journal article·2021-07Open access

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Yueting Sun, Sven M. J. Rogge, Aran Lamaire, Steven Vandenbrande, Jelle Wieme, Clive R. Siviour, Veronique Van Speybroeck, Jin-Chong Tan

Nature Materials· Volume 20· Issue 7

Abstract

Optimal mechanical impact absorbers are reusable and exhibit high specific energy absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such as zeolitic imidazolate frameworks (ZIFs), presents an attractive pathway to engineer such systems. However, to harness their full potential, it is crucial to understand the underlying water intrusion and extrusion mechanisms under realistic, high-rate deformation conditions. Here, we report a critical increase of the energy absorption capacity of confined water-ZIF systems at elevated strain rates. Starting from ZIF-8 as proof-of-concept, we demonstrate that this attractive rate dependence is generally applicable to cage-type ZIFs but disappears for channel-containing zeolites. Molecular simulations reveal that this phenomenon originates from the intrinsic nanosecond timescale needed for critical-sized water clusters to nucleate inside the nanocages, expediting water transport through the framework. Harnessing this fundamental understanding, design rules are formulated to construct effective, tailorable and reusable impact energy absorbers for challenging new applications.
Source: europepmc · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · Nanopore and Nanochannel Transport Studies · Zeolite Catalysis and Synthesis

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (77)

Show source-provided references
1. Lu, G. & Yu, T. Energy Absorption of Structures and Materials (Woodhead, 2003). .10.1533/9781855738584 ↗
2. Gibson, L. J. & Ashby, M. F. Cellular Solids: Structure and Properties 2nd edn (Cambridge Univ. Press, 1997).10.1017/CBO9781139878326 ↗
3. Clough, E. C. et al. Elastomeric microlattice impact attenuators. Matter 1, 1519–1531 (2019).10.1016/j.matt.2019.10.004 ↗
4. Fraux, G., Coudert, F. X., Boutin, A. & Fuchs, A. H. Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices. Chem. Soc. Rev. 46, 7421–7437 (2017).10.1039/C7CS00478H ↗
5. Eroshenko, V., Regis, R.-C., Soulard, M. & Patarin, J. Energetics: a new field of applications for hydrophobic zeolites. J. Am. Chem. Soc. 123, 8129–8130 (2001).10.1021/ja011011a ↗
6. Tinti, A., Giacomello, A., Grosu, Y. & Casciola, C. M. Intrusion and extrusion of water in hydrophobic nanopores. Proc. Natl Acad. Sci. USA 114, E10266–E10273 (2017).10.1073/pnas.1714796114 ↗
7. Furukawa, H., Cordova, K. E., O'Keeffe, M. & Yaghi, O. M. The chemistry and applications of metal-organic frameworks. Science 341, 1230444 (2013).10.1126/science.1230444 ↗
8. Moghadam, P. Z. et al. Development of a Cambridge Structural Database subset: a collection of metal–organic frameworks for past, present, and future. Chem. Mater. 29, 2618–2625 (2017).10.1021/acs.chemmater.7b00441 ↗
9. Ortiz, G., Nouali, H., Marichal, C., Chaplais, G. & Patarin, J. Energetic performances of the metal–organic framework ZIF-8 obtained using high pressure water intrusion–extrusion experiments. Phys. Chem. Chem. Phys. 15, 4888–4891 (2013).10.1039/c3cp00142c ↗
10. Grosu, Y. et al. Stability of zeolitic imidazolate frameworks: effect of forced water intrusion and framework flexibility dynamics. RSC Adv. 5, 89498–89502 (2015).10.1039/C5RA19879H ↗
11. Ortiz, G., Nouali, H., Marichal, C., Chaplais, G. & Patarin, J. L. Energetic performances of ‘ZIF-71-aqueous solution’ systems: a perfect shock-absorber with water. J. Phys. Chem. C. 118, 21316–21322 (2014).10.1021/jp505484x ↗
