Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Surface treatment of titanium dioxide nanopowder using rotary electrode dielectric barrier discharge reactor

Titanium dioxide (TiO2) nanopowder (P-25;Degussa AG) was treated using dielectric barrier discharge (DBD) in a rotary electrode DBD (RE-DBD) reactor.Its electrical and optical characteristics were investigated during RE-DBD generation.The treated TiO2 nanopowder properties and structures were analyzed using x-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR).After RE-DBD treatment,XRD measurements indicated that the anatase peak theta positions shifted from 25.3° to 25.1°,which can be attributed to the substitution of new functional groups in the TiO2 lattice.The FTIR results show that hydroxyl groups (OH) at 3400 cm-1 increased considerably.The mechanism used to modify the TiO2 nanopowder surface by air DBD treatment was confirmed from optical emission spectrum measurements.Reactive species,such as OH radical,ozone and atomic oxygen can play key roles in hydroxyl formation on the TiO2 nanopowder surface.     

印刷电路板缺陷检测的实际应用

电路板在我们的日常生活中非常常见,这就使得印刷电路板的缺陷检测显得尤为重要。AOI作为新兴的检测PCB板缺陷的系统,在生产实际中正在被大家熟知并且应用。相较于传统的检测方式,AOI系统比较灵活,无论是在检测时间还是系统运算上,或者是对相关技术人员的要求相较于传统方式都比较有优势,本文就AOI系统在实际中的应用展开讨论,分析并且介绍了在实际应用中的具体细则。     

A novel fusion paradigm for multi-channel image denoising

Multi-channel and single-channel image denoising are on two important development fronts. Integrating multi-channel and single-channel image denoisers for further improvement is a valuable research direction. A natural assumption is that using more useful information is helpful to the output results. In this paper, a novel multi-channel and single-channel fusion paradigm (MSF) is proposed. The proposed MSF works by fusing the estimates of a multi-channel image denoiser and a single-channel image denoiser. The performance of recent multi-channel image denoising methods involved in the proposed MSF can be further improved at low additional time-consuming cost. Specifically, the validity principle of the proposed MSF is that the fused single-channel image denoiser can produce auxiliary estimate for the involved multi-channel image denoiser in a designed underdetermined transform domain. Based on the underdetermined transformation, we create a corresponding orthogonal transformation for fusion and better restore the multi-channel images. The quantitative and visual comparison results demonstrate that the proposed MSF can be effectively applied to several state-of-the-art multi-channel image denoising methods.     

Salt-assisted solution combustion synthesis of NiFe2O4: Effect of salt type

The effects of three types of salt including NaF, KCl, and NaCl on the properties of NiFe₂O₄ nanoparticles using salt-assisted solution combustion synthesis (SSCS) have been investigated. The synthesized powders were evaluated by SEM, TEM, FTIR, XRD, and VSM analysis. Also, the specific surface area (SSA), as well as size distribution and volume of the porosities of NiFe₂O₄ powders were determined by the BET apparatus. The visual observations showed that the intensity and time of combustion synthesis of nanoparticles have been severely influenced by the type of salt. The highest crystallinity was observed in the synthesized powder using NaCl. The SSA has also been correlated completely to the type of salt. The quantities of SSA was achieved about 91.62, 64.88, and 47.22 m²g^-1 for the powders synthesized by KCl, NaCl, and NaF respectively. Although the magnetic hysteresis loops showed the soft ferromagnetic behavior of the NiFe₂O₄ nanoparticles in all conditions, KCl salt could produce the particles with the least coercivity and remanent magnetization. Based on the present study, the salt type is a key parameter in the SSCS process for the preparation of spinel ferrites. Thermodynamic evaluation also showed that the melting point and heat capacity are important parameters for the proper selection of the salt.     

High-surface-area mesoporous silica-yttria-zirconia ceramic materials prepared by coprecipitation method ― the role of silicon

A high surface area is one of desired properties for yttria-zirconia (Y₂O₃–ZrO₂) ceramic materials given their catalytic applications. The objective of this study is to develop high-surface-area Y₂O₃–ZrO₂ materials by silicon (Si) modification and investigate the role of Si. Si-modified yttrium-zirconium hydroxides were prepared via a one-step precipitation process and calcined at 800 or 950 °C to form Si-modified Y₂O₃–ZrO₂ (denoted as SiO₂–Y₂O₃–ZrO₂) materials containing 0-20 wt% Si as SiO₂. These hydroxides or materials were characterized by ²⁹Si NMR, XPS, TG-DSC, XRD, UV Raman, TEM, and N₂ physisorption measurements. Si species uniformly distributed in the hydroxides tended to be enriched on the material surface at high temperatures. These Si species dominated by the silicates blocked the migration of Y and Zr atoms, which resisted the crystallite growth of Y₂O₃–ZrO₂ components and reduced their crystallite size. Therefore, the SiO₂–Y₂O₃–ZrO₂ possessed a surface area of 59-112 m²/g after calcination at 950 °C for 9 h, which was significantly higher than that of the Y₂O₃–ZrO₂ (23 m²/g). This study may stimulate ideas for developing high-surface-area crystalline ceramic materials calcined at high temperatures.     

变形铝合金表面锆基化学转化膜的研究现状

化学转化膜是金属表面主要的处理方法之一，具备良好的附着力和耐蚀性，能为铝合金提供一定的临时防护。传统的六价铬酸盐化学转化膜在日渐严苛的环保压力下已经逐渐淘汰，取而代之的是近几年发展迅猛的三价铬及无铬锆基化学转化膜。铝合金可分为铸造铝合金和变形铝合金，按照所含主要合金元素和热处理状态可分为若干个系列和型号。本文选取几种典型的变形铝合金，综述了不同铝合金微观组织对转化膜成膜过程的影响，化学转化液添加剂、预处理和后处理工艺对转化膜性能的调控及作用机理，以及几种典型商业钝化剂在变形铝合金表面的应用。总结了目前变形铝合金表面锆基化学转化膜仍面临的问题和发展趋势，未来化学转化膜需在满足新型铝合金发展要求的基础上，通过不同有机、无机添加剂以及外场作用对转化膜的成膜均一性、完整性进行调控，以提高转化膜的综合性能。     

喷油方式对斜齿轮齿面温度的影响

为探讨喷油方式对齿面温度的影响，以斜齿轮为研究对象，通过CFD仿真和试验研究不同喷油方式对斜齿轮齿面温度的影响。针对斜齿轮喷油润滑过程的特点，分析其齿面摩擦生热量，简化轮齿喷油润滑计算模型，并基于CFX进行齿面对流换热仿真研究，得到了不同喷油方式下的齿面温度；基于功率开放式斜齿轮试验平台，对不同喷油方式下的齿面温度进行了试验测量，与仿真计算结果进行对比分析。结果表明：在高速重载斜齿轮传动系统中，啮出侧喷油润滑的方式比啮入侧喷油润滑方式的冷却降温效果要好。