Calculation of number and free energy of the conformers of linear alkanes with medium and long chains. Implications for catalysis

A method for calculating the number of rotamers of a linear alkane and of the number of rotamers with a given number of gauche conformations along the chain as a function of the total number of atoms in the chain, using general equations, is presented. A graphical method for generating individual rotamers was applied to the homologs up to decane, which has 1134 rotamers. The steric energies calculated by molecular mechanics (MM2 force field) were used as measures of the heat of formation for the coiled conformations relative to the anti conformer for each molecule, whereas the statistical entropy differences were calculated for classes of coiled rotamers grouped by the number of gauche bonds and steric energy. The free energy values calculated from these components show that already at 400 K hexane exists preferentially in conformations containing gauche bonds. For larger chains the free energy advantage for the coiled chains increases very steeply. The implications for the question of reactions of linear alkanes occurring on the surface or inside the channels of small- and medium-pore zeolites are briefly examined.     

Cauchy-Born Rule and the Stability of Crystalline Solids： Dynamic Problems

We study continuum and atomistic models for the elastodynamics of crystalline solids at zerotemperature.We establish sharp criterion for the regime of validity of the nonlinear elastic wave equationsderived from the well-known Cauchy-Born rule.     

Effect of Incident Intensity on Films Growth in Pulsed Laser Deposition

Incident intensity, defined by the amount of particles deposited per pulse, is an important parameter in the film growth process of pulsed laser deposition （PLD）. Different from previous models, we investigate the irreversible and reversible growth processes by using a kinetic Monte Carlo method and find that island density and film morphology strongly depend on pulse intensity. At higher pulse intensities, lots of adatoms instantaneously diffuse on the substrate surface, and then nucleation easily occurs between the moving adatoms resulting in more smaller-size islands. In contrast, at the lower pulse intensities, nucleation event occurs preferentially between the single adatom and existing islands rather than forming new islands, and therefore the average island size becomes larger in this case. Additionally, our results show that substrate temperature plays an important role in film growth. In particular, it can determine the films shape and weaken the effect of pulse intensity on film growth at the lower temperatures by controlling the mobility rate of atoms. Our results can match the related theoretical and experimental results.     

Trace element concentrations from São Francisco River - PR analyzed with PIXE technique

Summary Kulcsszavak (angolul, ha nem azonos az elozovel)     

交流源作用下介观RLC电路系统量子态随时间的演化

根据量子不变量理论，同时考虑介观电容器极板间电子波函数的耦合作用和电路的耗散,研究介观RLC电路系统在交流电流源作用下动力学的演化过程，并且得到描述系统量子态随时间的演化算符.进一步的分析结果表明，介观RLC电路系统的波函数将由任意的初态演化到一般的压缩态. 关键词： 介观RLC电路 交变电源 不变量理论 时间演化算符     

A new approach towards peptidosulfonamides: synthesis of potential inhibitors of bacterial peptidoglycan biosynthesis enzymes MurD and MurE

Peptidosulfonamides are an emerging group of peptidomimetics with a variety of applications in medicinal chemistry. We present a novel approach to the synthesis of peptidosulfonamides, and apply it to a series of new potential inhibitors of the bacterial peptidoglycan biosynthesis enzymes MurD and MurE. The synthesis was conducted via N-phthalimido β-aminoethanesulfonyl chlorides, which are new building blocks for the synthesis of peptidosulfonamides. In the most crucial step, sulfonic acids or their sodium salts were converted into the corresponding sulfonyl chlorides using an excess of either SOCl₂ or SOCl₂/DMF, and then coupled to the C-protected amino acid. None of the compounds significantly inhibited MurD, however, some inhibited MurE; one had an IC₅₀ below 200 μM, which constitutes a promising starting point for further development. Molecular modelling simulations were performed on two analogues to investigate the absence of inhibitory activity of the sulfonamide compounds on MurD.     

新型材料--光子晶体

半个世纪以来，对半导体技术的深入研究和广泛应用推动了电子工业和信息产业的迅速发展。目前半导体技术正向高速度、高集成化方向发展，但这也不可避免地引发了一系列问题，例如电路中能量损耗过大导致集成片发热，如何进一步将电子器件小型化等。人们由此感到半导体器件的能力已基本达到了极限，转而把目光由电子投向了光子，因为光子有着电子所不具备的优势：速度快，彼此间不存在相互作用，一旦实现用光子替代电子传递信息，     

环境光对PE塑料薄膜近红外激光拉曼光谱的影响

探讨了环境光自然光和室内荧光灯光的存在,对PE透明塑料薄膜的近红外激光拉曼光谱的影响.研究表明不同的环境光,会对近红外拉曼光谱产生不同的明显特征峰.自然光干扰产生的是以倒峰群形式为主,而室内荧光灯光造成的干扰主要以尖锐的脉冲峰形式.虽干扰表现形式不同,但都有严重地影响,在测定时一定要引起重视,不能忽略.建议在进行透明塑料近红外拉曼光谱检测时,须在暗室或暗罩遮光保护中进行,以完全隔离环境光的影响.     

Regioselectivity in the ene-reaction of singlet oxygen with cyclic alkenes: photooxygenation of methyl-substituted 1,4-cyclohexadiene derivatives

The photooxygenation of the 1-methyl-, 2,3-dimethyl-, and 1,4-dimethylcyclohexa-1,4-dienes, which are readily available through Birch reduction, yielded the corresponding ene-products. The formed endocyclic dienes were trapped by the addition of singlet oxygen to give the corresponding bicyclic endoperoxy hydroperoxides. In the case of 1-methylcyclohexa-1,4-diene and 1,4-dimethylcyclohexa-1,4,-diene, the cis-effect determined the product distribution. Photooxygenation of 2,3-dimethylcyclohexa-1,4-dienes gave mainly exocyclic olefin, which was attributed to the lowered rotational barrier of the methyl group and increased reactivity of the methyl groups.