Three-dimensional pillar-layered copper(II) metal-organic framework with immobilized functional OH groups on pore surfaces for highly selective CO2/CH4 and C2H2/CH4 gas sorption at room temperature

A new three-dimensional microporous metal-organic framework Cu(BDC-OH)(4,4'-bipy)·G(x) (UTSA-15; H(2)BDC-OH = 2-hydroxy-benzenedicarboxylic acid, 4,4'-bipy =4,4'-bipyridine, G = guest molecules) with functional -OH groups on the pore surfaces was solvothermally synthesized and structurally characterized. UTSA-15 features a three-dimensional structure having 2D intercrossed channels of about 4.1 × 7.8 and 3.7 × 5.1 ?(2), respectively. The small pores and the functional -OH groups on the pore surfaces within the activated UTSA-15a have enabled their strong interactions with CO(2) and C(2)H(2) which have been revealed in their large adsorption enthalpies of 39.5 and 40.6 kJ/mol, respectively, highlighting UTSA-15a as the highly selective microporous metal-organic framework for the CO(2)/CH(4) and C(2)H(2)/CH(4) gas separation with separation selectivity of 24.2 and 55.6, respectively, at 296 K.     

Chemical composition analysis of the essential oil of Melissa officinalis L. from Kurdistan, Iran by HS/SPME method and calculation of the biophysicochemical coefficients of the components

The volatile constituents of the essential oil of wild Melissa officinalis L. obtained from the Kurdistan province of Iran were extracted by headspace/solid-phase micro-extraction and were analysed by gas chromatography and gas chromatography/mass spectrometry. Of a total of 14 compounds in the oil, 12 (85.7%) were identified. The main components were as follows: (E)-citral (37.2%), neral (23.9%) and citronellal (20.3%). Some physicochemical properties, such as the logarithm of calculated octanol-water partitioning coefficients (log?K (ow))(,) total biodegradation (TB (d) in mol?h(-1) and g?h(-1)), water solubility (S (w), mg?L(-1) at 25°C) and median lethal concentration 50 (LC(50)), were calculated for compounds 1-14 from M. officinalis L.     

Chapter 5 Dark Matter and New Physics Beyond the Standard Model with LHAASO

In order to reveal the nature of dark matter,it is crucial to detect its non-gravitational interactions with the standard model particles.The traditional dark m...     

Efficient one-pot synthesis of polyhydroquinoline derivatives using Cs2.5H0.5PW12O40 as a heterogeneous and reusable catalyst in molten salt media

Polyhydroquinoline derivatives have been prepared efficiently in a one-pot synthesis via Hantzsch condensation using Cs_2.5H_0.5PW₁₂O₄₀ as a heterogeneous and reusable catalyst. The present method uses molten salt media instead of hazardous organic solvents. The present methodology offers several advantages such as simple procedure, excellent yields, and a short reaction time.     

Synthesis of Chiral Tetrasubstituted Azetidines from Donor–Acceptor Azetines via Asymmetric Copper(I)‐Catalyzed Imido‐Ylide [3+1]‐Cycloaddition with Metallo‐Enolcarbenes

The all‐cis stereoisomers of tetrasubstituted azetidine‐2‐carboxylic acids and derivatives that possess three chiral centers have been prepared in high yield and stereocontrol from silyl‐protected Z‐γ‐substituted enoldiazoacetates and imido‐sulfur ylides by asymmetric [3+1]‐cycloaddition using chiral sabox copper(I) catalysis followed by Pd/C catalytic hydrogenation. Hydrogenation of the chiral p‐methoxybenzyl azetine‐2‐carboxylates occurs with both hydrogen addition to the C=C bond and hydrogenolysis of the ester.     

Air‐Free Synthesis of a Ferrous Metal‐Organic Framework Featuring HKUST‐1 Structure and its Mössbauer Spectrum

Single crystals of the Fe^II metal‐organic framework (MOF) with 1,3,5‐benzenetricarboxylate (BTC) as a linker were solvothermally obtained under air‐free conditions. X‐ray diffraction analysis of the crystals demonstrated a structure for Fe^II‐MOF analogous to that of [Cu₃(BTC)₂] (HKUST‐1). Unlike HKUST‐1, however, the Fe^II‐MOF did not retain permanent porosity after exchange of guest molecules. The Mössbauer spectrum of the Fe^II‐MOF was recorded at 80 K in zero field yielding an apparent quadrupole splitting of ΔE_Q = 2.43 mm · s^–1, and an isomer shift of δ = 1.20 mm · s^–1, consistent with high‐spin central iron(II) atoms. Air exposure of the Fe^II‐MOF was found to result in oxidation of the metal atoms to afford Fe^III. These results demonstrate that Fe^II‐based MOFs can be prepared in similar fashion to the [Cu₃(BTC)₂], but that they lack permanent porosity when degassed.     

