Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal–organic frameworks
Literature Information
Jongwoo Park, Mayank Agrawal, Dorina F. Sava Gallis, Jacob A. Harvey, Jeffery A. Greathouse, David S. Sholl
Molecular modeling of mixture adsorption in nanoporous materials can provide insight into the molecular-level details that underlie adsorptive separations. Modeling of adsorption often employs a rigid framework approximation for computational convenience. All real materials, however, have intrinsic flexibility due to thermal vibrations of their atoms. In this article, we examine quantitative predictions of the adsorption selectivity for a dilute concentration of a chemical warfare agent, sarin, from bulk mixtures with aqueous and non-aqueous (methanol, isopropyl alcohol) solvents using metal–organic frameworks (MOFs). These predictions were made in MOFs approximated as rigid and also in MOFs allowed to have intrinsic flexibility. Including framework flexibility appears to have important consequences for quantitative predictions of adsorption selectivity, particularly for sarin/water mixtures. Our observations suggest the intrinsic flexibility of MOFs can have a nontrivial impact on adsorption modeling of molecular mixtures, especially for mixtures containing polar species and molecules of different sizes.
Related Literature
Ultrasonic process intensification during the preparation of dimethyl carbonate based on the alcoholysis of ethylene carbonate and the kinetic behavior of dimethyl carbonate
Yueyue He, Huaigang Cheng, Zihe Pan, Fangqin Cheng
DOI: 10.1039/D1RE00219H
Conducting polymer-coated thermally expandable microspheres
H. E. Cingil, J. A. Balmer, S. P. Armes, P. S. Bain
DOI: 10.1039/C0PY00108B
Fe- and Mn-modified SO42−/ZrO2 conjoined O2–Ac2O as a composite catalytic system for highly selective nitration of 1-nitronaphthalene with NO2 to valuable 1,5-dinitronaphthalene
Jiaqi Yan, Wenjin Ni, Ting Duan, Zhenpan Chen, Fangfang Zhao
DOI: 10.1039/D1RE00269D
Naphtha catalytic cracking to olefins over zirconia–titania catalyst
Emad N. Shafei, Mohammed Z. Albahar, Mohammad F. Aljishi, Ali N. Aljishi, Ali S. Alnasir, Hameed H. Al-Badairy, Mohammed A. Sanhoob
DOI: 10.1039/D1RE00290B
Tuning acid–base cooperativity to create bifunctional fiber catalysts for one-pot tandem reactions in water
Lijuan Jiang, Benyu Sun, Shuangshuang Liu, Mengmeng Du, Qianqian Hu, Honghui Gong, Baozhong Liu
DOI: 10.1039/D1RE00352F
Highly selective production of benzylamine from benzonitrile on metal-supported catalysts
Darío J. Segobia, Andrés F. Trasarti, Carlos R. Apesteguía
DOI: 10.1039/D1RE00234A
Towards chiral polystyrene based materials: controlled polymerization of p-(2,2′-diphenylethyl)styrene
Christiane Hohberger, Klaus Beckerle, Jun Okuda
DOI: 10.1039/B9PY00286C
Microwave desorption mechanism and microwave effect based on SO2 chemical dissociation and mass transfer of basic aluminium sulfate desulfurization rich liquid
Zijing Zhang, Junna Wang, Yu Feng, Weiwei Zhang, Shuangji Zuo, Jianmin Guo
DOI: 10.1039/D1RE00109D
You might also like
What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?
When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...
Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?
4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...
How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?
Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...
What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?
5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...
How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?
Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...
What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?
4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...
How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?
Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...
What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?
6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...
Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?
(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...
What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?
7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![[(2R)-6,6-Dimethyl-2-morpholinyl]methanol hydrochloride (1:1) structure [(2R)-6,6-Dimethyl-2-morpholinyl]methanol hydrochloride (1:1) structure](https://static.chemtradehub.com/structs/141/1416444-88-6-e06a.webp)

![8-Bromo-6-fluoro[1,2,4]triazolo[1,5-a]pyridin-2-amine structure 8-Bromo-6-fluoro[1,2,4]triazolo[1,5-a]pyridin-2-amine structure](https://static.chemtradehub.com/structs/125/1257705-51-3-9f4a.webp)
![Benzeneacetic acid, 2-bromo-α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)- structure Benzeneacetic acid, 2-bromo-α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)- structure](https://static.chemtradehub.com/structs/122/1228547-87-2-f296.webp)
