Sufficient Conditions for Super-Arc-Strongly Connected Oriented Graphs

A digraph D is called super-arc-strongly connected if the arcs of every its minimum arc-disconnected set are incident to or from some vertex in D. A digraph without any directed cycle of length 2 is called an oriented graph. Sufficient conditions for digraphs to be super-arc-strongly connected have been given by several authors. However, closely related conditions for super-arc-strongly connected oriented graphs have little attention until now. In this paper we present some minimum degree and degree sequence conditions for oriented graphs to be super-arc-strongly connected.     

Application of self-organizing maps in compounds pattern recognition and combinatorial library design

In the computer-aided drug design, in order to find some new leads from a large library of compounds, the pattern recognition study of the diversity and similarity assessment of the chemical compounds is required; meanwhile in the combinatorial library design, more attention is given to design target focusing library along with diversity and drug-likeness criteria. This review presents the current state-of-art applications of Kohonen self-organizing maps (SOM) for studying the compounds pattern recognition, comparing the property of molecular surfaces, distinguishing drug-like and nondrug-like molecules, splitting a dataset into the proper training and test sets before constructing a QSAR (Quantitative Structural-Activity Relationship) model, and also for the combinatorial libraries comparison and the combinatorial library design. The Kohonen self-organizing map will continue to play an important role in drug discovery and library design.     

Chiral discrimination in hydrogen‐bonded complexes of 2‐methylol oxirane with hydrogen peroxide

A systematic quantum chemical study reveals the effects of chirality on the intermolecular interactions between two chiral molecules bound by hydrogen bonds. The methods used are second‐order Møller–Plesset perturbation theory (MP2) with the 6‐311++g(d,p) basis set. Complexes via the O? H···O hydrogen bond formed between the chiral 2‐methylol oxirane (S) and chiral HOOH (P and M) molecules have been investigated, which lead to four diastereomeric complexes. The nomenclature of the complexes used in this article is enantiomeric configuration sign corresponding to English letters. Such as: sm, sp. The relative positions of the methylol group and the hydrogen peroxide are designated as syn (same side) and anti (opposite side). The largest chirodiastaltic energy was ΔE_chir = ?1.329 kcal mol^?1 [9% of the counterpoise correct average binding energy D_e(corr)] between the sm‐syn and sp‐anti in favor of sm‐syn. The largest diastereofacial energy was ?1.428 kcal mol^?1 between sm‐syn and sm‐anti in favor of sm‐syn. To take into account solvents effect, the polarizable continuum model (PCM) method has been used to evaluate the chirodiastaltic energies, and diastereofacial energies of the 2‐methylol oxirane···HOOH complexes. The chiral 2,3‐dimethylol oxirane (S, S) is C₂ symmetry which offers two identical faces. Hence, the chirodiastaltic energy is identical to the diastereomeric energy, and is ΔE_chir = 0.563 kcal mol^?1 or 5.3% of the D_e(corr) in favor of s,s‐p. The optimized structures, interaction energies, and chirodiastaltic energies for various isomers were estimated. The harmonic frequencies, IR intensities, rotational constants, and dipole moments were also reported. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009     

水源制冷机房单位冷量能耗的影响参数分析

为了降低空调能耗,文中以水源制冷机房为模型,分析了影响制冷机房总能耗的主要运行参数,然后采用正交试验法对制冷机房在不同参数条件下的能耗进行了模拟,找到了各运行参数影响制冷机房总能耗和单位冷量能耗的主次顺序及基本规律。     

不同厚度溅射Ag膜的微结构及光学常数研究

用直流溅射法在室温Si基片上制备了4．9nm-189.0nm范围内不同厚度的Ag薄膜，并用X射线衍射及反射式椭偏光谱技术对薄膜的微结构和光学常数进行了测试分析。结构分析表明：制备的Ag膜均呈多晶状态，晶体结构仍为面心立方；随膜厚增加薄膜的平均晶粒心潮6．3nm逐渐增大到14．5nm；薄膜晶格常数均比标准值（0．40862nm)稍小，随膜厚增加，薄膜晶格常数由0．40585nm增大到0.40779nm。250nm-830nm光频范围椭偏光谱测量结果表明：与Johnson的厚Ag膜数据相比，我们制备的Ag薄膜光学折射率n总体上均增大，消光系数k变化复杂；在厚度为4．9nm-83.7nm范围内，实验薄膜的光学常数与Johnson数据差别很大，厚度小于33．3nm的实验薄膜k谱线中出现吸收峰，峰位由460nm红移至690nm处，且其对应的峰宽逐渐宽化；当膜厚达到约189nm时，实验薄膜与Johnson光学常数数据已基本趋于一致。     

Availability and interconnectivity of pores in mesostructured ZSM-5 zeolites by the adsorption and diffusion of mesitylene

Probing the mesopore architecture in mesoporous zeolites is of importance for large scale applications of the materials. In this work, the adsorption and diffusion of mesitylene with larger molecule size in mesoporous ZSM-5 zeolites were carried out, in order to acquaint the availability and interconnectivity of mesopores in zeolite crystals. The comparisons of the shape of adsorption isotherms and the mesopore volume calculated from mesitylene and N₂ adsorption in mesoporous ZSM-5 zeolites with different mesoporosities can be used to discriminate two cases of mesopores: accessible mesopores connected to external surface of the zeolite crystals and non-accessible meso-voids that are occluded in the microporous matrix. Furthermore, the effective diffusivity and activation energy of mesitylene in mesoporous ZSM-5 extracted from ZLC desorption curves as a function of mesopore volume calculated from mesitylene adsorption reveal the enhancement of mesopore interconnectivity to molecule diffusion in zeolite crystals.     

活性炭微柱在线流动注射预富集-火焰原子吸收快速顺序测定铜、钴、镍、镉、铅的研究

采用双柱富集的流动注射在线预富集系统与220FS顺序多元素原子吸收分光光度计联用，使用圆锥型活性炭微柱为预富集柱，在pH4～5．5范围内，以吡咯啶二硫代氨基甲酸铵(APDC)为络合剂，6mol／L HNO3为洗脱剂，实现了Cu、Co、Ni、Cd、Pb5种元素的快速顺序测定。该体系对以上5种元素的富集倍数为9．8～15．5之间，34s富集的检出限(3σ)Cu为1．81，Co为3．10，Ni为1．66，Cd为0．28，Pb为4．90μg/L；相对标准偏差Cu 1．13％；Co1．24％；Ni2．26％；Cd0．95％；Pb1．77％。     

液膜富集高纯稀土氧化物中痕量铜钴镍钙镁

本文建立了用Ｐ２０４－Ｎ２０５－煤油－ＨＣＬ－Ｈ２ＳＯ４液膜体系分离富集了高纯稀土氧化物中铜、钴、镍、钙、镁等杂元素的方法，并与火焰原子吸收相结合，测定氧化镱、氧化轧等样品中的杂质元素，结果令人满意。     

A general and efficient strategy for 7-aryloctahydroindole and cis-3a-aryloctahydroindole alkaloids: total syntheses of (+/-)-gamma-lycorane and (+/-)-crinane

A general and efficient approach to both 7-aryloctahydroindole and cis-3a-aryloctahydroindole alkaloids has been developed. The key step involves Michael additions of the corresponding kinetics and thermodynamics lithium enolates of ketone 9 to the versatile building blocks: nitroethylene 10. Two representative members, (+/-)-gamma-lycorane and (+/-)-crinane, have been synthesized in 22 and 36% overall yields, respectively.