Photoelectron spectroscopic studies of the formation of hydroxyapatite films on titanium pretreated with etidronic acid

X‐ray photoelectron spectroscopy in the core and valence band region was used to study the formation of hydroxyapatite films on the surface of titanium. The approach used achieves the adhesion of hydroxyapatite by the initial formation of a thin, mainly oxide‐free, etidronate film on the metal. In this approach, it was not possible to prepare hydroxyapatite films of any reasonable thickness on the titanium surface without prior treatment with etidronic acid. Because hydroxyapatite is a principal component of teeth and bones, it is likely that the coated metals will have desirable biocompatible properties. The hydroxyapatite film showed no changes when the film was exposed to air, water, and 1 m sodium chloride solution as representative components of the environment of the film in the human body. These films formed on titanium may find application in medical implants. The thin hydroxyapatite and etidronate film on the metal show differential charging effects that caused a doubling of some of the spectral features. Copyright © 2012 John Wiley & Sons, Ltd.     

Synthesis,Structure, and Property of a Three-dimensional Channel Quaternary Compound： Cs0.75（6）Er4.43（5）In3.32（6）S12

A new quaternary rare-earth sulfide, Cs0.75（6）Er443（5）In3.32（6）S12 （1）, is discovered by high temperature solid state reactions with a slight excess of CsCI flux. The structure is characterized by single-crystal X-ray diffraction data, while crystallizes in hexagonal space group P63/m （No. 176） with a = 12.0329（6）, c = 3.8693（5）A, V= 485.18（7） A3, Z = 1, Mr = 1606.57, Dc = 5.499 g/cm3,μ = 25.457 mm-1, F（000） = 752, the final R = 0.0337 and wR = 0.0904 for 328 observed reflections with I 〉 2σ（I）. Its structure features a three-dimensional framework with hexagonal channels that are centered by Cs cations. Such channels are formed by double chains of edge-sharing M（1）S6 （M（1） = Er（1）/In（1）） octahedra and single chains of Er（2）S6 triprism interconnected by corner-sharing. The syntheses, single-crystal analyses, optical band gap and magnetic property are reported.     

New Polymers for Optimizing Organic Photovoltaic Cell Performances

The performance of an organic solar cell critically depends on the materials used in the active layer. Desirable characteristics of active layer materials include an intense optical absorption covering broad range of the solar spectrum to maximize photon capture, the ability to effectively separate charges upon photo‐excitation, high charge mobility to allow efficient charge transport to the electrodes, and suitable HOMO and LUMO levels to ensure a high device voltage. In order to optimize these properties simultaneously, we have designed and synthesized conjugated polymers containing alternating electron‐donating and electron‐accepting units. Based on one of the low band gap polymers we designed and synthesized previously, poly[2,6‐(4,4‐bis‐(2‐ethylhexyl)‐4H‐cyclopenta[2,1‐b:3,4‐b′]dithiophene)‐alt‐4,7‐(2,1,3‐benzothiadiazole)], we carried out both side chain and main chain modifications in order to improve performance even further. By incorporating fluorene repeating units into the main chain, it is possible to adjust the absorption characteristics of the polymers while maintaining a desirable HOMO level and good charge carrier mobility. The solubility profile of the polymer can be adjusted by modifying the side chains, and soluble polymer with mobility as high as 7×10^?2 cm²/Vs is realized when a combination of 2‐ethylhexy and hexyl groups are used as side chains. These polymers should be promising candidates for high performance solar cells according to a recently published model (3).     

Thiadiazoloquinoxaline and benzodithiophene bearing polymers for electrochromic and organic photovoltaic applications

