Synthesis and performance of electroless Ni–P–TiCN composite coatings on Al substrate

Electroless Ni–P and Ni–P–TiCN composite coatings have been deposited successfully on Al substrates. Scanning electron microscopy (SEM) and energy dispersive X‐ray (EDX) techniques were applied to study the surface morphology and the chemical composition of the deposited films. Moreover, X‐ray diffraction (XRD) proved that Ni–P and Ni–P–TiCN deposits have amorphous structures. The properties of Ni–P–TiCN/Al composite films such as hardness, corrosion resistance and electrocatalytic activity were examined and compared with that of Ni–P/Al film. The results of hardness measurements reveal that the presence of TiCN particles with Ni–P matrix improves its hardness. Additionally, the performance against corrosion was examined using Tafel lines and electrochemical impedance spectroscopy techniques in both of 0.6 M NaCl and a mixture of 0.5 M H₂SO₄ with 2 ppm HF solutions. The results indicate that the incorporation of high dispersed TiCN particles into Ni–P matrix led to a positive shift of the corrosion potential and an increase in the corrosion resistance for all aluminum substrates after their coating with Ni–P–TiCN. In addition, Ni–P–TiCN/Al electrodes showed a higher electrochemical catalytic activity and stability toward methanol oxidation in 0.5 M NaOH solution compared with that of Ni–P/Al. Copyright © 2014 John Wiley & Sons, Ltd.     

Acceleration of self‐consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function

The Lagrange interpolation of molecular orbital (LIMO) method, which reduces the number of self‐consistent field iterations in ab initio molecular dynamics simulations with the Hartree–Fock method and the Kohn–Sham density functional theories, is extended to the theory of multiconfigurational wave functions. We examine two types of treatments for the active orbitals that are partially occupied. The first treatment, as denoted by LIMO(C), is a simple application of the conventional LIMO method to the union of the inactive core and the active orbitals. The second, as denoted by LIMO(S), separately treats the inactive core and the active orbitals. Numerical tests to compare the two treatments clarify that LIMO(S) is superior to LIMO(C). Further applications of LIMO(S) to various systems demonstrate its effectiveness and robustness. © 2014 Wiley Periodicals, Inc.     

CO oxidation catalyzed by Ag/SBA-15 catalysts: Influence of the hydrothermal treatment

Four types of SBA-15 were prepared with different times and temperatures of treatment in order to obtain a range of micropore sizes. CO oxidation was used as a probe reaction in order to evaluate the nature of the active species when SBA-15s were doped with ca 10% Ag deposited from an AgNO₃ solution and calcined or reduced at 350 °C. The texture (TEM, nitrogen physisorption), structure (XRD) and reducibility (TPR) of the various catalysts (Ag/SBA-15) were studied and compared to those of a catalyst prepared by deposition of silver on fumed silica as a reference. These catalysts differ initially by the nature of silica and by pore sizes. In CO oxidation, pre-reduced catalysts are more active than pre-oxidised ones. This has to do with two phenomena, i.e. sintering, which produces large inactive silver particles, and formation of active silver species in the form of small Ag₂O particles.     

In vitro dielectrophoresis of HEK cell migration for stimulating chronic wound epithelialization

This article describes a dielectrophoresis (DEP)-based simulation and experimental study of human epidermal keratinocyte (HEK) cells for wounded skin cell migration toward rapid epithelialization. MyDEP is a standalone software designed specifically to study dielectric particles and cell response to an alternating current (AC) electric field. This method demonstrated that negative dielectrophoresis (N_DEP) occurs in HEK cells at a wide frequency range in highly conductive medium. The finite element method was used to characterize particle trajectory based on DEP and drag force. The performance of the system was assessed using HEK cells in a highly conductive EpiLife suspending medium. The DEP experiment was performed by applying sinusoidal wave AC potential at the peak-to-peak voltage of 10 V in a tapered aluminum microelectrode array from 100 kHz to 1 MHz. We experimentally observed the occurrence of NDEP, which attracted HEK cells toward the local electric field minima in the region of interest. The DIPP-MotionV software was used to track cell migration in the prerecorded video via an automatic marker and estimate the average speed and acceleration of the cells. The results showed that HEK cell migration was accomplished approximately at 6.43 μm/s at 100 kHz with 10 V, and F_DEP caused the cells to migrate and align at the target position, which resulted in faster wound closures because of the application of an electric field frequency to HEK cells in random locations.     

