微量吸附量热技术在NH2-SBA-15合成中的应用

采用共价接枝法, 以氨丙基-三乙氧基硅烷为氨源, 制备了一系列的NH2-SBA-15催化剂, 通过微量吸附量热技术定量地分析了该催化剂表面碱性中心的强度、数量和分布状态. 实验结果表明, SBA-15在 550 ℃焙烧6 h, 氨基硅源与SBA-15质量比为1.5, 是合成NH2-SBA-15催化剂最适宜的条件. 运用微量吸附量热技术实现了对NH2-SBA-15催化剂合成条件的优化.     

The alternating basis algorithm for assignment problems

The purpose of this paper is to present a new primal extreme point algorithm for solving assignment problems which both circumvents and exploits degeneracy. The algorithm is based on the observation that the degeneracy difficulties of the simplex method result from the unnecessary inspection of alternative basis representations of the extreme points. This paper characterizes a subsetQ of all bases that are capable of leading to an optimal solution to the problem if one exists. Using this characterization, an extreme point algorithm is developed which considers only those bases inQ. Computational results disclose that the new algorithm is substantially more efficient than previously developed primal and primal-dual extreme point (simplex) methods for assignment problems.     

The topology of energy hypersurfaces III. The fundamental group of reaction mechanisms on potential energy hypersurfaces

The family of all possible reaction mechanisms on a potential surface has an algebraic structure with potential applications in quantum chemical molecular design and synthesis planning.Transformation properties and equivalence relations of reaction paths on potential energy hypersurfaces lead to a topological definition of reaction mechanisms. The family of all fundamental reaction mechanisms on the hypersurface has a group structure,the fundamental group of an appropriately defined topological space. Isomorphism and homomorphism relations between fundamental groups of reaction mechanisms are used to characterize the chemically important topological properties of various subsets of a hypersurface, or those of different excited state hypersurfaces.     

Anaerobic reduction of a sulfonated azo dye, Congo Red, by sulfate-reducing bacteria

The capacity for anaerobic decolorization of a sulfonated azo dye, Congo Red, by a strain of a sulfate-reducing bacterium was evaluated. After optimizing the growth rate of the bacteria on a simple carbon source and terminal electron acceptor pair, lactate and sulfate, respectively, the effect of the dye concentration on their growth rate was analyzed. The decolorization rate was affected by the dye concentration in the growth medium. The azo-bond cleavage mechanism of reductive decolorization with the formation of benzidine was consistent with the results, as this metabolite was identified by high-performance liquid chromatography. Several fractions of the culture medium, including lysed cell extracts, were examined for the capacity to reduce the azo dye. This reduction capacity was found in the culture medium in which the cells had previously grown. The results showed that the mechanism of reductive decolorization of this sulfonated azo dye was extracellular and nonenzymatic, consistent with the production of sulfide anion by the microorganisms while growing on lactate and sulfate. The sulfide anions were the cause of the reduction leading to the disappearance of color in the medium. To increase the rate of decolorization, the presence of ferrous ion was also necessary together with the lactate and sulfate substrates.     

On-channel base stacking in microchip capillary gel electrophoresis for high-sensitivity DNA fragment analysis

We evaluated a novel strategy for high-sensitivity DNA fragment analysis in a conventional glass double-T microfluidic chip. The microchip allows for a DNA on-channel concentration based on base stacking (BS) with a microchip capillary gel electrophoretic (MCGE) separation step in a poly(vinylpyrrolidone) (PVP) sieving matrix. Depending if low conductivity caused a neutralization reaction between the hydroxide ions and the run buffer component Tris+, the stacking of DNA fragments were processed in the microchip. Compared to a conventional MCGE separation with a normal electrokinetic injection, the peak heights of 50-2650-base pair (bp) DNA fragments on the MCGE-BS separation were increased 3.9-8.0-fold. When we applied the MCGE-BS method to the analysis of a clinical sample of bovine theileria after PCR reaction, the peak height intensity of the amplified 816-bp DNA fragment from the 18S rRNA of T. buffeli was enhanced 7.0-fold compared to that of the normal injection method.     

