Impact of partial interpenetration in a hybrid ultramicroporous material on C2H2/C2H4separation performance

O’Nolan, Daniel; Madden, David G.; Kumar, Amrit; Chen, Kai‐Jie; Pham, Tony; Forrest, Katherine A.; Patyk‐Kaźmierczak, Ewa; Yang, Qingyuan; Murray, Claire; Tang, Chiu C.; Space, Brian; Zaworotko, Michael J.

doi:10.1039/c8cc01627e

Cited by 41 publications

(21 citation statements)

References 62 publications

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“…Although the transient breakthrough simulation implies a slower C 2 H 2 breakthrough in UTSA-200a than in ZUL-200, the experimental C 2 H 2 uptake in breakthrough tests of UTSA-200a determined by two independent groups is notably smaller than the simulation value (Fig. S41) 30,32 . The purity of C 2 H 4 in the outlet effluent was analyzed to be >99.9999% with the C 2 H 2 concentration less than 1 ppm, which satisfies the quality standards of polymerization grade C 2 H 4 (C 2 H 4 > 99.95%, C 2 H 2 < 5 ppm) 49,50 .…”

Section: Synthesismentioning

confidence: 77%

“…For example, in industrial processes for producing polymer-grade ethylene (C 2 H 4 ), the design of efficient porous materials for acetylene (C 2 H 2 ) separation is the key to replacing solvent absorption and catalytic hydrogenation technologies. The leading materials in capturing trace C 2 H 2 from C 2 H 4 , including the NKMOF-1-Ni (Cu[Ni(pdt) 2 ])) 26 and the SIFSIX family [27][28][29] , all have a 3D coordination network structure that affords a high affinity for C 2 H 2 (Table S13), but the separation performance still needs improvement in view of the limited productivity of high-purity C 2 H 4 , and the material with benchmark C 2 H 4 productivity was reported to be unstable to water and even laboratory atmosphere [30][31][32] .…”

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confidence: 99%

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Simultaneous interlayer and intralayer space control in two-dimensional metal−organic frameworks for acetylene/ethylene separation

et al. 2020

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Three-dimensional metal−organic frameworks (MOFs) are cutting-edge materials in the adsorptive removal of trace gases due to the availability of abundant pores with specific chemistry. However, the development of ideal adsorbents combining high adsorption capacity with high selectivity and stability remains challenging. Here we demonstrate a strategy to design adsorbents that utilizes the tunability of interlayer and intralayer space of two-dimensional fluorinated MOFs for capturing acetylene from ethylene. Validated by X-ray diffraction and modeling, a systematic variation of linker atom oxidation state enables fine regulation of layer stacking pattern and linker conformation, which affords a strong interlayer trapping of molecules along with cooperative intralayer binding. The resultant robust materials (ZUL-100 and ZUL-200) exhibit benchmark capacity in the pressure range of 0.001–0.05 bar with high selectivity. Their efficiency in acetylene/ethylene separation is confirmed by breakthrough experiments, giving excellent ethylene productivities (121 mmol/g from 1/99 mixture, 99.9999%), even when cycled under moist conditions.

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Section: Synthesismentioning

confidence: 77%

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confidence: 99%

Simultaneous interlayer and intralayer space control in two-dimensional metal−organic frameworks for acetylene/ethylene separation

et al. 2020

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“…NbOFFIVE-1-Ni is a fluorinated porous HUM and is typically derived from the SIFSIX family by ridging Ni(II)-pyrazine square grid layers with the (NbOF 5 ) −2 pillars 12,24 . In short, adequate amounts of hydrofluoric acid, pyrazine, niobium (V) oxide and nickel hexahydrate were mixed with 3 ml of deionized water in a 40 ml Teflon bomb.…”

Section: Sorbent Synthesismentioning

confidence: 99%

“…Such properties are significant in the understanding of the interactions and separation applications of such materials amongst other properties such as the chemical structure. Accordingly, a large number of studies reported on the control of the porous structure of such sorbents via different synthesis routes, physical and chemical alterations of the structure 21,22,24,30,31 . Figure 6(a) shows indicated a type I IUPAC classification indicating a dominant microporous structure 32 compared to a classical IV shaped isotherm for the SBA-15 sorbent.…”

