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101.
Tania Chowdhury Kaushik Bera Debabrata Samanta Sandip Dolui Suvendu Maity Nakul C. Maiti Prasanta Kumar Ghosh Debasis Das 《应用有机金属化学》2020,34(4):e5556
Four new zinc (II) complexes [Zn (HL1H)Br2] (1), [Zn (HL1H)Cl2] (2), [Zn2(HL2)Br3] (3), and [Zn (HL2)Cl] (4) have been synthesized by adopting template synthetic strategy and utilizing two homologous Schiff base ligands (H2L1 = 4-bromo-2-{[2-(2-hydroxyethylamino)-ethylimino]-methyl}-6-methoxyphenol, H2L2 = 4-bromo-2-{[3-(2-hydroxyethylamino)propylimino]methyl}-6-methoxyphenol), differing in one -CH2- unit in the ligating backbone, by adopting template synthetic strategy. All the complexes have been characterized by single crystal X-ray diffraction analysis as well as by other routine physicochemical techniques. Ligand mediated structural variations have been observed and rationalized by density functional theoretical (DFT) calculations. Interaction of the complexes 1–4 with Bovine Serum Albumin protein (BSA) has been studied by different spectroscopic techniques. A complete thermodynamic profile (ΔHo, ΔSo and ΔGo) was evaluated initially from the change in absorption and fluorescence spectra upon addition of BSA to the complexes. Appreciable binding constant values in the range ~ 0.94–4.51 × 104 M−1 indicate efficient binding tendency of the complexes to BSA with the sequence 1 ≅ 2 > 3 ≅ 4. Circular dichroism (CD), isothermal calorimetric titration experiments, molecular docking and molecular dynamics have been performed to gain deep insight into the binding regions of complex 1 to BSA. Experimental evidences suggest an interaction of zinc complexes at the surface of BSA protein and this particular binding has been exploited to determine unknown concentration of BSA protein. For this purpose complex 1 was explored as a BSA protein quantification tool. 相似文献
102.
A novel metal–organic framework material {[N(C2H5)3][Zn2(ptmda)2(μ2-H2O)]·(H2O)0.5}n { GUT-3 ; H2ptmda is 4,4′-([p-tolylazanediyl]bis [methylene])dibenzoic acid} was successfully synthesized using the hydrothermal method and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy. GUT-3 has a two-dimensional network based on dinuclear [Zn2(ptmda)2(μ2-H2O)]− building units which formed an eightfold interpenetration network in GUT-3 molecules. Hirshfeld surface analysis revealed that H–H, C–H, and O–H bonds accounted for the majority of intermolecular interactions. Moreover, the interactions between GUT-3 and As(V) – the form of As(V) is AsO43− – were analyzed in aqueous solutions in a batch system to study the effect of pH, concentration, adsorbent dose, adsorption time, adsorption temperature, and shaking speed. The kinetic and isotherm data of arsenic adsorption on GUT-3 were accurately modeled by pseudo-second-order, Langmuir (qm = 33.91 mg/g), and Freundlich models. The Box–Behnken response surface method was used to optimize the adsorption conditions of As(V) from the simulated arsenic-contaminated wastewater. The effect of various experimental parameters and optimal experimental conditions was ascertained using the quadratic model. 相似文献
103.
《力学快报》2020,10(6):429-437
A standing wave oscillation in a closed basin, known as a seiche, could cause destruction when its period matches the period of another wave generated by external forces such as wind, quakes, or abrupt changes in atmospheric pressure. It is due to the resonance phenomena that allow waves to have higher amplitude and greater energy, resulting in damages around the area. One condition that might restrict the resonance from occurring is when the bottom friction is present. Therefore, a modified mathematical model based on the shallow water equations will be used in this paper to investigate resonance phenomena in closed basins and to analyze the effects of bottom friction on the phenomena. The study will be conducted for several closed basin shapes. The model will be solved analytically and numerically in order to determine the natural resonant period of the basin, which is the period that can generate a resonance. The computational scheme proposed to solve the model is developed using the staggered grid finite volume method. The numerical scheme will be validated by comparing its results with the analytical solutions. As a result of the comparison, a rather excellent compatibility between the two results is achieved. Furthermore, the impacts that the friction coefficient has on the resonance phenomena are evaluated. It is observed that in the prevention of resonances, the bottom friction provides the best performance in the rectangular type while functioning the least efficient in the triangular basin. In addition, non-linearity effect as one of other factors that provide wave restriction is also considered and studied to compare its effect with the bottom friction effect on preventing resonance. 相似文献
104.
以介质填充的平行板放电结构为例,本文主要研究了介质填充后微波低气压放电和微放电的物理过程.为了探究介质材料特性对微波低气压放电和微放电阈值的影响,本文采用自主研发的二次电子发射特性测量装置,测量了7种常见介质材料的二次电子发射系数和二次电子能谱.依据二次电子发射过程中介质表面正带电的稳定条件,计算了介质材料稳态表面电位与二次电子发射系数以及能谱参数的关系.在放电结构中引入与表面电位相应的等效直流电场后,依据电子扩散模型和微放电中电子谐振条件,分别探讨了介质表面稳态表面电位的大小对微波低气压放电和微放电阈值的影响.结果表明,介质材料的二次电子发射系数以及能谱参数越大,介质材料的稳态表面电位也越大,对应的微波低气压放电和微放电阈值也越大.所得结论对于填充介质的选择有一定的理论指导价值. 相似文献
105.
