scholarly journals In silico prediction of MOFs with high deliverable capacity or internal surface area

2015 ◽  
Vol 17 (18) ◽  
pp. 11962-11973 ◽  
Author(s):  
Yi Bao ◽  
Richard L. Martin ◽  
Maciej Haranczyk ◽  
Michael W. Deem

Metal–organic frameworks (MOFs) offer unprecedented atom-scale design and structural tunability, largely due to the vast number of possible organic linkers which can be utilized in their assembly.

Author(s):  
Jiangyan Yuan ◽  
Jie Dong ◽  
Sheng-Bin Lei ◽  
Wenping Hu

As a new type of inorganic-organic hybrid materials with adjustable structures, high internal surface area and unique optical characteristics, Metal-Organic Frameworks (MOFs) with long afterglow behavior have attract more attention....


The Analyst ◽  
2016 ◽  
Vol 141 (4) ◽  
pp. 1279-1285 ◽  
Author(s):  
Min-Qiang Wang ◽  
Cui Ye ◽  
Shu-Juan Bao ◽  
Yan Zhang ◽  
Ya-Nan Yu ◽  
...  

Metal–organic frameworks (MOFs) have recently attracted much interest in electrochemical fields due to their controlled porosity, large internal surface area, and countless structural topologies.


2021 ◽  
Vol 33 (2) ◽  
pp. 245-252
Author(s):  
ABHINANDAN RANA

Metal-organic frameworks (MOFs) are inorganic-organic hybrid porous materials that are composed of positively charged metal ions and organic linkers. The metal ions form nodes that connect the arms of the linkers together to form one-, two-, or three-dimensional structures. Due to this void structure, MOFs have an unusually large internal surface area. They have received enormous interest in recent years particularly as newly developed porous materials. They possess a wide range of potential applications like gas storage, catalysis, sensors, drug delivery, adsorption, etc. In present review article, synthetic methods and applications of MOFs have been discussed.


Energies ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 964
Author(s):  
Thomas Steiner ◽  
Daniel Neurauter ◽  
Peer Moewius ◽  
Christoph Pfeifer ◽  
Verena Schallhart ◽  
...  

This study investigates geometric parameters of commercially available or recently published models of catalyst substrates for passenger vehicles and provides a numerical evaluation of their influence on heat-up behavior. Parameters considered to have a significant impact on the thermal economy of a monolith are: internal surface area, heat transfer coefficient, and mass of the converter, as well as its heat capacity. During simulation experiments, it could be determined that the primary role is played by the mass of the monolith and its internal surface area, while the heat transfer coefficient only has a secondary role. Furthermore, an optimization loop was implemented, whereby the internal surface area of a commonly used substrate was chosen as a reference. The lengths of the thin wall and high cell density monoliths investigated were adapted consecutively to obtain the reference internal surface area. The results obtained by this optimization process contribute to improving the heat-up performance while simultaneously reducing the valuable installation space required.


Sensors ◽  
2021 ◽  
Vol 21 (5) ◽  
pp. 1679
Author(s):  
Roberta Puglisi ◽  
Anna L. Pellegrino ◽  
Roberto Fiorenza ◽  
Salvatore Scirè ◽  
Graziella Malandrino

Gadolinium metal-organic frameworks (Gd-MOFs) and Eu-doped Gd-MOFs have been synthesized through a one-pot green approach using commercially available reagents. The 1,4-benzenedicarboxylic acid (H2-BDC) and 2,6-naphthalenedicarboxylic acid (H2-NDC) were chosen as ditopic organic linkers to build the 3D structure of the network. The Gd-MOFs were characterized using powder X-ray diffraction (XRD), FT-IR spectroscopy, field emission scanning electron microscopy (FE-SEM) and N2 adsorption–desorption analysis. The Gd-MOF structures were attributed comparing the XRD patterns, supported by the FT-IR spectra, with data reported in the literature for Ln-MOFs of similar lanthanide ionic radius. FE-SEM characterization points to the effect of the duration of the synthesis to a more crystalline and organized structure, with grain dimensions increasing upon increasing reaction time. The total surface area of the MOFs has been determined from the application of the Brunauer–Emmett–Teller method. The study allowed us to correlate the processing conditions and ditopic linker dimension to the network surface area. Both Gd-MOF and Eu-doped Gd-MOF have been tested for sensing of the inorganic ions such as Fe3+ and Cr2O72−.


CrystEngComm ◽  
2021 ◽  
Author(s):  
Jiaqi Wang ◽  
Yiling Quan ◽  
Guoxiang Wang ◽  
Dazhi Wang ◽  
Jie Xiao ◽  
...  

Metal–organic frameworks (MOFs) attracted considerable attention through their large specific surface area and excellent adjustable voids. A one-step solvothermal method is proposed herein to fabricate the 3D hollow cage copper-cobalt...


Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 185 ◽  
Author(s):  
Guido Giammaria ◽  
Gerard van Rooij ◽  
Leon Lefferts

The goal of this study is to develop a method to distinguish between plasma chemistry and thermal effects in a Dielectric Barrier Discharge nonequilibrium plasma containing a packed bed of porous particles. Decomposition of CaCO3 in Ar plasma is used as a model reaction and CaCO3 samples were prepared with different external surface area, via the particle size, as well as with different internal surface area, via pore morphology. Also, the effect of the CO2 in gas phase on the formation of products during plasma enhanced decomposition is measured. The internal surface area is not exposed to plasma and relates to thermal effect only, whereas both plasma and thermal effects occur at the external surface area. Decomposition rates were in our case found to be influenced by internal surface changes only and thermal decomposition is concluded to dominate. This is further supported by the slow response in the CO2 concentration at a timescale of typically 1 minute upon changes in discharge power. The thermal effect is estimated based on the kinetics of the CaCO3 decomposition, resulting in a temperature increase within 80 °C for plasma power from 0 to 6 W. In contrast, CO2 dissociation to CO and O2 is controlled by plasma chemistry as this reaction is thermodynamically impossible without plasma, in agreement with fast response within a few seconds of the CO concentration when changing plasma power. CO forms exclusively via consecutive dissociation of CO2 in the gas phase and not directly from CaCO3. In ongoing work, this methodology is used to distinguish between thermal effects and plasma–chemical effects in more reactive plasma, containing, e.g., H2.


2019 ◽  
Vol 31 (3) ◽  
pp. 367-388 ◽  
Author(s):  
Ayesha Rehman ◽  
Sarah Farrukh ◽  
Arshad Hussain ◽  
Erum Pervaiz

The most important environmental challenge that the world is facing today is the control of the quantity of CO2 in the atmosphere, because it causes global warming. Increase in the global temperature results in greenhouse gas emission, interruption of the volcanic activity, and climatic changes. The alarming rise of the CO2 level impels to take some serious action to control these climatic changes. Various techniques are being utilized to capture CO2. However, chemical absorption and adsorption are supposed to be the most suitable techniques for post-combustion CO2 capture, but the main focus is on adsorption. The aim of this study is to provide a brief overview on the CO2 adsorption by a novel class of adsorbents called the metal–organic framework. The metal–organic framework is a porous material having high surface area with high CO2 adsorption capacity. The metal–organic frameworks possess dynamic structure and have large capacity to adsorb CO2 at either low pressure or high pressure due to its cavity size and surface area. Adsorption of CO2 in the metal–organic framework at various pressures depends upon pore volume and heat of adsorption correspondingly. In this review, different synthesis methods of the metal–organic framework such as slow evaporation, solvo thermal, mechanochemical, electrochemical, sonochemical, and microwave-assisted synthesis are briefly described as the structure of the metal–organic frameworks are mostly dependent upon synthesis techniques. In addition to this, different strategies are discussed to increase the CO2 adsorption capacity in the metal organic-framework. [Formula: see text]


2004 ◽  
Vol 67 (5) ◽  
pp. 1017-1021 ◽  
Author(s):  
JOHN B. LUCHANSKY ◽  
JEFFREY E. CALL

Commercially prepared frankfurters were formulated with and without ~1.4% potassium lactate and 0.1% sodium diacetate and were subsequently processed in cellulose casings coated with and without nisin (~50,000 IU per square inch of internal surface area) to control the outgrowth of Listeria monocytogenes during refrigerated storage. The frankfurters were inoculated with ~5 log CFU per package of a five-strain mixture of L. monocytogenes and then vacuum sealed before being stored at 4° C for 60 to 90 days. Surviving organisms were recovered and enumerated by rinsing each package with 18 ml of sterile 0.1% peptone water and plating onto MOX selective agar. The data for each of two trials were averaged. In packages that contained frankfurters formulated with potassium lactate and sodium diacetate and prepared in nisin-coated casings, L. monocytogenes levels decreased by 1.15 log CFU per package after 90 days of storage. L. monocytogenes levels decreased by 0.95 log CFU per package in frankfurters that were prepared in casings that were not coated with nisin. In packages of frankfurters that were formulated without potassium lactate and sodium diacetate and prepared in nisin-coated casings, L. monocytogenes levels decreased by 0.88 log CFU per package after 15 days of storage but then increased appreciablythereafter over a 60-day period of refrigerated storage. There was also an appreciable increase in pathogen numbers during 60 days of storage in otherwise similar frankfurters formulated without potassium lactate and sodium diacetate prepared in casings that were not coated with nisin. These data confirm that potassium lactate and sodium diacetate display listeriostatic activity as an ingredient of commercial frankfurters. These data also establish that cellulose casings coated with nisin display only moderate antilisterial activity in vacuum-sealed packages of commercially prepared frankfurters during storage at 4° C.


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