Molecular modeling on recognition of sheared and normal DNA by novel metal complex Λ- and Δ-[Co(phen)2hpip]

Recognition of sheared and normal DNA by a novel metal complex [Co(phen)₂hpip]³⁺ (phen=1,10-phenanthroline, HPIP=2-(2-hydroxyphenyl)imidazole[4,5-f][1,10]phenanethroline) is studied by molecular modeling. Calculating results indicate that, this complex can specifically recognize DNA segment of sequence –MMNNMM– (M means mismatch base pairs and N means normal base pairs). Intercalating from minor groove between the middle normal duplex into the sheared DNA with the depth of 1.2 nm is of preference and enantioselectivity is observed. Comparison on the two DNA structures of optimal conformation and analysis on the interaction between DNA and the two tail ligands of the complex show that, the effect of the two neighboring mismatch duplexes on the structure of the middle normal base pairs and the steric interaction between the mismatch duplexes and the two tail ligands of the complex are the essential reason to the segment specificity. Investigation on the detailed energy terms indicate that, in effecting enantioselectivity, the electrostatic distribution of the complex is in the majority and steric interaction is at the next place. But, steric interaction is surely the only factor determining the intercalating from minor groove.     

Two-worker blocking congestion model with walk speed m in a no-passing circular passage system

This paper introduces a blocking model and closed-form expression of two workers traveling with walk speed m (m = integer) in a no-passing circular-passage system of n stations and assuming n = m + 2, 2m + 2, …. We develop a Discrete-Timed Markov Chain (DTMC) model to capture the workers’ changes of walk, pick, and blocked states, and quantify the throughput loss from blocking congestion by deriving a steady state probability in a closed-form expression. We validate the model with a simulation study. Additional simulation comparisons show that the proposed throughput model gives a good approximation of a general-sized system of n stations (i.e., n > 2), a practical walk speed system of real number m (i.e., m ? 1), and a bucket brigade order picking application.     

面向远海岛礁群的双向物流网络规划

针对若干远海岛礁群系统封闭性的分布特点,将中心岛礁选址、各岛礁建设泊位数量和规模、仓库储存量、运输船型和数量以及航线设置、班期组织等作为规划内容,以整个运输网络系统总成本最低为原则,综合考虑了仓库存储理论,建立了兼顾“选址-库存-路径”的规划模型。结合所建模型特点,提出了双层并行搜索遗传算法,构建了以海上运输为基本交通方式的双向物流系统。最后,以我国南海为例进行建模并求解,采用不同算法并通过多组不同规模的算例进行演算比较,验证了所建模型和算法的有效性与合理性。     

基于不同条件的旅游路线规划问题研究

运用2015年全国研究生数学建模竞赛F题的数据资料,针对旅游路线合理规划问题的第一问展开研究.以F题的问题一为起点进行了分析研究,是因为第一问的完成是解决后续问题的关键.首先通过地图搜集并补全了缺失数据并对数据进行合理的处理,然后采用将旅游年数最少目标转化为该最小生成树的"最少圈覆盖"方法来进行对问题一的求解,也可以理解为一个广义的多旅行商问题,以旅行商的人数(即年数)最少为目标.采用Dijkstra算法、最少圈覆盖法、智能算法和图论聚类等方法,通过这些方法建立了单目标优化模型,并运用旅行商问题和模型之间的转换来对问题进行分析与求解.     

Multi-objective optimization of inverse planning for accurate radiotherapy

The multi-objective optimization of inverse planning based on the Pareto solution set, according to the multi-objective character of inverse planning in accurate radiotherapy, was studied in this paper. Firstly,the clinical requirements of a treatment plan were transformed into a multi-objective optimization problem with multiple constraints. Then, the fast and elitist multi-objective Non-dominated Sorting Genetic Algorithm (NSGA-Ⅱ)was introduced to optimize the problem. A clinical example was tested using this method. The results show that an obtained set of non-dominated solutions were uniformly distributed and the corresponding dose distribution of each solution not only approached the expected dose distribution, but also met the dosevolume constraints. It was indicated that the clinical requirements were better satisfied using the method and the planner could select the optimal treatment plan from the non-dominated solution set.