Abstract

Two novel thiadiazoloquinoxaline and benzodithiophene (BDT) bearing copolymers were designed and synthesized. Different BDT units (alkoxy and thiophene substituted) were used as donor materials and the effect of alkoxy and thiophene substitution on the electrochemical, spectroelectrochemical and photovoltaic properties were investigated. Both polymers exhibited low oxidation potentials at around 0.90 V and low optical band gaps at around 1.00?eV due to the insertion of electron poor thiadiazoloquinoxaline unit into the polymer backbone. Both P1 (poly-6,7-bis(3,4-bis(decyloxy)phenyl)-4-(4,8-bis(nonan-3-yloxy)benzo[1,2-b:4,5-b']dithiophen-2-yl)-[1, 2, 5]thiadiazolo[3,4-g]quinoxaline) and P2 (poly- 4-(4,8-bis(5-(nonan-3-yl)thiophen-2-yl)benzo[1,2-b:4,5-b']dithiophen-2-yl)-6,7-bis(3,4-bis(decyloxy)phenyl)-[1, 2, 5]thiadiazolo[3,4-g]quinoxaline) exhibited multichromic behavior with different tones of greenish yellow and gray in the neutral and fully oxidized states, respectively. In addition, both polymers revealed very high optical contrasts (～87%) in the NIR region which make these promising polymers good candidates for NIR applications. Finally, in order to explore the organic photovoltaic performances, P1 and P2 were mixed with PC₇₁BM in the active layer of organic solar cells (OSCs) by conventional device structure. As a result P1 and P2 based devices revealed power conversion efficiencies (PCEs) of 0.33% and 0.60% respectively. However, the additive treatment enhanced PCE from 0.49 to 0.73% for P2 based devices.     

Fluorescence,Thermal, Electrochemical,and Morphological Properties of New Poly(Urethane-İmide)s: Synthesis and Characterization

New thermally stable poly(urethane-imide)s (PUIs) were synthesized to investigate aliphatic and aromatic group effects on various properties such as thermal stability and electrochemical properties. Thermal characterizations were carried out by TG-DTA and DSC techniques. TGA results showed that the PUIs derived from aromatic diisocyanates had relatively higher thermal stabilities as compared to the aliphatic diisocyanate. They have between 223–245°C onset temperature and above 37% char at 1000°C. Also, thermal degradation values show that PUIs have higher stability than conventional PU. DSC results showed that the new PUIs have Tg values between 134 and 138°C. Fluorescence measurements were performed using dimethyl sulfoxide solutions and also, the optimization of the concentrations maximal emission intensity was investigated in dimethyl sulfoxide. As a result, the remarkable properties related to the fluorescence and thermal measurements of the polymers were obtained. Therefore, these polymers could be used in various application fields because of the fluorescent and thermal properties.     

The Effects of the Formation of Stone–Wales Defects on the Electronic and Magnetic Properties of Silicon Carbide Nanoribbons: A First‐Principles Investigation

Detailed first‐principles density functional theory (DFT) computations were performed to investigate the geometries, the electronic, and the magnetic properties of both armchair‐edged silicon carbide nanoribbons (aSiCNRs) and zigzag‐edged silicon carbide nanoribbons (zSiCNRs) with Stone–Wales (SW) defects. SW defects in the center of aSiCNRs can remarkably reduce their band gaps, irrespective of the orientation of the defect, whereas zSiCNRs with SW defects in the center or at the edges exhibit degenerate energies of their ferromagnetic (FM) and antiferromagnetic (AFM) states, in which metallic and half‐metallic behavior can be observed, respectively; half‐metallic behavior can even be observed in both the FM and AFM states simultaneously. Further, it was shown that the formation energies of the SW defects in SiCNRs are orientation dependent, and the formation of edge defects is always favored over the formation of interior defects in zSiCNRs. The possible existence of SW defects in SiCNRs was further validated through exploring the kinetic process of their formation. These findings can be anticipated to provide valuable information in promoting the potential applications of SiC‐based nanomaterials in multifunctional and spintronic nanodevices.     

Resin matrix shear band and its special effect on stress concentration of fiber composites

A constitutive model is constructed to consider the resin matrix post-yield softening and progressive hardening behaviors. A user-defined material mechanical behavior(UMAT) subroutine is created, then the non-linear three-dimensional finite element analysis on the tensile processes of multi-fiber composites is conducted. The approximate 45° shear bands emanating from the matrix crack tip are found, being coincided with the experimental observations. The shear stress on the adjacent intact fiber/matrix interface is strongly influenced by the shear band and thus the stress concentration factor(SCF) changes obviously in the adjacent fibers. The distinct stress redistribution in the adjacent intact fibers implies the significant effect of the shear bands on the progressive fiber fracture initiation. As the inter-fiber spacing increases, the peak value of the SCF in the adjacent intact fiber decreases, whereas the overload zone becomes wider. The research has provided a helpful tool to evaluate the failure of fiber composites and optimize the composite performance through the proper selection of resin matrix properties and fiber volume fraction.     