12. Sun, Y., Li, Y. & Tan, J. C. Liquid intrusion into zeolitic imidazolate framework-7 nanocrystals: exposing the roles of phase transition and gate opening to enable energy absorption applications. ACS Appl. Mater. Interfaces 10, 41831–41838 (2018).10.1021/acsami.8b16527 ↗
13. Grosu, Y. et al. A highly stable nonhysteretic {Cu2(tebpz) MOF + water} molecular spring. Chem. Phys. Chem. 17, 3359–3364 (2016).10.1002/cphc.201600567 ↗
14. Park, K. S. et al. Exceptional chemical and thermal stability of zeolitic imidazolate frameworks. Proc. Natl Acad. Sci. USA 103, 10186–10191 (2006).10.1073/pnas.0602439103 ↗
15. Banerjee, R. et al. High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture. Science 319, 939–943 (2008).10.1126/science.1152516 ↗
16. Ortiz, A. U., Freitas, A. P., Boutin, A., Fuchs, A. H. & Coudert, F.-X. What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption. Phys. Chem. Chem. Phys. 16, 9940–9949 (2014).10.1039/C3CP54292K ↗
17. Khay, I. et al. Assessment of the energetic performances of various ZIFs with SOD or RHO topology using high pressure water intrusion-extrusion experiments. Dalton Trans. 45, 4392–4400 (2016).10.1039/C5DT03486H ↗
18. Sun, Y., Li, Y. & Tan, J. C. Framework flexibility of ZIF-8 under liquid intrusion: discovering time-dependent mechanical response and structural relaxation. Phys. Chem. Chem. Phys. 20, 10108–10113 (2018).10.1039/C8CP00447A ↗
19. Lowe, A. et al. Effect of flexibility and nanotriboelectrification on the dynamic reversibility of water intrusion into nanopores: pressure-transmitting fluid with frequency-dependent dissipation capability. ACS Appl. Mater. Interfaces 11, 40842–40849 (2019).10.1021/acsami.9b14031 ↗
20. Bocquet, L. Nanofluidics coming of age. Nat. Mater. 19, 254–256 (2020).10.1038/s41563-020-0625-8 ↗
21. Huang, X. C., Lin, Y. Y., Zhang, J. P. & Chen, X. M. Ligand-directed strategy for zeolite-type metal-organic frameworks: zinc(II) imidazolates with unusual zeolitic topologies. Angew. Chem. Int. Ed. 45, 1557–1559 (2006).10.1002/anie.200503778 ↗
22. Khay, I., Chaplais, G., Nouali, H., Marichal, C. & Patarin, J. Water intrusion–extrusion experiments in ZIF-8: impacts of the shape and particle size on the energetic performances. RSC Adv. 5, 31514–31518 (2015).10.1039/C5RA02636A ↗
23. Fraux, G., Boutin, A., Fuchs, A. H. & Coudert, F.-X. Structure, dynamics, and thermodynamics of intruded electrolytes in ZIF-8. J. Phys. Chem. C. 123, 15589–15598 (2019).10.1021/acs.jpcc.9b02718 ↗
24. Sakata, Y. et al. Shape-memory nanopores induced in coordination frameworks by crystal downsizing. Science 339, 193–196 (2013).10.1126/science.1231451 ↗
25. Krause, S. et al. The effect of crystallite size on pressure amplification in switchable porous solids. Nat. Commun. 9, 1573 (2018).10.1038/s41467-018-03979-2 ↗
26. Bennett, T. D. & Cheetham, A. K. Amorphous metal-organic frameworks. Acc. Chem. Res. 47, 1555–1562 (2014).10.1021/ar5000314 ↗
27. Gonzalez, M. A. & Abascal, J. L. A flexible model for water based on TIP4P/2005. J. Chem. Phys. 135, 224516 (2011).10.1063/1.3663219 ↗
28. Ghosh, P., Kim, K. C. & Snurr, R. Q. Modeling water and ammonia adsorption in hydrophobic metal-organic frameworks: single components and mixtures. J. Phys. Chem. C. 118, 1102–1110 (2014).10.1021/jp410758t ↗
29. Zhang, H. & Snurr, R. Q. Computational study of water adsorption in the hydrophobic metal-organic framework ZIF-8: adsorption mechanism and acceleration of the simulations. J. Phys. Chem. C 121, 24000–24010 (2017).10.1021/acs.jpcc.7b06405 ↗