超声内镜联合CT门静脉成像技术对肝硬化GOV程度及疗效的评价

本研究探讨了超声内镜联合CT门静脉成像技术对肝硬化食管胃静脉曲张(GOV)程度及治疗效果的评价价值。选取72例肝硬化GOV患者为研究对象,根据食管静脉曲张套扎术(EVL)治疗效果分为良好组与不良组。结果发现,不良组总横断面表面积、胃左静脉、门静脉、脾静脉、肠系膜上静脉直径及门静脉长度均大于良好组,曲张静脉壁厚度小于良好组(P<0.05);总横断面表面积、胃左静脉、门静脉、脾静脉、肠系膜上静脉直径及门静脉长度与肝功能Child-Pugh分级、静脉曲张程度呈正相关,曲张静脉壁厚度与肝功能Child-Pugh分级、静脉曲张程度呈负相关(P<0.05);总横断面表面积、曲张静脉壁厚度/胃左静脉、门静脉、脾静脉、肠系膜上静脉直径及门静脉长度均为肝硬化GOV患者治疗效果的影响因素(P<0.05);超声内镜、CT门静脉成像参数联合预测肝硬化GOV患者治疗效果的AUC为0.857。可见,超声内镜、CT门静脉成像参数与肝硬化GOV程度、肝功能分级及EVL治疗效果密切相关,可为临床预测EVL治疗效果提供一定参考。     

3D ordered macro-/mesoporous Ni_xCo_(100-x) alloys as high-performance bifunctional electrocatalysts for overall water splitting

Electrochemical water splitting is a facile and effective route to generate pure hydrogen and oxygen.However,the sluggish kinetics of hydrogen evolution reaction(HER) and especially oxygen evolution reaction(OER) hinder the water splitting efficiency.Meanwhile,the high-cost of noble-metal catalysts limit their actual application.It is thus highly urgent to exploit an economical and earthabundant bifunctional HER and OER electrocatalyst to simplify procedure and reduce cost.Herein,we synthesize the three-dimensionally ordered macro-/mesoporous(3 DOM/m) Ni_xCo_(100-x) alloys with distinctive structure and large surface area via a dual-templating technique.Among them,the3 DOM/m Ni_(61)Co_(39) shows the lowest overpotentials of 121 mV and 241 mV at 10 mA/cm~2 for HER and OER,respectively.Furthermore,when employed for water splitting,the Ni_(61)Co_(39) only requires 1.60 V to approach 10 mA/cm2 and presents excellent stability.These encouraging performances of the Ni_(61)Co_(39)render it a promising bifunctional catalyst for overall water splitting.     

飞秒激光冲击AZ31B镁合金过程的数值模拟

采用有限元分析法对飞秒激光冲击AZ31B镁合金进行数值模拟,研究了激光冲击处理对镁合金变形过程的影响,分析了单脉冲激光冲击下材料内部的位移、动能、应力和应变的分布情况,得到了材料的瞬态速度和应变率变化过程.仿真结果表明,单脉冲飞秒激光冲击镁合金产生的塑性变形,可在材料表面形成微米级凹坑,中心点处最大位移为34μm,最大变形速度390m/s;在冲击初期,材料表面的应力和应变主要分布在冲击区域中心节点和边缘附近,并且得到镁合金的最大应力和最大应变率分别为955 MPa和1.8×106 s-1.研究结果能够为深入分析飞秒激光与镁合金作用时材料变形参量的变化规律提供数值理论依据.     

Uniform stable conformal convolutional perfectly matched layer for enlarged cell technique conformal finite-difference time-domain method

Based on conformal construction of physical model in a three-dimensional Cartesian grid,an integral-based conformal convolutional perfectly matched layer(CPML) is given for solving the truncation problem of the open port when the enlarged cell technique conformal finite-difference time-domain(ECT-CFDTD) method is used to simulate the wave propagation inside a perfect electric conductor(PEC) waveguide.The algorithm has the same numerical stability as the ECT-CFDTD method.For the long-time propagation problems of an evanescent wave in a waveguide,several numerical simulations are performed to analyze the reflection error by sweeping the constitutive parameters of the integral-based conformal CPML.Our numerical results show that the integral-based conformal CPML can be used to efficiently truncate the open port of the waveguide.     

Coverage‐ and Temperature‐Dependent Metalation and Dehydrogenation of Tetraphenylporphyrin on Cu(111)

Using temperature‐programmed desorption, supported by X‐ray photoelectron spectroscopy and scanning tunneling microscopy, a comprehensive overview of the main reactions of 5,10,15,20‐tetraphenyl‐21H,23H‐porphyrin (2HTPP) on Cu(111) as a function of coverage and temperature is obtained. Three reactions were identified: metalation with Cu substrate atoms, stepwise partial dehydrogenation, and finally complete dehydrogenation. At low coverage the reactions are independent of coverage, but at higher coverage metalation becomes faster and partial dehydrogenation slower. This behavior is explained by a weaker interaction between the iminic nitrogen atoms and the Cu(111) surface in the high‐coverage checkerboard structure, leading to faster metalation, and the stabilizing effect of T‐type interactions in the CuTPP islands formed at high coverage after metalation, leading to slower dehydrogenation. Based on the amount of hydrogen released and the appearance in STM, a structure of the partially dehydrogenated molecule is suggested.