内含柱面透镜的象散腔

本文用矩阵光学的方法研究了内含柱面透镜的象散腔，给出了其稳定图，此图清楚地显示出由于象散作而使用腔稳定工作区域大大缩小，本文还给了显示象散特征的稳定脸膜参数计算公式，并作了数值计算。     

卡氏积图的Laplacian谱半径的上界

对近年来图的Laplacian谱半径上界的研究成果进行了简单梳理.利用2个图的卡氏积图的特征值,讨论了2个循环图的卡氏积图的Laplacian谱半径的上界问题,得到了几个上界,推广了已有文献的结论.     

一种基于特征分解的图像融合方法

一幅图像可以分解成几何特征不同的纹理部分和卡通部分,基于这两大特征提出了一种图像融合方法.利用卡通和纹理特征的差异,通过学习分别得到卡通字典和纹理字典.在融合过程中,分别利用特定的卡通和纹理字典对源图像的卡通和纹理部分进行融合,融合后的卡通和纹理部分经简单相加得到融合图像.实验结果表明,所提方法是有效的.     

Experimental evidence of structural transition from fcc to bulk bcc in nanophase metal clusters of (Fe)n, (Cr)n, (Mo)n and (W)n produced by CO2 laser multiphoton decomposition of metal carbonyls

We have produced nanophase metal clusters, (Fe)_n, (Cr)_n, (Mo)_n and (W)_n, by multiphoton decomposition of the corresponding metal carbonyls with a 10.6 μm CO₂ laser in the presence of Ar and SF₆. The size distribution was narrow and the average diameter was 6, 3.5, 2 and 1 nm for Fe, Cr, Mo and W clusters, respectively. The structure was found to be bcc for both Fe and Cr clusters, fcc for Mo clusters, and amorphous for W clusters (note that all the bulk metals have bcc structure). Considering the cluster sizes (9630, 1870, 230 and 30 for Fe, Cr, Mo and W clusters, respectively) estimated from their average diameters, it is likely that there exists a structural transition from fcc to bulk bcc with increasing cluster size in these metal clusters.     

A full‐pivoting algorithm for the Cholesky decomposition of two‐electron repulsion and spin‐orbit coupling integrals

A significant reduction in the computational effort for the evaluation of the electronic repulsion integrals (ERI) in ab initio quantum chemistry calculations is obtained by using Cholesky decomposition (CD), a numerical procedure that can remove the zero or small eigenvalues of the ERI positive (semi)definite matrix, while avoiding the calculation of the entire matrix. Conversely, due to its antisymmetric character, CD cannot be directly applied to the matrix representation of the spatial part of the two‐electron spin‐orbit coupling (2e‐SOC) integrals. Here, we present a computational strategy to achieve a Cholesky representation of the spatial part of the 2e‐SOC integrals, and propose a new efficient CD algorithm for both ERI and 2e‐SOC integrals. The proposed algorithm differs from previous CD implementations by the extensive use of a full‐pivoting design, which allows a univocal definition of the Cholesky basis, once the CD δ threshold is made explicit. We show that is the upper limit for the errors affecting the reconstructed 2e‐SOC integrals. The proposed strategy was implemented in the ab initio program Computational Emulator of Rare Earth Systems (CERES), and tested for computational performance on both the ERI and 2e‐SOC integrals evaluation. © 2017 Wiley Periodicals, Inc.     

The Use of Thermogravimetry in the Study of Rubber Devulcanization

Thermogravimetry was employed to study the changes occurring in rubber vulcanizates during devulcanization carried out by microwave treatment, a new promising method of recycling rubber waste. The thermogravimetric parameters T _i , T ₅ and T _p and the compositions of devulcanizates in comparison with vulcanizates were determined. The results obtained allowed estimation of the degree of destruction of the polymer chains in response to microwave treatment and permitted establishment of the most advantageous conditions of devulcanization in order to obtain the best properties of rubber devulcanizates for reuse in rubber processing. The results demonstrated that thermogravimetry is a very useful method for investigation and control of the microwave devulcanization process. This revised version was published online in August 2006 with corrections to the Cover Date.     

Ni对Cu/ZnO基甲醇裂解催化剂的促进机制

通过XRD,BET,In-situ XPS等表征技术对Cu/ZnO基甲醇裂解制氢催化剂进行 了详细的研究。XRD结果表明,Cu-Zn合金的生成是Cu/ZnO基催化剂在反应初期快速 失活的主要原因;XRD,BET和N_2O滴定实验结果表明,Ni助剂可能是通过提高 Cu~0活性物种的分散度并维持Cu~0活性物种在催化反应过程中的稳定性而使 Cu/Zn/Ni催化剂的活性及稳定性大幅度提高。In-situ XPS结果表明,Ni助剂的加 入可以诱导Cu/Zn/Ni催化剂表面在甲醇裂解反应过程中出现Cu~+,从而由 Cu~0/Cu~+共同构成催化剂的活性中心,并最终导致Cu/Zn/Ni催化剂的高活性。     

磁场对含稀土铝锂合金断裂特征的影响

以含铈铝锂合金为研究对象，研究了磁场对含稀土铝锂合金时效过程的影响，从断裂特征及微观组织两方面分析了磁场作用规律。实验结果表明：未加磁场时，合金的断裂特征以理断裂为主；扁平晶粒厚度不匀，在磁场作用下，此合金的断裂特征与微观组织发生明显改观，随磁感应强度增强，合金主断裂面上准解理断裂特征减弱，同时二次裂纹增多，分层比较升高；扁平晶粒厚度变薄，尺寸趋于均匀。用少体物理理论，探讨了磁场对含稀土合金原子扩散过程的影响，为进一步研究稀土元素在磁场中的行为及其局域效应提供了一定的实验依据。     

Effect of matrix polymerization conditions on the structure and adsorption properties of porous polymers on the basis of divinylbenzene,acrylonitrile, and methyl methacrylate

A comparative study was carried out on the matrix polymerization of divinylbenzene, acrylonitrile, and methyl methacrylate in SBA-15 silica mesoporous molecular sieves. The occupancy of the matrix mesopores by the starting monomer, the medium, the polymerization temperature and time as well as the means of removing the exotemplate were all found to affect the spatial organization and porous structure of the polymer materials. Surplus occupancy of the mesopores by the monomer (1–1.5), polymerization in vacuum, and an alkaline method for matrix removal were found to be optimal. IR spectroscopy was used to find the conversion of the starting polymer by following the relative change in intensity of the vinyl group bands. Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol. 44, No. 6, pp. 371–375, November–December, 2008.     

DFT Study on Intermolecular Cleavage Reaction of N-（2-Hydroxyphenyl）-phthalamic Acid

The reaction mechanisms of intermolecular cleavage reaction of N-（2-hydroxyphenyl）-phthalamic acid were studied via the density functional theory（DFT）. All geometries of the reactant, transition states, and products were optimized at the B3LYP/6-31G（d, p） level. Vibration analysis was carried out to confirm its identity as transitions＇ structure, and the intrinsic reaction coordinate method（IRC） was used to search the minimum energy path. Two possible reaction channels are reported in this article. The calculated results indicate that O-cyclization reaction channel has the lower activation barrier, and therefore, it occurs more easier than the other.