Section: Ftir Ftir Spectroscopy Assists In Understanding the Interacmentioning

confidence: 99%

Solid Sorbents as a Retrofit Technology for CO2 Removal from Natural Gas Under High Pressure and Temperature Conditions

Khraisheh

Almomani

Walker

2020

Sci Rep

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The capture of CO2 under high pressure and temperature is challenging and is required in a number for industrial applications including natural gas processing. In this work, we examine the use of benchmark hybrid ultraporous materials HUMs for their potential use in CO2 adsorption processes under high-pressure conditions, with three varying temperatures (283, 298 and 318 K). NbOFFOVE-1-Ni and SIFSIX-3-Ni were the selected HUMs given their established superior CO2 capacity under low pressure (0–1 bar). Both are microporous with highly ordered crystalline structures as compared to the mesoporous hexagonal silica (Santa Barbara Anhydrous-15 (SBA-15)). SBA-15 was previously tested for both low and high-pressure applications and can serve as a benchmark in this study. Sorbent characterization using XRD, SEM, FTIR and N2 adsorption were conducted to assure the purity and structure of the sorbents. TGA analysis were conducted to establish the thermal stability of the sorbents under various temperatures. High-pressure CO2 adsorption was conducted from 0–35 bar using magnetic suspension balance (Rubotherm). Although the SBA-15 had the highest surface (527 m3/g) are of the three adsorbents, the CO2 adsorption capacity (0.42 mmol/g) was an order of magnitude less than the studies HUMs with SIFSIX-3-Ni having 2.6 mmol/g, NbOFFIVE-1-Ni achieving 2.5 mmol/g at 298 K. Multistage adsorption isotherms were obtained at different pressures. In addition, results indicate that electrostatics in HUMs are most effective at improving isosteric heat of adsorption Qst and CO2 uptake. Higher temperatures had negative effect on adsorption capacity for the HUMs and SBA-15 at pressures between 7–9 bar. In SAB-15 the effect of temperature is reversed in what is known as a cross over phenomena.

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“…Our aim with MPMC and MCMD is to leverage the best hardware available to date, increase the physical accuracy of traditional force field modeling through the inclusion of explicit, long‐range many‐body polarization in both the energetics and forces. We have used both codes in many published theoretical studies but have not formally introduced them until now.…”

Section: Introductionmentioning

confidence: 99%

MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems

Franz

Belof

McLaughlin

et al. 2019

Advcd Theory and Sims

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Advancements in parallel computing and hardware have allowed computational exploration of chemical systems of interest with unprecendented accuracy and efficiency. The typical development of molecular simulation software is initially inspired by a particular scientific inquiry. The softwares presented herein, MPMC (Massively Parallel Monte Carlo) and MCMD (Monte Carlo/Molecular Dynamics) were born out of a pursuit to simulate condensed phase physical and chemical interactions in porous materials. MPMC first began in 2005 and has been used for dozens of published results in the literature but has not yet been introduced in a standalone paper. MCMD is a more recent expansion and re‐write with some published work, focused on adding molecular dynamics algorithms for transport and other time‐dependent properties of chemical systems. Each software functions as a standalone with some unique and other overlapping features. A driving aim of this work is to consider periodic, long‐range polarization effects in classical simulation, and both codes are optimized to perform such calculations. Sample results will be presented which highlight methodically that inclusion of explicit polarization produces simulation results with predictive power which in general are in greater agreement with experiment than non‐polarizable analogous simulations.

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Impact of partial interpenetration in a hybrid ultramicroporous material on C₂H₂/C₂H₄separation performance

Cited by 41 publications

References 62 publications

Simultaneous interlayer and intralayer space control in two-dimensional metal−organic frameworks for acetylene/ethylene separation

Simultaneous interlayer and intralayer space control in two-dimensional metal−organic frameworks for acetylene/ethylene separation

Solid Sorbents as a Retrofit Technology for CO2 Removal from Natural Gas Under High Pressure and Temperature Conditions

MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems

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