Gas Adsorption Characteristics of Metal–Organic Frameworks via Quartz Crystal Microbalance Techniques

2012 ◽  
Vol 116 (29) ◽  
pp. 15313-15321 ◽  
Author(s):  
Anandram Venkatasubramanian ◽  
Milad Navaei ◽  
Kevin R. Bagnall ◽  
Ken C. McCarley ◽  
Sankar Nair ◽  
...  
Keyword(s):  
Quartz Crystal Microbalance ◽  
Quartz Crystal ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Characteristics ◽  
Metal Organic

scholarly journals Nanoporous MIL-101(Cr) as a sensing layer coated on a quartz crystal microbalance (QCM) nanosensor to detect volatile organic compounds (VOCs)

RSC Advances ◽  
2019 ◽  
Vol 9 (42) ◽  
pp. 24460-24470 ◽  
Author(s):  
Elahe Haghighi ◽  
Sedigheh Zeinali
Keyword(s):  
Volatile Organic Compounds ◽  
Surface Area ◽  
Organic Compounds ◽  
Quartz Crystal Microbalance ◽  
Quartz Crystal ◽  
Metal Organic Frameworks ◽  
Volatile Organic ◽  
Metal Organic

Metal–organic frameworks can be used as sensing layer in QCM fabrication because of their huge surface area.

scholarly journals Ultra-Stable UiO-66 Involved Molecularly Imprinted Polymers for Specific and Sensitive Determination of Tyramine Based on Quartz Crystal Microbalance Technology

Polymers ◽  
2020 ◽  
Vol 12 (2) ◽  
pp. 281
Author(s):  
Chi-Xuan Yao ◽  
Ning Zhao ◽  
Jing-Min Liu ◽  
Guo-Zhen Fang ◽  
Shuo Wang
Keyword(s):  
Quartz Crystal Microbalance ◽  
Quartz Crystal ◽  
Selective Adsorption ◽  
Sol Gel ◽  
Metal Organic Frameworks ◽  
Trace Detection ◽  
Molecular Imprinted Polymers ◽  
Imprinted Polymers ◽  
Adsorption Affinity ◽  
Metal Organic

A rapid method was developed to determine the content of tyramine in food on the basis of the combination of molecular imprinting technique and the metal-organic frameworks. We developed the new molecular imprinted polymers based on metal-organic frameworks UiO-66 (named UiO-66@MIPs) as the sensing recognition element, the non-molecular imprinted polymers based on UiO-66 (named UiO-66@NIPs) was synthesized according the same steps without tyramine for comparison. The characterization of obtained UiO-66@MIPs was investigated through a series of characterization experiments. The results indicated that the octahedral shaped UiO-66 was encapsulated in the sol-gel polymer film, with a desirable thermal stability and possessed a specific surface area (SSA) of 994.3 m2·g−1. The imprinting factor of the UiO-66@MIPs for tyramine was 1.956 in static experiment. This indicates the synthesized UiO-66@MIPs have outstanding performance compered to UiO-66@NIPs on the static adsorption quantity and selective adsorption affinity. It’s to make use of advantages of the synthetic materials to develop a quartz crystal microbalance (QCM) sensor for the sensitive detection of tyramine. The detection limit of the system was 61.65 μg·L−1 within measurable concentration range from 80 to 500 μg·L−1. The prepared QCM sensor was verified in selectivity and application. The UiO-66@MIPs possess good behavior on selectivity, absorptivity, and chemical stability, so the UiO-66@MIPs achieve accurate and rapid trace detection of biogenic amines in food combining with the quartz crystal microbalance.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models

2020 ◽  
Vol 124 (49) ◽  
pp. 26801-26813
Author(s):  
Dayton J. Vogel ◽  
Zachary R. Lee ◽  
Caitlin A. Hanson ◽  
Susan E. Henkelis ◽  
Caris M. Smith ◽  
...  
Keyword(s):  
Rare Earth ◽  
Periodic Structure ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Acid Gas ◽  
Metal Organic

scholarly journals Non-Interpenetrated Metal–Organic Frameworks Based on Copper(II) Paddlewheel and Oligoparaxylene-Isophthalate Linkers: Synthesis, Structure, and Gas Adsorption

2016 ◽  
Vol 138 (10) ◽  
pp. 3371-3381 ◽  
Author(s):  
Yong Yan ◽  
Michal Juríček ◽  
François-Xavier Coudert ◽  
Nicolaas A. Vermeulen ◽  
Sergio Grunder ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic

Screening the Effect of Water Vapour on Gas Adsorption Performance: Application to CO2Capture from Flue Gas in Metal-Organic Frameworks

ChemSusChem ◽  
2017 ◽  
Vol 10 (7) ◽  
pp. 1543-1553 ◽  
Author(s):  
Nicolas Chanut ◽  
Sandrine Bourrelly ◽  
Bogdan Kuchta ◽  
Christian Serre ◽  
Jong-San Chang ◽  
...  
Keyword(s):  
Water Vapour ◽  
Flue Gas ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Adsorption Performance ◽  
Effect Of Water ◽  
Metal Organic

Enhanced performance in gas adsorption and Li ion batteries by docking Li+ in a crown ether-based metal–organic framework

2016 ◽  
Vol 52 (14) ◽  
pp. 3003-3006 ◽  
Author(s):  
Linyi Bai ◽  
Binbin Tu ◽  
Yi Qi ◽  
Qiang Gao ◽  
Dong Liu ◽  
...  
Keyword(s):  
Crown Ether ◽  
Metal Ions ◽  
Gas Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Li Ion Batteries ◽  
Metal Organic ◽  
Li Ion ◽  
Organic Framework

Incorporating supramolecular recognition units, crown ether rings, into metal–organic frameworks enables the docking of metal ions through complexation for enhanced performance.

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