30. Hobday, C. L. et al. Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling. Nat. Commun. 9, 1429 (2018).10.1038/s41467-018-03878-6 ↗
31. Durholt, J. P., Fraux, G., Coudert, F. X. & Schmid, R. Ab initio derived force fields for zeolitic imidazolate frameworks: MOF-FF for ZIFs. J. Chem. Theory Comput. 15, 2420–2432 (2019).10.1021/acs.jctc.8b01041 ↗
32. Phan, A. et al. Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks. Acc. Chem. Res. 43, 58–67 (2010).10.1021/ar900116g ↗
33. Majumder, M., Chopra, N., Andrews, R. & Hinds, B. J. Enhanced flow in carbon nanotubes. Nature 438, 44 (2005).10.1038/438044a ↗
34. Holt, J. K. et al. Fast mass transport through sub-2-nanometer carbon nanotubes. Science 312, 1034–1037 (2006).10.1126/science.1126298 ↗
35. Secchi, E. et al. Massive radius-dependent flow slippage in carbon nanotubes. Nature 537, 210–213 (2016).10.1038/nature19315 ↗
36. Radha, B. et al. Molecular transport through capillaries made with atomic-scale precision. Nature 538, 222–225 (2016).10.1038/nature19363 ↗
37. Tunuguntla, R. H. et al. Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins. Science 357, 792–796 (2017).10.1126/science.aan2438 ↗
38. Keerthi, A. et al. Ballistic molecular transport through two-dimensional channels. Nature 558, 420–424 (2018).10.1038/s41586-018-0203-2 ↗
39. Moggach, S. A., Bennett, T. D. & Cheetham, A. K. The effect of pressure on ZIF-8: increasing pore size with pressure and the formation of a high-pressure phase at 1.47 GPa. Angew. Chem. Int. Ed. 48, 7087–7089 (2009).10.1002/anie.200902643 ↗
40. Cnudde, P. et al. Light olefin diffusion during the MTO process on H-SAPO-34: a complex interplay of molecular factors. J. Am. Chem. Soc. 142, 6007–6017 (2020).10.1021/jacs.9b10249 ↗
41. Sun, Y. et al. Experimental study on energy dissipation characteristics of ZSM‐5 zeolite/water system. Adv. Eng. Mater. 15, 740–746 (2013).10.1002/adem.201200350 ↗
42. Sun, Y. et al. A candidate of mechanical energy mitigation system: dynamic and quasi-static behaviors and mechanisms of zeolite β/water system. Mater. Des. 66, 545–551 (2015).10.1016/j.matdes.2014.04.028 ↗
43. Gray, G. T. III Classic split Hopkinson pressure bar testing. ASM Handb. 8, 462–476 (2000).
44. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).10.1103/PhysRevB.54.11169 ↗
45. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B. 59, 1758–1775 (1999).10.1103/PhysRevB.59.1758 ↗
46. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).10.1103/PhysRevLett.77.3865 ↗
47. Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104 (2010).10.1063/1.3382344 ↗
48. Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456–1465 (2011).10.1002/jcc.21759 ↗
49. Vanpoucke, D. E. P., Lejaeghere, K., Van Speybroeck, V., Waroquier, M. & Ghysels, A. Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework. J. Phys. Chem. C 119, 23752–23766 (2015).10.1021/acs.jpcc.5b06809 ↗
50. Rogge, S. M. J. et al. A comparison of barostats for the mechanical characterization of metal-organic frameworks. J. Chem. Theory Comput. 11, 5583–5597 (2015).10.1021/acs.jctc.5b00748 ↗
51. VandeVondele, J. et al. Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 167, 103–128 (2005).10.1016/j.cpc.2004.12.014 ↗
52. Hutter, J., Iannuzzi, M., Schiffmann, F. & VandeVondele, J. CP2K: atomistic simulations of condensed matter systems. Wiley Interdiscip. Rev. Comput. Mol. Sci. 4, 15–25 (2014).10.1002/wcms.1159 ↗
53. VandeVondele, J. & Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 127, 114105 (2007).10.1063/1.2770708 ↗
54. Goedecker, S., Teter, M. & Hutter, J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703–1710 (1996).10.1103/PhysRevB.54.1703 ↗
