Methane in zeolitic imidazolate framework ZIF-90: Adsorption and diffusion by molecular dynamics and Gibbs ensemble Monte Carlo

Vo, Phuong; Chokbunpiam, T.; Fritzsche, Siegfried; Remsungnen, Tawun; Rungrotmongkol, Thanyada; Chmelik, Christian; Caro, Jürgen; Hannongbua, Supot

doi:10.1016/j.micromeso.2016.06.029

Cited by 32 publications

(36 citation statements)

References 39 publications

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“…In this compound, the large spherical pores (11.6 Å diameter) are interconnected via much narrower 6-ring windows (3.4 Å diameter) that are expected to separate smaller and larger gas molecules. However, many gas adsorption and diffusion studies revealed that much bigger molecules (e.g., methane with kinetic diameter of 3.8 Å) can penetrate into the framework. − This peculiar behavior was attributed to the dynamic (flexible) nature of 2-methylimidazole linkers. − A similar gas adsorption behavior was also recognized in other ZIFs including ZIF-90 − which consists of a functionalized imidazolate-2-carboxyaldehyde (ICA) linker . The window and pore diameters in ZIF-90 are 3.5 and 11.2 Å, respectively (see Figure ).…”

Section: Introductionmentioning

confidence: 88%

Low-Frequency Dipolar Dynamics and Atmospheric Effects in ZIF-90 Metal–Organic Framework

et al. 2018

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Remarkable gas adsorption properties of zeolitic imidazolate frameworks (ZIFs) are believed to be tightly related to a flexible nature of organic linkers in these compounds. We present a low-frequency dielectric spectroscopy study of dynamic effects in a ZIF-90 hybrid compound. Experiments of dehydrated framework reveal slow motion of the imidazolate-2-carboxyaldehyde linker in the kilohertz frequency range. Measurements of hydrated compound indicate two additional dynamic processes related to the adsorbed water molecules. These processes are assigned to the proton conductivity and relaxation of the supercooled water confined within the pores of the framework. We also study linker dynamics of dehydrated ZIF-90 in vacuum and under different gas atmospheres, revealing that the linker motion is significantly hindered by the guest molecules.

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Section: Introductionmentioning

confidence: 88%

Low-Frequency Dipolar Dynamics and Atmospheric Effects in ZIF-90 Metal–Organic Framework

et al. 2018

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“…Du et al extended Zhang et al’s ZIF-8 FF to treat the temperature-induced reversible phase change of ZIF-7 . Phuong et al used the AMBER and DREIDING variants of the ZIF-90 FF proposed by Gee et al to predict CH 4 diffusion in ZIF-90 . Gao et al proposed a coarse-grained FF and studied pressure and temperature-induced structural changes for various ZIF structures …”

Section: Introductionmentioning

confidence: 99%

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

et al. 2019

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Quantitatively modeling adsorbate diffusion through zeolitic imidazolate frameworks (ZIFs) must account for the inherent flexibility of these materials. The lack of a transferable intramolecular ZIF force field (FF) for use in classical simulations has previously made an accurate simulation of adsorbate diffusion in many ZIFs impossible. We resolve this problem by introducing a density functional theory parameterized force field (FF) for ZIFs named the intraZIF-FF, which includes perturbations to the class I force fields previously used to model ZIFs. This FF outperforms ad hoc force fields at predicting ab initio relative energies and atomic forces taken from fully periodic ab initio molecular dynamics simulations of SALEM-2, ZIF-7, ZIF-8, and ZIF-90. We use the intraZIF-FF to predict the infinite dilution self-diffusion coefficients of 30 adsorbates with molecular diameters ranging from 2.66 to 7.0 Å in these 4 ZIFs. These results greatly increase the number of adsorbates for which accurate information about molecular diffusion in ZIFs is available.

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“…Configurational bias Monte Carlo (CBMC) simulations have proven to be an accurate tool 80–83 for the prediction of adsorption isotherms and isosteric heats. The Lennard-Jones potentials for the ZIF-8 framework atoms were taken from the previous work.…”

Section: Methodsmentioning

confidence: 99%

Preferential adsorption sites for propane/propylene separation on ZIF-8 as revealed by solid-state NMR spectroscopy

Xiao

et al. 2022

Phys. Chem. Chem. Phys.

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Methane in zeolitic imidazolate framework ZIF-90: Adsorption and diffusion by molecular dynamics and Gibbs ensemble Monte Carlo

Cited by 32 publications

References 39 publications

Low-Frequency Dipolar Dynamics and Atmospheric Effects in ZIF-90 Metal–Organic Framework

Low-Frequency Dipolar Dynamics and Atmospheric Effects in ZIF-90 Metal–Organic Framework

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Preferential adsorption sites for propane/propylene separation on ZIF-8 as revealed by solid-state NMR spectroscopy

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