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排序方式: 共有8739条查询结果,搜索用时 46 毫秒
1.
Reshma Jose Dr. Srinivasu Kancharlapalli Dr. Tapan K. Ghanty Prof. Sourav Pal Prof. Gopalan Rajaraman 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(18):e202104526
The coordinatively unsaturated chromium(II)-based Cr3[(Cr4Cl)3(BTT)8]2 (Cr−BTT; BTT3−=1,3,5-benzenetristetrazolate) metal–organic framework (MOF) has been shown to exhibit exceptional selectivity towards adsorption of O2 over N2/H2. Using periodic density functional theory (DFT) calculations, we attempted to decipher the origin of this puzzling selectivity. By computing and analyzing the magnetic exchange coupling, binding energies, the partial density of states (pDOS), and adsorption isotherms for the pristine and gas-bound MOFs [(Cr4(X)4Cl)3(BTT)8]3− (X=O2, N2, and H2), we unequivocally established the role of spin states and spin coupling in controlling the gas selectivity. The computed geometries and gas adsorption isotherms are consistent with the earlier experiments. The binding of O2 to the MOF follows an electron-transfer mechanism resulting in a CrIII superoxo species (O2.−) with a very strong antiferromagnetic coupling between the two centers, whereas N2/H2 are found to weakly interact with the metal center and hence only slightly perturb the associated coupling constants. Although the gas-bound and unbound MOFs have an S=0 ground state (GS), the nature of spin the configurations and the associated magnetic exchanges are dramatically different. The binding energy and the number of oxygen molecules that can favorably bind to the Cr center were found to vary with respect to the spin state, with a significant energy margin (47.6 kJ mol−1). This study offers a hitherto unknown strategy of using spin state/spin couplings to control gas adsorption selectivity in MOFs. 相似文献
2.
3.
Saunoriene Loreta Ragulskis Minvydas Cao Jinde Sanjuán Miguel A. F. 《Nonlinear dynamics》2021,104(1):739-751
Nonlinear Dynamics - The Wada index based on the weighted and truncated Shannon entropy is presented in this paper. The proposed Wada index can detect if a given basin boundary is a Wada boundary.... 相似文献
4.
Nieto Alexandre R. Zotos Euaggelos E. Seoane Jesús M. Sanjuán Miguel A. F. 《Nonlinear dynamics》2020,99(4):3029-3039
Nonlinear Dynamics - We show that the presence of KAM islands in nonhyperbolic chaotic scattering has deep implications on the unpredictability of open Hamiltonian systems. When the energy of the... 相似文献
5.
Hernández-Monje Diana Giraldo Liliana Moreno-Piraján Juan Carlos 《Journal of Thermal Analysis and Calorimetry》2020,142(4):1511-1522
Journal of Thermal Analysis and Calorimetry - Immersion enthalpies of activated carbons modified on their chemical surface were determined in benzene, cyclohexane, hexane, ethanol and water. Three... 相似文献
6.
Non-equilibrium self-assembly is ubiquitous in physico-chemical and biological systems, and manifests itself at different scales, ranging from the molecular to the cosmological. The formation of microtubules, gels, cells and living beings among many others takes place through self-assembly under nonequilibrium conditions. We propose a general thermodynamic non-equilibrium model to understand the formation of assembled structures such as gels and Liesegang patterns and at the same time able to describe the kinetics and the energetics of the structure formation process. The model is supported for a global mechanism to obtain self-assembled structures from building blocks via activation, deactivation, assembly, and disassembly processes. It is proposed that the resulting structures can be characterised by a structural parameter. Our model may contribute to a better understanding of non-equilibrium self-assembly processes and give deeper insight as to how to obtain a specific structural architecture to materials, such as hydrogels which are of great importance in the design of advanced devices and novel materials. 相似文献
7.
Alberto Guilln Jos Martínez Juan Miguel Carceller Luis Javier Herrera 《Entropy (Basel, Switzerland)》2020,22(11)
The main goal of this work is to adapt a Physics problem to the Machine Learning (ML) domain and to compare several techniques to solve it. The problem consists of how to perform muon count from the signal registered by particle detectors which record a mix of electromagnetic and muonic signals. Finding a good solution could be a building block on future experiments. After proposing an approach to solve the problem, the experiments show a performance comparison of some popular ML models using two different hadronic models for the test data. The results show that the problem is suitable to be solved using ML as well as how critical the feature selection stage is regarding precision and model complexity. 相似文献
8.
Ortiz Adolfo Yang Jianhua Coccolo Mattia Seoane Jesús M. Sanjuán Miguel A. F. 《Nonlinear dynamics》2020,102(4):2323-2337
Nonlinear Dynamics - The main purpose of this paper is to study both the underdamped and the overdamped dynamics of the nonlinear Helmholtz oscillator with a fractional-order damping. For that... 相似文献
9.
Laurens D. B. Mandemaker Miguel Rivera-Torrente Guusje Delen Dr. Jan P. Hofmann Dr. Matthias Lorenz Dr. Alex Belianinov Prof. Dr. Bert M. Weckhuysen 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(3):691-698
Metal–organic frameworks (MOFs) are a promising class of materials for many applications, due to their high chemical tunability and superb porosity. By growing MOFs as (thin-)films, additional properties and potential applications become available. Here, copper (II) 1,3,5-benzenetricarboxylate (Cu-BTC) metal–organic framework (MOF) thin-films are reported, which were synthesized by spin-coating, resulting in “nanowebs”, that is, fiber-like structures. These surface-mounted MOFs (SURMOFs) were studied by using photoinduced force microscopy (PiFM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). The optimal concentration of precursors (10 mm ) was determined that resulted in chemically homogeneous, pure nanowebs. Furthermore, the morphology and (un)coordinated Cu sites in the web were tuned by varying the rotation speed of the spin-coating process. X-ray diffraction (XRD) analysis showed that rotation speeds ≥2000 rpm (with precursors in a water/ethanol solution) generate the catena-triaqua-μ-(1,3,5-benzenetricarboxylate)-copper(II), or Cu(BTC)(H2O)3 coordination polymer. X-ray photoelectron spectroscopy (XPS) highlighted the strong decrease in number of (defective) Cu+ sites, as the nanowebs mainly consist of coordinated Cu2+ Lewis acid sites (LAS) and organic linker–linker, for example, hydrogen-bonding, interactions. Finally, the Lewis-acidic character of the Cu sites is illustrated by testing the films as catalysts in the isomerization of α-pinene oxide. The higher number of LAS (≥3000 rpm), result in higher campholenic aldehyde selectivity reaching up to 87.7 %. Furthermore, the strength of a combined micro- and spectroscopic approach in understanding the nature of MOF thin-films in a spatially resolved manner is highlighted. 相似文献
10.
Brandão Pedro Francisco Ramos Rui Miguel Rodrigues José António 《Analytical and bioanalytical chemistry》2018,410(26):6873-6880
Analytical and Bioanalytical Chemistry - Formaldehyde is often applied in the industrial production of different products, such as textiles, insulation materials, or cosmetics, due to its... 相似文献