Assembly of Two Flexible Metal–Organic Frameworks with Stepwise Gas Adsorption and Highly Selective CO2 Adsorption

2014 ◽  
Vol 14 (5) ◽  
pp. 2375-2380 ◽  
Author(s):  
Jing Wang ◽  
Jiahuan Luo ◽  
Jun Zhao ◽  
Dong-Sheng Li ◽  
Guanghua Li ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Metal Organic ◽  
Flexible Metal

Thermally Activated Dynamic Gating Underlies Higher Gas Adsorption at Higher Temperatures in Metal Organic Frameworks

2021 ◽  
Author(s):  
Abhishek Sharma ◽  
Nimish Dwarkanath ◽  
Sundaram Balasubramanian
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Tools ◽  
Thermally Activated ◽  
Complementary Role ◽  
Metal Organic ◽  
Flexible Metal

In unraveling the mechanism of kinetically governed gas adsorption in flexible metal-organic frameworks (MOFs), the careful employment of advanced computational tools can play a vital complementary role to experiments. Herein,...

scholarly journals Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks

2017 ◽  
Vol 8 (3) ◽  
pp. 2373-2380 ◽  
Author(s):  
Sameh K. Elsaidi ◽  
Mona H. Mohamed ◽  
Cory M. Simon ◽  
Efrem Braun ◽  
Tony Pham ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Gas Separations ◽  
Guest Molecules ◽  
Grid Networks ◽  
Ring Rotation ◽  
Metal Organic ◽  
Flexible Metal ◽  
As Stress ◽  
External Stimuli

Dynamic and flexible metal–organic frameworks (MOFs) that respond to external stimuli, such as stress, light, heat, and the presence of guest molecules, hold promise for applications in chemical sensing, drug delivery, gas separations, and catalysis.

scholarly journals Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes

2019 ◽  
Vol 2 (4) ◽  
pp. 1800177 ◽  
Author(s):  
Sven M. J. Rogge ◽  
Ruben Goeminne ◽  
Ruben Demuynck ◽  
Juan José Gutiérrez‐Sevillano ◽  
Steven Vandenbrande ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Hybrid Monte Carlo ◽  
Metal Organic ◽  
Flexible Metal

scholarly journals Structural Basis of CO2 Adsorption in a Flexible Metal-Organic Framework Material

Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 354 ◽  
Author(s):  
Andrew Allen ◽  
Winnie Wong-Ng ◽  
Eric Cockayne ◽  
Jeffrey Culp ◽  
Christopher Matranga
Keyword(s):  
Structure Determination ◽  
Gas Adsorption ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
Gas Pressure ◽  
Structural Basis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Metal Organic ◽  
Flexible Metal

This paper reports on the structural basis of CO2 adsorption in a representative model of flexible metal-organic framework (MOF) material, Ni(1,2-bis(4-pyridyl)ethylene)[Ni(CN)4] (NiBpene or PICNIC-60). NiBpene exhibits a CO2 sorption isotherm with characteristic hysteresis and features on the desorption branch that can be associated with discrete structural changes. Various gas adsorption effects on the structure are demonstrated for CO2 with respect to N2, CH4 and H2 under static and flowing gas pressure conditions. For this complex material, a combination of crystal structure determination and density functional theory (DFT) is needed to make any real progress in explaining the observed structural transitions during adsorption/desorption. Possible enhancements of CO2 gas adsorption under supercritical pressure conditions are considered, together with the implications for future exploitation. In situ operando small-angle neutron and X-ray scattering, neutron diffraction and X-ray diffraction under relevant gas pressure and flow conditions are discussed with respect to previous studies, including ex situ, a priori single-crystal X-ray diffraction structure determination. The results show how this flexible MOF material responds structurally during CO2 adsorption; single or dual gas flow results for structural change remain similar to the static (Sieverts) adsorption case, and supercritical CO2 adsorption results in enhanced gas uptake. Insights are drawn for this representative flexible MOF with implications for future flexible MOF sorbent design.

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>

N-Functionality Actuated Largely Improved CO2 Adsorption and Nanomolar Turn-on Detection of Organo-Toxins with Guest-Induced Fluorescence Modulation in Isostructural Diamondoid Frameworks

2021 ◽  
Author(s):  
Manpreet Singh ◽  
Athulya S. Palakkal ◽  
Renjith S. Pillai ◽  
Subhadip Neogi
Keyword(s):  
Carbon Dioxide ◽  
Functional Group ◽  
Co2 Adsorption ◽  
Metal Organic Frameworks ◽  
Turn On ◽  
Metal Organic ◽  
Fluorescence Modulation

Metal-organic frameworks (MOFs) have surfaced as incipient class of multifaceted materials for selective carbon dioxide (CO2) adsorption and luminescent detection of assorted classes of lethal organo-aromatics, where functional group assisted...

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

Methane storage in flexible metal–organic frameworks with intrinsic thermal management

Nature ◽  
2015 ◽  
Vol 527 (7578) ◽  
pp. 357-361 ◽  
Author(s):  
Jarad A. Mason ◽  
Julia Oktawiec ◽  
Mercedes K. Taylor ◽  
Matthew R. Hudson ◽  
Julien Rodriguez ◽  
...  
Keyword(s):  
Thermal Management ◽  
Metal Organic Frameworks ◽  
Methane Storage ◽  
Metal Organic ◽  
Flexible Metal
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