CO2/CH4 mixed-gas separation in PIM-1 at high pressures: Bridging atomistic simulations with process modeling

Balçık, Marcel; Tantekin‐Ersolmaz, Ş. Birgül; Pinnau, Ingo; Ahunbay, M. Göktuğ

doi:10.1016/j.memsci.2021.119838

Cited by 26 publications

(12 citation statements)

References 64 publications

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“…Remarkably the densities for the simulated 6FDA-DAM and 6FDA-DABA models differ from the experimental data by only 1% and 2%, respectively, while the density for the simulated PIM-1 model matches well with the range of values reported in the literature. Further, the FFV values obtained for all polymers are in good agreement with the data reported previously using the Bondi’s group-contribution method or/and molecular simulations. , This observation highlights the robustness of the computational methods and the force field parameters for the construction of reliable atomistic models for the three polymers.…”

Section: Resultssupporting

confidence: 88%

“…The atomistic models of all polymers were built using the same strategy previously applied to model PIM-1, , whereas polymers were constructed using the Polymer module of Materials Studio 7 software. The flexible force field used to describe the three polymers includes bonded (stretching, bond angle bending, and torsional angle distortion) and nonbonded (Lennard-Jones (LJ) and electrostatic) terms.…”

Section: Methodsmentioning

confidence: 99%

“…Sorption simulations of propane and propylene in the polymers, ZIF-67, ZIF-67-IDip NP models, and their composites were performed using a hybrid approach combining grand canonical Monte Carlo (GCMC) and MD simulations at 308 K using LAMMPS to enable to capture the possible guest-induced relaxation of the overall systems. Sorption–relaxation cycles (SRCs), were integrated into GCMC and MD runs, such as that NPT-MD and NVT-MD steps were applied after each GCMC step to account for the guest-induced flexibility of the systems. , For one SRC cycle, 500000 exchange moves with guest insertion and deletion and 2000 and 5000 rotational and translational moves, respectively, were considered followed by 20 ps MD-NVT and 20 ps MD-NPT runs at 308 K up to 8 bar. This cycle was repeated at each pressure 100 times, the last 30 SRCs being used for production runs.…”

Section: Methodsmentioning

confidence: 99%

“…Sorption−relaxation cycles (SRCs), were integrated into GCMC and MD runs, such as that NPT-MD and NVT-MD steps were applied after each GCMC step to account for the guest-induced flexibility of the systems. 69,79 For one SRC cycle, 500000 exchange moves with guest insertion and deletion and 2000 and 5000 rotational and translational moves, respectively, were considered followed by 20 ps MD-NVT and 20 ps MD-NPT runs at 308 K up to 8 bar. This cycle was repeated at each pressure 100 times, the last 30 SRCs being used for production runs.…”

Section: Construction Of the Atomistic Models For Mofs Polymers And M...mentioning

confidence: 99%

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Atomistic Insight into the Interfacial Structuring of ZIF-67 MOF/Polymer Composites and Their Propylene–Propane Adsorption Properties

Doǧan,

Maurin,

Ahunbay

2023

J. Phys. Chem. C

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Herein, we present a systematic computational study on a series of ZIF-67/polymer composites to reveal how the surface functionalization of the ZIF-67 with carbene groups and the nature of the polymers affect the structuring of the MOF/polymer interface and the resulting interfacial interactions as well as their thermodynamic propane and propylene adsorption properties. Hence, the surfacefunctionalized ZIF-67 nanoparticles with 1,3-bis(2,4,6-diisopropylphenyl)imidazole-2-ylidene (IDip) were predicted to improve the compatibility of the ZIF-67/6FDA-DAM composite enabling a better packing of the polymer at the MOF surface. The sorption simulations confirmed that the propylene/propane separation by these composites is not thermodynamically driven. Composites made of ZIF-67 and 6FDA-DABA as well as PIM-1 were then typically considered to gain an in-depth understanding of the role of the polymer on the MOF/polymer compatibility. We found that the ZIF-67/PIM-1 composite shows a better compatibility vs the ZIF-67/6FDA-DAM composite because the conformation of PIM-1 provides a better way to conform the polymer chains at the MOF surface.