窄带快照式多光谱成像色彩还原方法

由于兼具光谱分辨和空间分辨能力, 快照式窄带多光谱成像在资源遥感、精准农业、医疗检测等领域将有广泛应用。由于该方法使用窄带成像来提高光谱分辨率及图像对比度,所获得的图像是灰度信息,失去了场景的色彩信息,不便专家对图像鉴别、评价与赏析。已有的色彩还原算法主要针对光谱波段带宽较宽或者多个波段叠加基本覆盖整个可见光谱范围等两种光谱成像仪,不适合窄带多光谱成像方法的色彩还原。该研究适合于快照式窄带多光谱成像的色彩还原方法,提出建立窄带多光谱彩色相机的概念。首先,提出两种窄带多光谱色彩还原方法：(1)基于CIE色度系统三刺激值色的,(2)基于贝尔阵列插值算法的;其次,分别应用两种算法还原快照式窄带多光谱相机所获得的植物、手臂及宫颈组织等三种代表性场景窄带多光谱灰度图像;之后,计算并比较表征两种算法所得的代表性场景彩色图像的均值、方差、熵及梯度等表征图像质量的参数数值,确定出适合快照式窄带多光谱成像的色彩还原方法;最后,对所确定的色彩还原算法进行色偏校正。实验结果表明,基于CIE三刺激值色彩还原方法比贝尔阵列插值法更适用于窄带多光谱成像颜色复原。配合使用CIE三刺激值色彩还原方法及灰度图象校正算法,从窄带光谱成像所获得的植物、手臂皮肤及宫颈组织的灰度图像所还原出的近彩色图像逼近物体真实色彩,满足人眼观察习惯。介绍了仅覆盖可见光光谱范围30%的窄带多光谱图像进行色彩还原的方法,该方法证明快照式窄带多光谱成像可以兼具光谱分辨能力,同时保持可供人主观辨识的色彩信息。所提出实现快照式窄带多光谱彩色成像的方法,有望设计不同于传统RGB相机的彩色相机实施方案。     

高光谱成像的水稻螟虫蛀入检测方法

为了控制水稻螟虫预警和喷洒农药用量,实现对水稻螟虫虫害的无损检测,提出了基于主成分分析特征波段检测方法和基于迭代阈值的最优波段检测方法,确定了水稻茎秆螟虫检测的特征波段和最优波段,提取出单波段和组合波段的图像来分割虫孔,从而实现水稻螟虫的精准的无损检测。首先通过高光谱得到的120个样品反射率信息分析确定了光谱区域为450～1 000 nm。基于主成分分析特征波段检测方法,对高光谱图像进行主成分分析,通过前五个主成分图像比较确定第三主成分图像为最佳,然后根据第三主成分图像中各个波段的贡献率来选取特征波长（668.8和750 nm）,最后结合全局阈值分割和图像掩膜等图像处理方法实现对虫孔区域的判别。而利用基于迭代阈值的最优波段检测方法,在可见光波段450～750 nm范围和近红外波段750～1 000 nm范围内应用混合距离挑选最佳的单波段,通过单波段来确定组合波段,对单波段和组合波段进行迭代阈值分割,其中753.5 nm波长分割效果最好,故确定753.5 nm为最优波长,然后提取该波长的图像采用一种基于迭代阈值虫孔提取方法和形态学处理,最后能对水稻茎秆虫孔区域进行判别来实现水稻茎秆虫害是否存在。对60个虫害水稻茎秆和60个正常水稻茎秆进行检测,应用基于主成分分析特征波段检测方法在668.8和750 nm波长处检测率分别为95.8%和93.3%,而应用基于迭代阈值的最优波长检测方法在753.5 nm波长处检测率高达96.7%。说明利用基于迭代阈值的最优波长检测方法对水稻螟虫的检测更加精确,也说明所获取的特征波段和最优波段为以后水稻螟虫虫害的多光谱成像技术提供了理论参考。