基于密度泛函的伪麻黄碱拉曼光谱性质研究

研究伪麻黄碱的拉曼光谱和吸附在纳米银基底上的表面增强拉曼光谱(SERS),利用密度泛函理论B3LYP/6-311G++(d, p)方法对伪麻黄碱分子进行了计算,得到了分子构型信息和理论拉曼光谱,用Gaussview软件对分子振动模式进行了全面的归属,在伪麻黄碱的表面增强拉曼光谱中,采用了自组装方法获得了团簇银纳米表面增强基底,实现了很好的增强效应.实验结果表明：伪麻黄碱的拉曼光谱计算结果和实验结果基本一致,理论计算为伪麻黄碱分子振动峰位的归属提供了重要的依据,伪麻黄碱分子与银纳米表面化学吸附,苯环垂直于纳米基底表面,研究结果为伪麻黄碱的拉曼光谱检验分析提供了理论依据,也为苯丙胺类毒品的光谱分析研究提供了参考.     

颗粒流体两相流模型研究进展

本文介绍了颗粒流体两相流动的特征及其模拟方法, 重点论述了拟流体模型的研究现状及发展, 并对两相流动模拟中的各种方法进行了展望。     

一种二帽pseudo-Keggin结构簇合物[HN(C_2H_5)_3]_3[N(C_2H_5)_3]_2[Mo_8~ⅣMo_4~ⅤV_2~ⅣO_(38)(PO_4)]的水热合成、结构和性质研究

金属－氧簇合物因其结构多样性及在催化、材料和医药等方面的应用而引起人们的关注犤１犦。在众多金属－氧簇合物中，Keggin结构及金属取代Keggin结构金属－氧簇被大量报道，但由于很难获得高质量单晶，有关二帽Keggin结构的报道非常少，目前只有几例报道犤２～９犦。近年来，随着水热法应用到金属－氧簇的合成，陆续获得了一系列具有新颖结构的簇合物。１９９８年，通过水热法获得了第一个二帽pseudo－Keggin结构簇合物犤NH４犦４H犤PMo８VⅣ４VⅤ２O４２犦·２４H２O犤１０犦。我们用水热法以三乙胺做模板剂获得了一种全新的二帽pse…     

A BODIPY-based highly emissive dye with thiophene-based branch harvesting the light

ABSTRACT

A novel BODIPY-based dye with highly emissive character was configured by Sonogashira coupling and routinely characterized by NMR and MS technology. The emission of dye was investigated in solution/film/solid and shows intensive emission. In solution, the emission peak appeared around 510 nm with little influence by the polar environment. The terthiophene plays an effective antenna effect, harvesting the light and transferring the energy to BODIPY. The pseudo Stoke's shift enlarged to ～170 nm in solution. In film, the emission peak shifted to 563 nm in polycarbonate matrix. And it shifted further to 585 nm in solid due to the highly twisted structure, which avoided closely regular-tight packing. The dye rendered an intense fluorescence, good optothermal stability, and high fluorescence quantum yield (0.55). The solid emission showed highly red emission with Commission Internationale de L'Eclairage (CIE) coordinates of (X = 0.69, Y = 0.31). Thus, the synthesized dye is idea candidate for emitting materials.     

一个包含Z（n）和D（n）函数的方程及其它的正整数解

对于任意正整数n,著名的伪Smarandache函数Z（n）定义为最小的正整数m使得n｜m（m＋1）／2．而数论函数D（n）定义为最小的正整数m使得n｜d（1）d（2）d（3）…d（m）,其中d（n）为Dirichlet除数函数．本文的主要目的是利用初等方法研究一类包含伪Smarandache函数Z（n）和数论函数D（n）的方程2^z（n）=D（n）的可解性,并获得了该方程的所有正整数解．     

