Asymptotic behavior of energy band associated with a negative energy level

The mathematical foundation of the tight binding approximation is given. If ₀ is a negative energy level of a real potentialq, then there exists an energy band for a one-dimensional chain with period 2T of the same atoms which lies near ₀. We study this band whenT tends to infinity.On leave of absence from the Department of Physics, Leningrad State University, Leningrad, USSR.     

舒兰褐煤树脂组分中某些分离物的化学研究

我国褐煤资源丰富 ,分布于云南、吉林、黑龙江、山东和内蒙古等地。褐煤除作燃料和腐植肥料外 ,还应用于轻化工和机械工业 ,如从褐煤制取褐煤蜡。褐煤蜡中含有较多的树脂物质 ,影响了褐煤蜡的质量 ,因此通常褐煤蜡树脂作为废弃物脱除 ,以提高褐煤蜡的质量。褐煤蜡的化学组成为纯蜡和树脂 ,前者为高碳脂肪酸和脂肪醇的酯类、游离脂肪酸和脂肪醇 ,以及烃类物等 ;后者则以萜类为主 ,并含有甾醇、羟基酸和烃化合物[1～ 5] 。 1982年唐运千等采用红外光谱和氢核磁共振谱检定 ,褐煤树脂中含有 β 谷甾醇 ;柱层析和薄层层析检出雌二醇和雌酚酮[2 ] …     

气-固流化床反应器内双流体力学模型及其验证 Ⅱ.单组分两维射流床内流场特性分析

由以质量、动量和能量三大守恒定律为基础的湍流两相流理论出发,建立了描述气固流化床内两相流动的数学模型;在微型计算机上编写了相应的数值计算和图形处理程序;为了验证模型的可靠性,本文着手模拟与分析了单组分颗粒体系两维射流流化床内气、固相速度场、空隙度和压力场随时间、空间变化规律;得到了与前人实验结果相吻合的结论。     

Thermal behaviour and firing characteristics of Zr/KClO4 primer mixture containing CuO

The effect of CuO on the thermal behaviour of Zr/KClO₄ primer mixtures was studied by thermoanalytical techniques, and the Bruceton method and its related calculation. It was found that the CuO catalytically promoted the decomposition of Zr/KClO₄ primer mixtures and shifted the exothermic peak of DSC curves to lower temperatures. In addition, the Zr/KClO₄ primer mixture containing CuO had a significant effect on the firing characteristics of electro-explosive devices.     

荧光光谱法研究十六烷基三甲基溴化铵与牛血清白蛋白的相互作用

十六烷基三甲基溴化铵;牛血清白蛋白;结合反应;热力学参数;荧光光谱     

Spectral and photochemical characteristics of CdSe nanoparticles stabilized in polymer-containing media

The optical characteristics of CdSe nanoparticles, produced in aqueous solutions and polymer films in the reaction of cadmium chloride and sodium selenosulfate, were studied. The main parameters that make it possible to vary the forbidden band width were identified. The absorption, photoluminescence, Raman, and nonstationary decolorization spectra of CdSe nanoparticles of various sizes were analyzed. It was demonstrated that under the conditions of pulsed irradiation the CdSe nanoparticles are capable of accumulating excess electrons and inducing redox transformations in components of the solution (oxygen, methylviologen, and sulfite ions). __________ Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 42, No. 3, pp. 150–155, May–June, 2006.     

植物胞外钙调素与拮抗剂W7-Agarose结合作用的荧光光谱法研究

W 7-agarose是常用的细胞外CaM功能的拮抗剂,本实验采用荧光光谱法研究了水溶液中钙调素拮抗剂W 7-agarose与植物胞外钙调素的相互结合反应。W 7-agarose是一种将W 7-共价连接到颗粒型agarose(琼脂糖)的粒子。W 7-agarose颗粒较大且容易沉淀,静置5m in后,溶液中的荧光强度完全由游离的CaM产生。在溶液中加入W 7-agarose后,溶液中一部分CaM与其结合后沉降至荧光比色皿底部,导致溶液中CaM的荧光强度下降。由此可以确定溶液中游离CaM的浓度。根据公式lg{[Q]t(F0-F)/F0}=nlg{[Q]tF/F0} lgnK[B]t,从而计算出配位体系的结合常数和配比。研究表明:二者以摩尔比1∶1结合,其平衡常数为4.9×105。由此进一步计算了W 7-agarose对胞外钙调素的拮抗率,在拮抗剂W 7-agarose浓度达到15~20μmol/L时,拮抗率可达到90%以上,与文献报道的生物学体内实验结果一致,从分子水平上解释了W 7-agarose与CaM的结合作用。     

Identifying potential binding modes and explaining partitioning behavior using flexible alignments and multidimensional scaling

A method is described for the rapid and automatic analysis of flexible molecular alignments using multidimensional scaling and a normalized scoring scheme. A projection scheme was devised to separate orientational and conformational effects. It is shown that the approach can be utilized for the identification of common binding orientations or to the study of differences in partioning behavior. It is suggested that the method can be employed as a novel approach exploring molecular similarity as a dynamic property, so that it includes aspects of motion (by way of mutual orientations), conformations and molecular properties.     

Influences of the Hydrophobicity of the Heme-binding Pocket on the Properties and Functions of Cytochrome b_5 Mutants

IntroductionElectrontransferreactionsarethekeystepsinphoto synthesis ,respirationandmanyotherbiochemicalprocess es.1Cytochromeb5isaredoxproteinexistingwidelyinnature ,whichactsasanelectron carrierduringvariouselectrontransferprocessesinthebiologicalsystem .2Cytochromeb5isamembraneproteinwithmolecularweightofapproximately 16kDa ,ofwhichthehydrophobicC terminaldomainanchorscytochromeb5tothemem brane ,andthehydrophilicN terminaldomaincontainshemeprostheticgroupandexhibitsthebiologicalfunctionsof…     

Molecular Ionics of Anion Receptor Molecules: A Microcalorimetric Study

The coordination of divalent and monovalent inorganic anions to synthetic polyammonium receptors is investigated in aqueous solution around neutral pH by titration calorimetry and NMR spectroscopy. High-affinity 1:1 complexes are formed by a pyrrole type cryptand (1) with sulfate and phosphate, characterized by association constants of almost 107 M^-1. Affinities close to 105 M^-1 are found for polyazacryptands (3 and 4) exhibiting F^-/Cl^- selectivity. The binding affinities and the anion selectivities are mainly caused by the charges of ligands and anions, which is discussed on the basis of simple calculations of the electrostatic contribution to the anion/receptor interactions. The binding of all investigated anions is exothermic at 298.2 K. The contribution of the large negative ΔH values to the free energy of anion binding of the pyrrole type ligand is partially compensated by marked negative ΔS values. These unfavorable entropic contributions are attributed to the additional inclusion of water molecules in the anion/receptor complexes. This revised version was published online in July 2006 with corrections to the Cover Date.