Solid State Radical Recombination and Charge Transfer across the Boundary between Indomethacin and Silica under Mechanical Stress

A composite of indomethacin (IM) and SiO₂ was prepared in a solid state by cogrinding. Dehydration was observed as a consequence of a chemical reaction between silanol groups of SiO₂ and carboxyl groups of IM. Several specific radical species found on separately ground SiO₂ disappeared preferentially after cogrinding as a result of their recombination. These chemical interactions under mechanical stress bring about a charge transfer, as confirmed by X-ray photoelectron spectroscopy, leading to Si-O-C bridging bond formation at the IM/SiO₂ interface.     

基团电负性的简易计算方法

本文建立了一种只利用pauling电负性数据直接计算各类非共轭共价基团的电负性的方法,并讨论了用电负性解释分子物理性质和化学性质的一些例子.     

Instability of the molecular structure of monobenzoporphin to the alternation of the macrocycle bond lengths and its manifestation in the electronic spectra

Quantum-chemical calculations of the geometric structure of the molecules of monobenzoporphin (H₂ MBP) and monobenzoporphin with methyl and ethyl substituents in the five-member rings (H₂MBPm) have been carried out by the restricted and unrestricted Hartree-Fock methods with the AM1 Hamiltonian (AM1 RHF and AM1 UHF methods). The calculation of the above-indicated molecules by the AM1 RHF method without restrictions on their symmetry has given, for them, a planar structure with an alternation of the lengths of the bonds along the 18-member azacyclopolyene and the symmetry C _1h for their aromatic part. The calculation of the transitions to the excited electron Q states in such a structure by the CNDO/S method has shown that these states are characterized by large hypsochromic shifts (~3000–4000 cm^–1 ) relative to the Q levels of porphin (H₂P), which is in contradiction with the experimental data, according to which these shifts are bathochromic and comprise = –330 cm ^–1 and = –750 cm^–1. Optimization of the geometry of the H₂ MBP and H₂MBPm molecules by the AM1 UHF method gives, for them, a structure with equal lengths of the bonds along the 18-member azacyclopolyene with a symmetry differing insignificantly from the D _2h symmetry; elements of the structure with a lower symmetry and an alternation of the lengths of the bonds are retained in the condensed pyrrolenine and benzene rings. The calculation of the shifts of the Q levels in the H₂MBPm molecule of this geometry relative to the analogous levels in H₂P has shown that they are bathochromic and equal to = –520 cm^–1, and the RHF calculation with optimization of the geometry of the molecule and restrictions on the effective symmetry D _2h of the 18-member azacyclopolyene has given = –350 cm^–1 and = –430 cm^–1. The restrictions imposed on the C ₂ symmetry of the H₂MBP molecules by the RHF method are inadequate to equalize the lengths of the bonds along the 18-member azacyclopolyene. The calculations of the energy of the B levels of the monobenzoporphyrins considered also lend credence to their geometric structure with equal lengths of the bonds along the 18-member azacyclopolyene.Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 71, No. 6, pp. 712–721, November–December, 2004.This revised version was published online in April 2005 with a corrected cover date.     

基于NiosII的红外图像灰度变换系统设计

提出了一种基于NiosII的红外图像灰度变换设计方案,并详细介绍了红外图像灰度变换算法以及系统硬、软件设计以及实现方法。针对红外图像的特点,提出了一种基于平台直方图均衡的红外图像灰度变换算法,并在CycloneII系列FPGA上实现了该算法,其处理单元采用嵌入式处理器软核NiosII。实验结果表明,该系统能很好地实现红外图形灰度变换,并在一定程度上抑制了背景,提升了目标。     

酪醇酯衍生物抗氧化活性的QSAR研究

抗氧化剂是防止食品氧化、提高食品稳定性的一类食品添加剂。为了研究25种酪醇酯衍生物对Fe~(3+)-TPTZ配合物抗氧化活性Fr的定量构效关系(QSAR),按照分子的拓扑环境编程计算了上述化合物的电性距离矢量(M_d)。通过最佳子集变量回归方法,建立了抗氧化活性的三参数(M_(32)、M_(59)、M_(77))QSAR模型,传统相关系数(R~2)与逐一剔除法交叉验证相关系数(R_(cv)~2)分别为0.939、0.815。经R_(cv)~2、V_(IF)、F_(IT)、A_(IC)、F诊断,显示良好的稳健性和预测能力。根据进入模型的3个变量可知,影响酪醇酯衍生物对Fe~(3+)-TPTZ配合物抗氧化活性的主要结构基团是酚羟基、C-和-NH-等。     

基于Dual-Mode MCMA+DD双模式盲均衡算法研究*

为了兼顾误差性能和收敛速度,研究了将双模修正常量模算法和判决引导算法有机结合的双模式盲均衡算法.该算法在收敛初期采用双模修正常量模算法调整均衡器,然后根据判决条件自动切换到判决引导算法,最终实现信道的盲均衡.仿真结果表明：此算法收敛速度快、稳态误差小,并能在去除码间干扰的同时纠正信道固有的相位旋转,具有很好的实用性.     

单载波数字相干接收系统中基于导频的自适应色散补偿技术(英文)

提出一种用于单载波数字相干光通信系统的自适应色散补偿方法.在发射机端,利用强度光调制器在光信号两侧加入脉冲幅度调制导频光信号.搜索信号谱的峰值确定光信号两侧的PAM-PTs线状谱.在色散估计之前,通过其中一个PAM-PTs的频率漂移来估计激光器发射频偏,并将信号谱线沿着频率轴反向平移,补偿发射频偏,实现信号谱频域均衡.在接收机端,利用幅度脉冲调制导频信号脉冲时延估计色散大小,在色散补偿之前通过幅度脉冲调制导频信号频移补偿,并消除接收机本振频偏对频域色散补偿的影响.最终,幅度脉冲调制导频的光场信息被充分用来精确进行色散估计和色散补偿.数值仿真表明:每次色散估计的误差小于±65ps/nm,而且距离从200km到1 000km之间的平均色散估计误差小于±10ps/nm.该方法色散补偿精度高,计算量小.     

单载波频域均衡中的水声信道频域响应与噪声估计

本文对单载波频域均衡(SC-FDE)中的信道和噪声估计进行研究,理论分析了形成误码率平台的可能原因,提出了基于Chu序列的联合信道时频域响应和噪声功率估计算法.利用水声信道响应的稀疏特性和门限确定信道能量集中区域,进行信道估计的去噪处理和噪声功率计算.借助于水声射线模型对所提出的算法进行了仿真,分析了噪声估计对SC-FDE性能的重要影响.仿真结果表明,所提出的信道和噪声估计算法可以有效减缓或消除SC-FDE中的误码率平台.     

Shell histogram equalization of color images

Histogram equalization (HE) is an effective technique for image enhancement. In this study, we devised a new technique called shell histogram equalization for color images. The technique is a dimensionality reduction method, which transforms 3-D space enhancement to 1-D shell enhancement. First, the 3-D RGB color space is decomposed into L (L = 256) RGB shells, which are similar to a quarter sphere shells or a quarter onion squamae. Then, HE is implemented on shells, and makes the shells coincide with the distribution of the iso-luminance-planes in the RGB cube. After analyzing the computational complexity of the proposed method, comparison experiments are carried out and validated by subjective and objective assessments. The experimental results show that the method provides better enhancement for underexposed and high dynamic range images, and the computational time of the method is much lower.