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Section: Resultssupporting

confidence: 88%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Construction Of the Atomistic Models For Mofs Polymers And M...mentioning

confidence: 99%

See 2 more Smart Citations

Atomistic Insight into the Interfacial Structuring of ZIF-67 MOF/Polymer Composites and Their Propylene–Propane Adsorption Properties

Doǧan,

Maurin,

Ahunbay

2023

J. Phys. Chem. C

Self Cite

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“…Gas permeation through a dense polymeric membrane is governed by a solution-diffusion mechanism where gas dissolution on the feed side and diffusion across the membranes determine an overall gas separation process. Although single gas permeation properties are more often reported, the selectivity of membranes for mixed gas can be different compared to the ideal selectivity based on single gas measurements [1][2][3][4][5][6][7][8][9]. In some cases, ideal selectivities are higher than mixed gas selectivities.…”

Section: Introductionmentioning

confidence: 99%

Mixed-Gas Selectivity Based on Pure Gas Permeation Measurements: An Approximate Model

Малахов

Volkov

2021

Membranes

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An approximate model based on friction-coefficient formalism is developed to predict the mixed-gas permeability and selectivity of polymeric membranes. More specifically, the model is a modification of Kedem’s approach to flux coupling. The crucial assumption of the developed model is the division of the inverse local permeability of the mixture component into two terms: the inverse local permeability of the corresponding pure gas and the term proportional to the friction between penetrants. Analytical expressions for permeability and selectivity of polymeric membranes in mixed-gas conditions were obtained within the model. The input parameters for the model are ideal selectivity and solubility coefficients for pure gases. Calculations have shown that, depending on the input parameters and the value of the membrane Peclét number (the measure of coupling), there can be both a reduction and an enhancement of selectivity compared to the ideal selectivity. The deviation between real and ideal selectivity increases at higher Peclét numbers; in the limit of large Peclét numbers, the mixed-gas selectivity tends to the value of the ideal solubility selectivity. The model has been validated using literature data on mixed-gas separation of n-butane/methane and propylene/propane through polymeric membranes.

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Zeolite‐Based “Particle Board” Membranes for Rapid and Selective Hydrogen Permeation

Pang,

Qiao,

Wang

et al. 2024

Adv Funct Materials

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Zeolites, with their well‐defined pore sizes and outstanding stability, are regarded as the quintessential material for precise molecular separation tasks. However, the leap from easily produced zeolite powders to synthesizing free‐standing zeolite membranes, which can fully leverage their ordered porosity, presents substantial technical hurdles. Addressing this challenge, this study introduces polymers of intrinsic microporosity (PIM‐1) as adhesives through a wrapping‐compression method for the facile fabrication of high‐performance and free‐standing zeolite (FAU) “particle board” membranes. The 3D tomogram reconstruction from the focused ion beam‐scanning electron microscope images reveals the “particle board” membranes exhibit hierarchical porous structures. The non‐interconnecting macropores between zeolite particles facilitate the rapid H2 permeation, and the zeolites’ ordered micropores sieve the gas molecules. The optimized FAU@PIM‐1 free‐standing membrane with hierarchically pore structures demonstrated hydrogen permeance (2240 GPU) alongside H2/CH4 selectivity (31.68) for mixed gas and maintained this performance level under pressure ranges from 1.2 to 4.0 bar and over protracted operational periods (up to 3200 h). Meanwhile, EMT and MFI‐type zeolites have also been successfully applied to validate the versatility of this method, demonstrating its widespread potential for the fabrication of various free‐standing zeolite membranes.

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CO2/CH4 mixed-gas separation in PIM-1 at high pressures: Bridging atomistic simulations with process modeling

Cited by 26 publications

References 64 publications

Atomistic Insight into the Interfacial Structuring of ZIF-67 MOF/Polymer Composites and Their Propylene–Propane Adsorption Properties

Atomistic Insight into the Interfacial Structuring of ZIF-67 MOF/Polymer Composites and Their Propylene–Propane Adsorption Properties

Mixed-Gas Selectivity Based on Pure Gas Permeation Measurements: An Approximate Model

Zeolite‐Based “Particle Board” Membranes for Rapid and Selective Hydrogen Permeation

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