, L. Bocquet, and R. R. Netz, Interfacial water at hydrophobic and hydrophylic surfaces: Slip, viscosity and diffusion, Langmuir 25, 10768 (2009).
  45. N. G. Hadjiconstantinou and M. M. Swisher, On the equivalence of nonequilibrium and equilibrium measurements of slip in molecular dynamics simulations, Phys. Rev. Fluids 7, 114203 (2022).
  46. S. Jo, T. Kim, V. G. Iyer, and W. Im, CHARMM-GUI: A web-based graphical user interface for CHARMM, J. Comput. Chem. 29, 1859 (2008).
  47. National Center for Biotechnology Information, https://pubchem.ncbi.nlm.nih.gov.
  48. A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton, LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Comput. Phys. Commun. 271, 108171 (2022).
  49. N. G. Hadjiconstantinou, A. L. Garcia, M. Z. Bazant, and G. He, Statistical error in particle simulations of hydrodynamic phenomena, J. Comput. Phys. 187, 274 (2003).
  50. A. T. Celebi, C. T. Nguyen, R. Hartkamp, and A. Beskok, The role of water models on the prediction of slip length of water in graphene nanochannels, J. Chem. Phys. 151, 174705 (2019).
  51. X. Meng, X. Gu, J. Wu, and V. Vesovic, Viscosity measurements of ortho-xylene, meta-xylene, para-xylene and ethylbenzene, J. Chem. Thermodyn. 95, 116 (2016).
  52. F. V. dos Santos and C. N. De Castro, Viscosity of toluene and benzene under high pressure, Int. J. Thermophys. 18, 367 (1997).

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Phys. Rev. Fluids 9, 044202– Published 9 April, 2024
  • Received 6 December 2023
  • Accepted 6 March 2024
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