《Wave Motion》2020
The paper examines the model problem of high-frequency diffraction by a convex surface consisting of two parts. One is soft, the other is hard. The incident wave falls at a small angle to the line which separates soft and hard parts of the surface. The change in the boundary condition provokes the field in the Fock zone to have a rapid transverse variation. This causes a special boundary-layer to be formed. The boundary value problem for the three dimensional parabolic equation is reduced to the Riemann problem solved by the factorization in the form of infinite products containing the zeros of the Airy function and zeros of its derivative. the results of this factorization appear under the sign of double Fourier integral in the representation of the field. Both numerical and asymptotic analysis of this representation is carried out and illustrates the effects of high-frequency diffraction caused by the line of the boundary condition discontinuity. 相似文献
106.
Polyetheretherketone (PEEK) is a thermoplastic material with outstanding properties and high potential for biomedical applications, including hermetic encapsulation of active implantable devices. Different biomedical grade PEEK films with initial degree of crystallinity ranging from 8% to 32% (with or without mineral filling) were inspected. PEEK surfaces were treated with nitrogen RF plasma and the effects on materials crystallinity and self‐bonding were evaluated. In particular, the relationship between auto‐adhesive properties and crystalline content of PEEK before and after plasma treatment was examined. PEEK samples showed different bonding strength depending on their degree of crystallinity, with higher self‐bonding performance of mineral‐filled semi‐crystalline films. XRD did not show any modification of the PEEK microstructure as a result of plasma treatment, excluding a significant influence of crystallinity on the self‐bonding mechanisms. Nevertheless, plasma surface treatment successfully improved the self‐bonding strength of all the PEEK films tested, with larger increase in the case of semi‐crystalline unfilled materials. This could be interpreted to the increase in chain mobility that led to interfacial interpenetration of the amorphous phase. 相似文献
107.
Carlos Bornes Dr. Dusan Stosic Prof. Dr. Carlos F. G. C. Geraldes Prof. Dr. Svetlana Mintova Prof. Dr. João Rocha Dr. Luís Mafra 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(64):e202201795
The identification of acid and nonacid species at the external surface of zeolites remains a major challenge, in contrast to the extensively-studied internal acid sites. Here, it is shown that the synthesis of zeolite ZSM-5 samples with distinct particle sizes, combined with solid-state NMR and computational studies of trimethylphosphine oxide (TMPO) adsorption, provides insight into the chemical species on the external surface of the zeolite crystals. 1H–31P HETCOR NMR spectra of TMPO-loaded zeolites exhibit a broad correlation peak at δP ∼35–55 ppm and δH ∼5–12 ppm assigned to external SiOH species. Pore-mouth Brønsted acid sites exhibit 31P and 1H NMR resonances and adsorption energies close to those reported for internal acid sites interacting with TMPO. The presence of an external tricoordinate Al-Lewis site interacting strongly with TMPO is suggested, resulting in 31P resonances that overlap with the peaks usually ascribed to the interaction of TMPO with Brønsted sites. 相似文献
108.
109.
Aycha Jellali Slim Elleuch Besma Hamdi Ridha Zouari 《Journal of Saudi Chemical Society》2019,23(5):600-611
In this work, a new hybrid material (C5H6N2Cl)2[FeCl4].Cl abbreviated (CAP)2[FeCl4].Cl was prepared using room temperature slow evaporation technique. The X-ray diffraction analysis revealed that the compound is crystallized in the centrosymmetric space group P21/c of the monoclinic system. The crystallographic network consists of an Fe(III) ion located on an inversion center and coordinated by four chlorine, isolated Cl– and two (CAP)+ protonated cations linked by N–H...Cl and C–H...Cl hydrogen bonds to form a zero-dimensional network. Hirshfeld surface analysis was used to analyze intermolecular interactions present in the crystal structure. The vibrational properties were inspected by means of Infra-Red absorption and Raman diffusion spectroscopy techniques. In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory (TD–DFT) were performed in order to gain more information and help in the examination of over-all properties of the title compound. Good and interesting experimental findings were presented and good consistency was found with the calculated results. 相似文献
110.
Hassan Akbari 《国际流体数值方法杂志》2019,90(12):603-631
The smoothed particle hydrodynamics (SPH) method is one of the powerful Lagrangian tools for modeling free surface flows. However, it suffers from particle disorder, which leads to interpolation and numerical errors. To overcome this problem, several techniques have been introduced until now, among which the particle shifting technique (PST) based on Fick's law is an efficient one. The current form of this method needs tuning parameters to fulfill numerical stability criteria. In this study, to eliminate calibration factors, a new shifting coefficient is derived theoretically based on particle positions before and after shifting, regardless of other parameters such as velocity, pressure, time step intervals, etc. The only required input is particle positions, and the main concern is conserving particle densities in their updated positions. In addition to the proposed PST, a new distribution index (DI) is introduced for measuring the spatial uniformity of particles. Furthering the research, some novel treatments are also studied to improve particle movements near free surface boundary. The proposed idea is only assessed for ISPH method in this study, and its performance in other SPH schemes needs more investigations. Following this innovative method, it is validated by modeling different cases including dam break flow, paddle movement, and elliptical water drop. In all cases, particle arrangements have been improved by means of the modified shifting method. In that sense, good agreements between simulation results with experimental data, analytical solutions, and other numerical methods approve the ability of the developed method in simulating free surface flows. 相似文献