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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

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Abstract
Herein, a hybrid Monte Carlo (MC)/molecular dynamics (MD) simulation protocol that properly accounts for the extraordinary structural flexibility of metal-organic frameworks (MOFs) is developed and validated. This is vital to accurately predict gas adsorption isotherms and guest-induced flexibility of these materials. First, the performance of three recent models to predict adsorption isotherms and flexibility in MOFs is critically investigated. While these methods succeed in providing qualitative insight in the gas adsorption process in MOFs, their accuracy remains limited as the intrinsic flexibility of these materials is very hard to account for. To overcome this challenge, a hybrid MC/MD simulation protocol that is specifically designed to handle the flexibility of the adsorbent, including the shape flexibility, is introduced, thereby unifying the strengths of the previous models. It is demonstrated that the application of this new protocol to the adsorption of neon, argon, xenon, methane, and carbon dioxide in MIL-53(Al), a prototypical flexible MOF, substantially decreases the inaccuracy of the obtained adsorption isotherms and predicted guest-induced flexibility. As a result, this method is ideally suited to rationalize the adsorption performance of flexible nanoporous materials at the molecular level, paving the way for the conscious design of MOFs as industrial adsorbents.
Keywords
FORCE-FIELD, STRUCTURAL TRANSITIONS, MOFS, SIMULATIONS, FLEXIBILITY, PRESSURE, METHANE, DESIGN, MIL-53, POTENTIALS, breathing, flexibility, gas adsorption, hybrid Monte Carlo/molecular, dynamics models, metal-organic frameworks, osmotic ensemble, phase, transitions

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Chicago
Rogge, Sven, Ruben Goeminne, Ruben Demuynck, Juan José Gutiérrez Sevillano, Steven Vandenbrande, Louis Vanduyfhuys, Michel Waroquier, Toon Verstraelen, and Veronique Van Speybroeck. 2019. “Modeling Gas Adsorption in Flexible Metal-organic Frameworks via Hybrid Monte Carlo/molecular Dynamics Schemes.” Advanced Theory and Simulations 2 (4).
APA
Rogge, S., Goeminne, R., Demuynck, R., Gutiérrez Sevillano, J. J., Vandenbrande, S., Vanduyfhuys, L., Waroquier, M., et al. (2019). Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes. ADVANCED THEORY AND SIMULATIONS, 2(4).
Vancouver
1.
Rogge S, Goeminne R, Demuynck R, Gutiérrez Sevillano JJ, Vandenbrande S, Vanduyfhuys L, et al. Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes. ADVANCED THEORY AND SIMULATIONS. 2019;2(4).
MLA
Rogge, Sven et al. “Modeling Gas Adsorption in Flexible Metal-organic Frameworks via Hybrid Monte Carlo/molecular Dynamics Schemes.” ADVANCED THEORY AND SIMULATIONS 2.4 (2019): n. pag. Print.
@article{8615951,
  abstract     = {Herein, a hybrid Monte Carlo (MC)/molecular dynamics (MD) simulation protocol that properly accounts for the extraordinary structural flexibility of metal-organic frameworks (MOFs) is developed and validated. This is vital to accurately predict gas adsorption isotherms and guest-induced flexibility of these materials. First, the performance of three recent models to predict adsorption isotherms and flexibility in MOFs is critically investigated. While these methods succeed in providing qualitative insight in the gas adsorption process in MOFs, their accuracy remains limited as the intrinsic flexibility of these materials is very hard to account for. To overcome this challenge, a hybrid MC/MD simulation protocol that is specifically designed to handle the flexibility of the adsorbent, including the shape flexibility, is introduced, thereby unifying the strengths of the previous models. It is demonstrated that the application of this new protocol to the adsorption of neon, argon, xenon, methane, and carbon dioxide in MIL-53(Al), a prototypical flexible MOF, substantially decreases the inaccuracy of the obtained adsorption isotherms and predicted guest-induced flexibility. As a result, this method is ideally suited to rationalize the adsorption performance of flexible nanoporous materials at the molecular level, paving the way for the conscious design of MOFs as industrial adsorbents.},
  articleno    = {1800177},
  author       = {Rogge, Sven and Goeminne, Ruben and Demuynck, Ruben and Guti{\'e}rrez Sevillano, Juan Jos{\'e} and Vandenbrande, Steven and Vanduyfhuys, Louis and Waroquier, Michel and Verstraelen, Toon and Van Speybroeck, Veronique},
  issn         = {2513-0390},
  journal      = {ADVANCED THEORY AND SIMULATIONS},
  language     = {eng},
  number       = {4},
  pages        = {15},
  title        = {Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes},
  url          = {http://dx.doi.org/10.1002/adts.201800177},
  volume       = {2},
  year         = {2019},
}

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