55. Nosé, S. A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 52, 255–268 (1984).10.1080/00268978400101201 ↗
56. Nosé, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81, 511–519 (1984).10.1063/1.447334 ↗
57. Hoover, W. G. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31, 1695–1697 (1985).10.1103/PhysRevA.31.1695 ↗
58. Martyna, G. J., Klein, M. L. & Tuckerman, M. Nosé–Hoover chains: the canonical ensemble via continuous dynamics. J. Chem. Phys. 97, 2635–2643 (1992).10.1063/1.463940 ↗
59. Martyna, G. J., Tobias, D. J. & Klein, M. L. Constant pressure molecular dynamics algorithms. J. Chem. Phys. 101, 4177–4189 (1994).10.1063/1.467468 ↗
60. Martyna, G. J., Tuckerman, M. E., Tobias, D. J. & Klein, M. L. Explicit reversible integrators for extended systems dynamics. Mol. Phys. 87, 1117–1157 (1996).10.1080/00268979600100761 ↗
61. Vanduyfhuys, L. et al. Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks. J. Comput. Chem. 39, 999–1011 (2018).10.1002/jcc.25173 ↗
62. Vanduyfhuys, L. et al. QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input. J. Comput. Chem. 36, 1015–1027 (2015).10.1002/jcc.23877 ↗
63. Mayo, S. L., Olafson, B. D. & Goddard, W. A. DREIDING: a generic force field for molecular simulations. J. Phys. Chem. 94, 8897–8909 (1990).10.1021/j100389a010 ↗
64. Chen, J. & Martínez, T. J. QTPIE: charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics. Chem. Phys. Lett. 438, 315–320 (2007).10.1016/j.cplett.2007.02.065 ↗
65. Verstraelen, T. et al. Minimal basis iterative stockholder: atoms in molecules for force-field development. J. Chem. Theory Comput. 12, 3894–3912 (2016).10.1021/acs.jctc.6b00456 ↗
66. Chen, J. L., Xue, B., Mahesh, K. & Siepmann, J. I. Molecular simulations probing the thermophysical properties of homogeneously stretched and bubbly water systems. J. Chem. Eng. Data 64, 3755–3771 (2019).10.1021/acs.jced.9b00284 ↗
67. Dubbeldam, D., Calero, S., Ellis, D. E. & Snurr, R. Q. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol. Simul. 42, 81–101 (2015).10.1080/08927022.2015.1010082 ↗
68. Peng, D.-Y. & Robinson, D. B. A new two-constant equation of state. Ind. Eng. Chem. Fundam. 15, 59–64 (1976).10.1021/i160057a011 ↗
69. Ewald, P. P. Die Berechnung optischer und elektrostatischer Gitterpotentiale. Ann. der Phys. 369, 253–287 (1921).10.1002/andp.19213690304 ↗
70. Yaff, Yet Another Force Field, v.1.4.2 (Center for Molecular Modeling, 2019); http://molmod.github.io/yaff/index.html
71. Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1–19 (1995).10.1006/jcph.1995.1039 ↗
72. Humphrey, W., Dalke, A. & Schulten, K. VMD: visual molecular dynamics. J. Mol. Graph. 14, 33–38 (1996).10.1016/0263-7855(96)00018-5 ↗
73. Willems, T. F., Rycroft, C. H., Kazi, M., Meza, J. C. & Haranczyk, M. Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials. Micropor. Mesopor. Mat. 149, 134–141 (2012).10.1016/j.micromeso.2011.08.020 ↗
74. Torrie, G. M. & Valleau, J. P. Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling. J. Comput. Phys. 23, 187–199 (1977).10.1016/0021-9991(77)90121-8 ↗
75. Kumar, S., Rosenberg, J. M., Bouzida, D., Swendsen, R. H. & Kollman, P. A. The weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method. J. Comput. Chem. 13, 1011–1021 (1992).10.1002/jcc.540130812 ↗
76. Souaille, M. & Roux, B. Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations. Comput. Phys. Commun. 135, 40–57 (2001).10.1016/S0010-4655(00)00215-0 ↗
77. Rogge, S. M. J. Supporting molecular data for high rate nanofluidic energy absorption in porous zeolitic frameworks. Zenodo https://doi.org/10.5281/zenodo.4534252 (2021).10.5281/zenodo.4534252 ↗