Ag-mediated charge transfer from electron-doped SrTiO3 to CO and NO: A first-principles study

Ag-mediated charge transfer from electron-doped SrTiO₃ to molecules CO and NO has been studied through the first-principles calculations based on density functional theory (DFT). Evaluation of Fukui functions indicates that Ag atom on SrTiO₃ (001) surface is presented as an active reduction and oxidation site. It shows that Ag prefers to mediate the charge transfer from electronically excited SrTiO₃ to target species. It illustrates that electron initially transfers from electron-doped SrTiO₃ to Ag, i.e., Ag is negatively charged. Interfacial charge transfer induces dipole moment and changes the surface work function. SrO-termination of SrTiO₃ (001) surface has weak activity to CO and NO while CO and NO can be strongly adsorbed on the negatively charged Ag atom. Negatively charged Ag donates its charge to the molecules. Charge occupies the molecule π_2p* orbital, which is responsible for the activation of the molecular bonds. Evidence that deposited metals on photocatalyst surface can efficiently separate the photogenerated electron-hole pairs has been addressed in this study.     

Thermoelectric efficiency enhanced in a quantum dot with polarization leads,spin-flip and external magnetic field

We theoretically study the thermoelectric transport properties in a quantum dot system with two ferromagnetic leads, the spin-flip scattering and the external magnetic field. The results show that the spin polarization of the leads strongly influences thermoelectric coefficients of the device. For the parallel configuration the peak of figure of merit increases with the increase of polarization strength and non-collinear configuration trends to destroy the improvement of figure of merit induced by lead polarization. While the modulation of the spin-flip scattering on the figure of merit is effective only in the absence of external magnetic field or small magnetic field. In terms of improving the thermoelectric efficiency, the external magnetic field plays a more important role than spin-flip scattering. The thermoelectric efficiency can be significantly enhanced by the magnetic field for a given spin-flip scattering strength.     

Influence of NH beam bombarding energy on structural characterization and cell attachment of CNx coating

The carbon nitride (CN_x) coating with its novel properties will be excellent candidate for biomedical applications. CN_x coatings were prepared on the surface of Ti–6Al–4V by ion-beam-assisted deposition (IBAD) with different NHⁿ⁺ beam bombarding energies at low substrate temperature. The coatings were characterized by Scanning electron microscopy (SEM), Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and Fourier-transform infrared (FTIR) spectroscopy. The result showed that the wear-resistance of CN_x coatings was better at higher beam bombarding energy. The cell attachment tests also gave interesting results that CN_x coatings exhibited low macrophage attachment and provide desirable surface for the normal cellular growth and morphology of the fibroblasts. Structural analysis showed that NHⁿ⁺ beam bombardment at the energies of 300–400 eV could result in more nitrogen concentration and fraction of sp³CN bonds in the structure of CN_x coatings, which may be responsible for the improvement in the wear-resistance and the cell attachment.     

Synthesis, characterization and mechanism of cetyltrimethylammonium bromide bilayer-encapsulated gold nanosheets and nanocrystals

Single-crystal Au nanosheets and fcc gold nanocrystals of uniform size were synthesized by a novel and simple route. The results of field-emission scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray diffraction (XRD) indicated the formation of the single-crystal structure of gold nanosheets and fcc nanocrystals. Energy-dispersive analysis of X-ray (EDAX) showed absorbance of cetyltrimethylammonium bromide (CTAB) molecules onto the surface of gold nanostructures. Moreover, zeta potential measurements showed that CTAB-coated nanostructures were positively charged and the zeta potential remained almost the same upon centrifugation and redispersion of the resulting nanostructures in methanol, confirming the high stability of the surfactant-protected nanocomposites. Evolution of the nanostructures during the reaction was monitored by TEM observations. The results indicated that the formation of the gold nanostructures followed a two-step mechanism with a bilayer CTAB structure on the surface of the gold nanostructures.     

以木聚糖为抗菌剂的木质地板抗菌性能

随着生活水平的提高,人们越来越重视室内家居环境的健康、环保问题.因此,研究、开发抗菌实木地板具有现实意义.采用贴膜法检测抗菌地板的抗菌性能:以木聚糖为抗菌剂,用8%浓度溶液浸泡杨木单板,接种一定数量的大肠杆菌和金色葡萄球菌.经过一段时间培养后,检测地板细菌数量.结果表明:经过木聚糖溶液处理的地板对大肠杆菌和金色葡萄球菌的抗菌率为73.58%和90.09%,抗菌等级达到Ⅱ级.     

Prediction of end-use energy consumption in a region of Northwest China

End-use energy consumption can reflect the industrial development of a country and the living standards of its residents. The study of end-use energy consumption can provide a solid basis for industrial restructuring, energy saving, and emission reduction. In this paper, we analyzed the end-use energy consumption of a region in Northwestern China, and applied the Markov prediction method to forecast the future demand of different types of end-use energy. This provides a reference for the energy structure optimization in the Northwestern China.     

Radical Heteroarylalkylation of Alkenes via Three‐Component Docking‐Migration Thioetherification Cascade

A novel, rational‐designed approach to access various heteroaryl‐substituted alkyl thioethers was developed via docking‐migration cascade process. By utilizing three components involving alkene, dual‐function reagent, and thioetherificating reagent, radical heteroarylalkylation of alkenes followed by thiolation of the alkyl radical intermediates proceeded smoothly, manifesting well compatibility of substrates and cascade transformations. Furthermore, this protocol also features mild conditions, broad substrate scope, and wide product diversity.     

A Runge-Kutta–based WENO reconstruction on moving mesh for compressible fluids

In this paper, we construct a high-order moving mesh method based on total variation diminishing Runge-Kutta and weighted essential nonoscillatory reconstruction for compressible fluid system. Beginning with the integral form of fluid system, we get the semidiscrete system with an arbitrary mesh velocity. We use weighted essential nonoscillatory reconstruction to get the space accuracy on moving meshes, and the time accuracy is obtained by modified Runge-Kutta method; the mesh velocity is determined by moving mesh method. One- and two-dimensional numerical examples are presented to demonstrate the efficient and accurate performance of the scheme.     

In Vitro Light-Up Visualization of a Subunit-Specific Enzyme by an AIE Probe via Restriction of Single Molecular Motion

Enzymes contain several subunits to maintain different biological functions. However, it remains a great challenge for specific discrimination of one subunit over another. Toward this end, the fluorescent probe TPEMA is now presented for highly specific detection of the B subunit of cytosolic creatine (CK) kinase isoenzyme (CK-B). Owing to its aggregation-induced emission property, TPEMA shows highly boosted emission toward CK-B with a fast response time and very low interference from other analytes, including the M subunit of CK (CK-M). With the aid of a Job plot assay, ITC assay and molecular dynamics simulation, it was directly confirmed that the remarkably enhanced fluorescence of TPEMA in the presence of CK-B results from the restriction of single molecular motion in the cavity. Selective wash-free fluorescence imaging of CK-B in macrophages under different treatments was successfully demonstrated.