Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal–organic frameworks
文献信息
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.
相关文献
How controlled and versatile is N-carboxy anhydride (NCA) polymerization at 0 °C? Effect of temperature on homo-, block- and graft (co)polymerization
Gijs J. M. Habraken, Maloes Peeters, Carin H. J. T. Dietz, Cor E. Koning
DOI: 10.1039/B9PY00337A
Microplasma synthesized gold nanoparticles for surface enhanced Raman spectroscopic detection of methylene blue
Xuanhe Li, Wei-Hung Chiang, Kuan Chang, Hujun Xu
DOI: 10.1039/D1RE00446H
Controlled room temperature ROP of L-lactide by ICl3: a simple halogen-bonding catalyst
Olivier Coulembier, Franck Meyer, Philippe Dubois
DOI: 10.1039/C0PY00013B
An intensified chlorination process of 4-nitroaniline in a liquid–liquid microflow system
Zhou Lan, Yangcheng Lu
DOI: 10.1039/D1RE00379H
Conducting polymer-coated thermally expandable microspheres
H. E. Cingil, J. A. Balmer, S. P. Armes, P. S. Bain
DOI: 10.1039/C0PY00108B
Increasing saturation: development of broadly applicable photocatalytic Csp2–Csp3 cross-couplings of alkyl trifluoroborates and (hetero)aryl bromides for array synthesis
Melda Sezen-Edmonds, Eric M. Simmons, Cullen L. Cavallaro
DOI: 10.1039/D1RE00192B
Preparation of an aminographene–aliphatic hydroxyl-terminated polysiloxane hybrid for synergistic enhancement of the mechanical and tribological performance of monomer casting nylon 6
Chengjie Li, Minghui Guo, Ying Dai, Peikuan Xu, Bin Shi, Dewang Hou, Ruiguang Li
DOI: 10.1039/D1RE00336D
Introducing deep eutectic solvents in enolate chemistry: synthesis of 1-arylpropan-2-ones under aerobic conditions
Paola Vitale, Luciana Cicco, Filippo Maria Perna, Vito Capriati
DOI: 10.1039/D1RE00297J
Correction: Facile synthesis of novel NH2-MIL-53(Fe)/AgSCN heterojunction composites as a highly efficient photocatalyst for ciprofloxacin degradation and H2 production under visible-light irradiation
Jungang Yi, Xianghui Wu, Huadong Wu, Jia Guo
DOI: 10.1039/D1RE90046C
您可能还喜欢
什么是2,6-二溴-4,8-双[(2-乙基己基)氧基]苯并[1,2-b:4,5-b']二噻吩(CAS号:1226782-13-3)?
2,6-二溴-4,8-双[(2-乙基己基)氧基]苯并[1,2-b:4,5-b']二噻吩是一种有机化合物,分子式为C23H32Br2O2S2。该化合物具有芳香性和...
木聚硫钠(CAS号:37319-17-8)的物理化学性质是什么?
木聚硫钠通常为无色或白色结晶性粉末,具有吸湿性。其分子量约为121.11 g/mol。木聚硫钠易溶于水,不溶于醇类和其他非极性溶剂。在酸性或碱性溶液中,木聚硫钠...
2-甲氧基-4-(三氟甲基)苄溴, JRD(CAS号:886500-59-0)适用哪些法规指南?
该化合物在合成、储存和运输过程中需遵循《全球化学品统一分类和标签制度》(GHS)的健康、环境和物理危险分类。在欧洲还需符合《化学品注册、评估、授权和限制》(RE...
1,4-Diazoniabicyclo[2.2.2]octane-1,4-disulfinate(CAS号:119752-83-9)的主要用途是什么?
1,4-二氮杂双环[2.2.2]辛烷-1,4-二硫酸二酯主要用于有机合成中的保护基团,特别是在保护胺基和硫醇基方面具有广泛应用。此外,它还用于一些特殊化学反应的...
如何处理含有4-(Bromomethyl)-2-fluorobenzenesulphonamide(CAS号:1645275-47-3)的废料?
含有4-(Bromomethyl)-2-fluorobenzenesulphonamide的废液应首先进行中和处理,以降低pH值,避免对环境造成腐蚀性影响。随后...
Loureiriol(CAS号:479195-44-3)的物理化学性质是什么?
Loureiriol是一种天然化合物,其分子式为C15H22O4。Loureiriol为无色结晶性粉末,具有较高的熔点和良好的热稳定性。其相对分子质量为262....
在合成中是否有3-氨基苯甲酰苯胺(CAS号:14315-16-3)的替代品?
在合成过程中,可以考虑使用类似结构的化合物作为3-氨基苯甲酰苯胺的替代品,例如N-苯基-3-氰基苯胺或N-苯基-3-硝基苯胺等,这些化合物具有相似的化学性质,可...
4-异氰酰苯基硼酸频哪醇酯(CAS号:380430-64-8)的市场或研究趋势如何?
4-异氰酰苯基硼酸频哪醇酯主要应用于有机合成、药物化学和材料科学领域。随着绿色化学的发展,该化合物因其高效的官能团转化能力和环境友好性而受到越来越多的关注。近年...
如何储存3β-乙酰氧基-7,25-甘遂二烯-24(R)-醇(CAS号:1352001-09-2)?
3β-乙酰氧基-7,25-甘遂二烯-24(R)-醇应储存在阴凉、干燥、通风良好的地方,避免直接光照。储存容器应密封,防止空气中的水分和氧气影响化合物的稳定性。建...
如何储存4-氟-2-甲基-1H-吲哚(CAS号:1260383-51-4)?
应将4-氟-2-甲基-1H-吲哚存放在阴凉、干燥、通风良好的地方,避免直接暴露在光照下。容器应密封,避免与空气中的水蒸气接触。建议在避光、温度不超过25℃的环境...
来源期刊
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.











![6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure](https://cnstatic.chemtradehub.com/structs/564/564-94-3-e746.webp)

![(1R,5R)-3-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azabicyclo[3.1.0]hexane-1-carboxylic acid structure (1R,5R)-3-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azabicyclo[3.1.0]hexane-1-carboxylic acid structure](https://cnstatic.chemtradehub.com/structs/116/1165450-63-4-bfe1.webp)
![N-[2-(2-Pyridinyl)ethyl]-1-propanamine structure N-[2-(2-Pyridinyl)ethyl]-1-propanamine structure](https://cnstatic.chemtradehub.com/structs/554/55496-57-6-22b4.webp)