Accurate event-driven motion compensation in high-resolution PET incorporating scattered and random events

With continuing improvements in spatial resolution of positron emission tomography (PET) scanners, small patient movements during PET imaging become a significant source of resolution degradation. This work develops and investigates a comprehensive formalism for accurate motion-compensated reconstruction which at the same time is very feasible in the context of high-resolution PET. In particular, this paper proposes an effective method to incorporate presence of scattered and random coincidences in the context of motion (which is similarly applicable to various other motion correction schemes). The overall reconstruction framework takes into consideration missing projection data which are not detected due to motion, and additionally, incorporates information from all detected events, including those which fall outside the field-of-view following motion correction. The proposed approach has been extensively validated using phantom experiments as well as realistic simulations of a new mathematical brain phantom developed in this work, and the results for a dynamic patient study are also presented.      

Application of Mie theory and fractal models to determine the optical and surface roughness of Ag–Cu thin films

Thin films of Ag/Cu were deposited by reactive DC magnetron sputtering on (001)-oriented Si and glass substrates for various deposition times (4–24 min). These films were characterized by atomic force microscopy (AFM), and a power law scaling was performed on the obtained micrographs to investigate the self-affine nature of the sample morphology, which is indicative of a fractal structure. We applied the Higuchi’s algorithm to the AFM data to determine the fractal dimension of each sample, and the Hurst exponents were computed. The deposition time dependences of these parameters and the grain size distributions estimated from the UV–visible spectra using the Mie theory, allowed us to describe a particle formation mechanism during the deposition process, in which the length of continuous paths of conductive particles increases as the deposition time is increased. In agreement with this explanation, the electrical resistance decreased with the increment of the deposition time.     

Stable fractional Chebyshev differentiation matrix for the numerical solution of multi-order fractional differential equations

This paper presents an algorithm to obtain numerically stable differentiation matrices for approximating the left- and right-sided Caputo-fractional derivatives. The proposed differentiation matrices named fractional Chebyshev differentiation matrices are obtained using stable recurrence relations at the Chebyshev–Gauss–Lobatto points. These stable recurrence relations overcome previous limitations of the conventional methods such as the size of fractional differentiation matrices due to the exponential growth of round-off errors. Fractional Chebyshev collocation method as a framework for solving fractional differential equations with multi-order Caputo derivatives is also presented. The numerical stability of spectral methods for linear fractional-order differential equations (FDEs) is studied by using the proposed framework. Furthermore, the proposed fractional Chebyshev differentiation matrices obtain the fractional-order derivative of a function with spectral convergence. Therefore, they can be used in various spectral collocation methods to solve a system of linear or nonlinear multi-ordered FDEs. To illustrate the true advantages of the proposed fractional Chebyshev differentiation matrices, the numerical solutions of a linear FDE with a highly oscillatory solution, a stiff nonlinear FDE, and a fractional chaotic system are given. In the first, second, and forth examples, a comparison is made with the solution obtained by the proposed method and the one obtained by the Adams–Bashforth–Moulton method. It is shown the proposed fractional differentiation matrices are highly efficient in solving all the aforementioned examples.     

Computation of thermal fracture parameters for orthotropic functionally graded materials using Jk-integral

This article introduces a computational method based on the J_k-integral for mixed-mode fracture analysis of orthotropic functionally graded materials (FGMs) that are subjected to thermal stresses. The generalized definition of the J_k-integral is recast into a domain independent form composed of line and area integrals by utilizing the constitutive relations of plane orthotropic thermoelasticity. Implementation of the domain independent J_k-integral is realized through a numerical procedure developed by means of the finite element method. The outlined computational approach enables the evaluation of the modes I and II stress intensity factors, the energy release rate, and the T-stress. The developed technique is validated numerically by considering two different problems, the first of which is the problem of an embedded crack in an orthotropic FGM layer subjected to steady-state thermal stresses; and the second one is that of periodic cracks under transient thermal loading. Comparisons of the mixed-mode stress intensity factors evaluated by the J_k-integral based method to those calculated through the displacement correlation technique (DCT) and to those available in the literature point out that, the proposed form of the J_k-integral possesses the required domain independence and leads to numerical results of high accuracy. Further results are presented to illustrate the influences of the geometric and material constants on the thermal fracture parameters.