大型渡槽动力设计方法研究

根据大型渡槽结构的特点,在缺乏适用的抗震分析模型前提下,提出支撑-渡槽-水伪三维流固耦合动力分析方法。模型基于结构动力分析理论和流固耦合分析理论,整体结构分析采用Newmark方法进行动力时程分析,分析中考虑渡槽结构整体受力性能,包括下部支撑结构、地基等多种因素的影响作用;渡槽-水耦合体子结构分析采用任意拉格朗日-欧拉(Arbitrary Lagrangian Eulerian,ALE)有限元方法进行动力分析,考虑渡槽-水的耦合相互作用,模拟渡槽中水体的大幅晃动作用,相应得出渡槽中动力压力值及其分布。以某排架支撑矩形渡槽为例,采用本文提出的伪三维模型进行地震时程分析,计算结果与三维模型计算结果吻合良好。本文提出的伪三维动力分析方法计算效率高,满足渡槽结构抗震设计要求,便于工程应用,是大型渡槽结构动力分析研究和抗震设计的实用静、动力分析方法。     

一种时序逻辑网络的快速设计方法

引用1984年尹克震提出的“开关函数的反演公式”,采用伪随机序列技术的思想,提出移位寄存器型时序逻辑网络的一种快速设计方法。     

Investigation of the solid phase synthesis of tyrosine‐derived diphenol monomers with resin‐bound carbodiimide coupling reagents

Tyrosine‐derived pseudo‐polypeptides have recently been established as potential biomaterials. The bulk production of these polymers is dependant upon the convenient synthesis of tyrosine‐derived diphenolic monomers. Suitable solution phase methods for the synthesis of such monomers, with transient activated esters, have been reported previously by Kohn, J.; Langer, R. In Biomaterials Science: An Introduction to Materials in Medicine; Ratner, B. D.; Hoffman, A. S.; Schoen, F. J.; Lemons, J. E., Eds.; Academic Press: New York, 1996; pp 64–72. However, for all the methods reported by them, purification and isolation of the diphenol monomer involves rigorous extraction, column purification, or an extensive aqueous workup. These may lead to the incorporation of solvent‐based as well as inorganic impurities and also may lead to difficulties in the process scale‐up. In this article, an alternate and relatively more convenient method for the synthesis of tyrosine‐based diphenol monomers is reported. This involved the investigation of polymer resin‐bound carbodiimide in the solid‐phase synthesis of L‐tyrosine‐based diphenolic monomers. This method was found to eliminate the need for rigorous purification processes and was found to maintain reasonable yield as well as maintain purity of the final monomer product. The monomer was able to produce polymers of a reasonably high‐molecular‐weight and a narrow polydispersity. The amide bond formation by such a polymer‐tethered reagent can be described to follow a reverse‐Merrifield sense and the method is relatively convenient to scale up. The L‐tyrosine‐based diphenolic monomeric compound formed by this method was analyzed by NMR, Fourier transform infrared, and elemental microanalysis techniques for chemical structure and composition. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 4906–4915, 2004     

Sparse pseudo‐random graphs are Hamiltonian

In this article we study Hamilton cycles in sparse pseudo‐random graphs. We prove that if the second largest absolute value λ of an eigenvalue of a d‐regular graph G on n vertices satisfies and n is large enough, then G is Hamiltonian. We also show how our main result can be used to prove that for every c >0 and large enough n a Cayley graph X (G,S), formed by choosing a set S of c log⁵ n random generators in a group G of order n, is almost surely Hamiltonian. © 2002 Wiley Periodicals, Inc. J Graph Theory 42: 17–33, 2003     

Generalizations of pseudo MV-algebras and generalized pseudo effect algebras

We deal with unbounded dually residuated lattices that generalize pseudo MV-algebras in such a way that every principal order-ideal is a pseudo MV-algebra. We describe the connections of these generalized pseudo MV-algebras to generalized pseudo effect algebras, which allows us to represent every generalized pseudo MV-algebra A by means of the positive cone of a suitable ℓ-group G _A . We prove that the lattice of all (normal) ideals of A and the lattice of all (normal) convex ℓ-subgroups of G _A are isomorphic. We also introduce the concept of Archimedeanness and show that every Archimedean generalized pseudo MV-algebra is commutative. Supported by the Research and Development Council of the Czech Govenrment via the project MSM6198959214.