Trace benzene removal from vinyl acetate with ZIFs: A computational study

Dong, Xiuqin; Chen, Shumin; Chen, Yifei; Zhang, Minhua

doi:10.1016/j.comptc.2019.04.017

“…The intermolecular interaction can be considered as the sum of the van der Waals interaction and Coulombic interaction, which can be described as a formula u italicij ( r ij ) = 4 ε italicij [ ( σ ij r ij ) 12 − ( σ ij r ij ) 6 ] + q i q j 4 π ε 0 r italicij where i and j represent two kinds of atoms, r ij is the distance between site i and site j , q i and q j are the electrostatic charges of the site i and site j , respectively, δ ij and ε ij are the LJ parameters, and ε 0 is the permittivity of vacuum. The calculation of the Coulomb interaction potential energy was obtained using the Ewald summation method.…”

Section: Methodsmentioning

confidence: 99%

“…The intermolecular interaction can be considered as the sum of the van der Waals interaction and Coulombic interaction, which can be described as a formula 33 = + u r r r q q r ( ) 4 4…”

Section: Modeling and Simulation In Gcmcmentioning

confidence: 99%

Theoretical Design of MOFs and PSA Process for Efficient Separation of CF₄/NF₃

Zhang

¹

,

Liu

²

,

Li

³

et al. 2023

Ind. Eng. Chem. Res.

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Nitrogen trifluoride (NF 3 ) is a kind of electronic specialty gas used as an etchant for the production of semiconductor chips. However, trace amounts of CF 4 impurities in the NF 3 product have seriously limited its application. In this work, high-throughput calculations were used to efficiently screen the metal−organic frameworks (MOFs) with excellent CF 4 -selective adsorption performance based on the 796 MOFs from the CoRE MOF database and 10 top-performing materials were identified, in which JUCXEK stands out with the highest CF 4 selectivity of 50.15. We designed JUCXEK material by changing the metal sites, and Zr-JUCXEK was found to be the most promising material used in industry. The pressure swing adsorption (PSA) process simulation using Zr-JUCXEK as the adsorbent was further designed to verify its industrial values. The CF 4 outlet concentration and NF 3 recovery meet the industrial requirement, indicating that Zr-JUCXEK possesses the ability to remove CF 4 and obtain highquality NF 3 products.

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“…Computational studies of ZIF-8 complexes can be broadly grouped into several classes: DFT calculations of interaction energies between ZIF-8 components (Zn clusters) and small molecules, [78][79][80][81] periodic DFT calculations of the extended solid-state structures with or without guests, [81][82][83][84][85][86][87] and Monte Carlo simulations of small molecule adsorption and diffusion. [87][88][89] Our aim was to determine if FMe520 could be encapsulated into the ZIF-8 sodalite (SOD) cage without significant destabilization and if evidence could be obtained as to the preferred orientations between the functional groups of FMe520 and the structural elements of ZIF-8. To this end, a ZIF-8 SOD cage omitting coordinatively unsaturated imidazolate ligands was derived from crystallographic structural data; the resulting 420 atom subunit had an overall assigned charge of 12+.…”

Section: Materials Advances Papermentioning

confidence: 99%

Facile supramolecular strategy to construct solid fluorophore@metal–organic framework composites

Trifoi,

Hodgson,

Dogantzis

et al. 2024

Preprint

0

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<p>The design and synthesis of a microporous construct based on the entrapment of an emissive fluorescein derivative in a zinc 2-methylimidazolate (ZIF-8) metal–organic framework (MOF) is detailed. Synthesis of the MOF in the presence of a fluorophore enables the capture and dispersal of dye molecules within the framework. Within the resulting supramolecular assemblies, the fluorophore components show excellent photophysical properties such as high emission and increased fluorescence lifetime, despite the tendency of the dye to undergo aggregation-caused quenching in the solid-state, as well as a 4-fold enhancement of the fluorophore's photostability. The demonstration that supramolecular events can be invoked to construct solid fluorescent systems from separate components is realized. The encapsulation of the fluorescein in an enclosed subunit of the ZIF-8 framework was modelled using the density-functional tight-binding method. Furthermore, the fluorophore@MOF composite can be internalized by mammalian macrophage cells and transported to lysosomes without disrupting cell viability. In principle, this simple protocol can evolve into a general strategy for intracellular delivery of functional molecular components for targeted bioimaging or theranostic applications.</p>

show abstract

“…Computational studies of ZIF-8 complexes can be broadly grouped into several classes: DFT calculations of interaction energies between ZIF-8 components (Zn clusters) and small molecules, [78][79][80][81] periodic DFT calculations of the extended solid-state structures with or without guests, [81][82][83][84][85][86][87] and Monte Carlo simulations of small molecule adsorption and diffusion. [87][88][89] Our aim was to determine if FMe520 could be encapsulated into the ZIF-8 sodalite (SOD) cage without significant destabilization and if evidence could be obtained as to the preferred orientations between the functional groups of FMe520 and the structural elements of ZIF-8. To this end, a ZIF-8 SOD cage omitting coordinatively unsaturated imidazolate ligands was derived from crystallographic structural data; the resulting 420 atom subunit had an overall assigned charge of 12+.…”

Section: Materials Advances Papermentioning

confidence: 99%