Diffusion as a function of guest molecule length and functionalization in flexible metal–organic frameworks

Zheng, Bin; Wang, Lianli; Du, Lifei; Pan, Yichang; Lai, Zhiping; Huang, Kuo‐Wei; Du, Huiling

doi:10.1039/c6mh00047a

Cited by 23 publications

(23 citation statements)

References 41 publications

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“…The UFF-FM force field was exceptionally good at estimating energy barriers of Zeolitic Imidazolate Framework (ZIF) with pyrazole linkers in ZIF-8 (Zn-pyrazole) and ZIF-67 (Co-pyrazole). The energy barriers from UFF-FM and DFT were in line with previous computational studies and experiments of ZIF-8 55 and ZIF-67. 6,30 The force field energy barriers for HAJLIO (Fe-pyrazole) and DEGJIK (Cu-pyridyltetrazole) were also close to those in DFT calculations.…”

Section: Nudged Elastic Band (Neb)supporting

confidence: 87%

High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene

Pramudya

Bonakala

Antypov

et al. 2020

Phys. Chem. Chem. Phys.

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Section: Nudged Elastic Band (Neb)supporting

confidence: 87%

High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene

Pramudya

Bonakala

Antypov

et al. 2020

Phys. Chem. Chem. Phys.

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“…The diffusion coefficients of a wide range of linear alkanes have been determined in a variety of porous materials. − Using molecular dynamics simulations, researchers have calculated the self-diffusivity of n -butane in UiO-66 at 270 K to fall between 1.67 × 10 –8 and 7.7 × 10 –8 cm 2 s –1 , depending on loading . Although we were unable to match the computational study by performing an isothermal experiment at 270 K (due to rapid depletion of butane at that temperature), the measured diffusion coefficients were found to depend exponentially on temperature; therefore, our results can easily be extrapolated to the higher temperature.…”

Section: Results and Discussionmentioning

confidence: 94%

Alkane–OH Hydrogen Bond Formation and Diffusion Energetics of n-Butane within UiO-66

et al. 2017

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Hydrocarbon diffusion and binding within porous molecular networks are critical to catalysis, separations, and purification technologies. Fundamental insight into n-butane uptake and mobility within a new class of materials for separations, metal−organic frameworks (MOFs), has been gained through in situ infrared spectroscopy. These ultrahigh vacuum (UHV) based measurements revealed that adsorption of n-butane within UiO-66 proceeds through the formation of hydrogen bonds between the alkane molecules and hydroxyl groups located at the inorganic node of UiO-66. Modeling the gas transport of n-butane with Fick's second law yielded diffusion coefficients at several temperatures. The Arrhenius parameter for the activation energy of diffusion was found to be 21.0 ± 1.2 kJ/mol. These studies have further shown that the rate-determining step for diffusion is likely the dissociation of n-butane from a binding site located within the tetrahedral pores of UiO-66.

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“…In recent years, polymerization is also a frequently used method for the development of superhydrophobic sponges, where a polymer is cross-linked leading to the formation of polymeric chains that can act as a cross-link agent for connecting hydrophobic materials with the surface of the sponges (Figure 4) [39,40]. it is characterized by high porosity, large surface area, low cost, exceptional chemical and thermal stability and special pore size [72,73]. The successful integration of both materials on the surface of the commercial melamine sponge, led to the development of a superhydrophobic sponge with excellent oil removal performance, as its mass-based oil absorption capacity varied between 1000 and 3800 wt% [58].…”

Section: Methods For Commercial Melamine Sponge Modificationmentioning

confidence: 99%

Commercial Sponges as A Novel Technology for Crude Oil Removal from Seawater and Industrial Wastewater: A Review

Pavlatou

2020

BJSTR

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The global use of crude oil for energy applications has increased during the last decades, leading to an extensive release of oil into the environment as well. Thus, contamination deriving from oil spills and industrial wastewater has been recognized as one of the major environmental issues, imposing a serious threat to both human and marine ecosystem health. Treatment of contamination and pollution caused by crude oil constitutes a quite challenging and elaborate process. Among the conventional technologies applied for oil-water separation, oil absorption process has been widely examined in recent years. Commercial sponges, such as melamine and polyurethane sponges, have attracted great attention in the field of crude oil removal both from seawater and industrial wastewater, due to their low cost, high porous three-dimensional (3D) structure, low density, excellent mechanical properties and remarkable reusability. However, the amphipathic nature of commercial sponges limits their application for oil absorption treatment processes. In order to improve their oil absorption performance, several modification methods have been utilized. In the current manuscript, an overview of various methods used for the superhydrophobic/Superoleophilicity modification of commercially available sponges for oil-water separation, is provided, in order to highlight the potential use of these sponges as a novel, highly efficient, low-cost, recyclable and environmental friendly absorbent for the recovery of spilled crude oil both from seawater and industrial wastewater.

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Diffusion as a function of guest molecule length and functionalization in flexible metal–organic frameworks

Abstract: Understanding guest diffusion in nanoporous host–guest systems is crucial in the efficient design of metal–organic frameworks (MOFs) for chemical separation and drug delivery applications.

Cited by 23 publications

References 41 publications

High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene

High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene

Alkane–OH Hydrogen Bond Formation and Diffusion Energetics of n-Butane within UiO-66

Commercial Sponges as A Novel Technology for Crude Oil Removal from Seawater and Industrial Wastewater: A Review

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