Contracted polarization functions for B to Ar

Using optimal exponents for B through Ne given by Dunning and those for Al through Ar by Woon and Dunning, d-type contracted polarization functions (2d/1d), (3d/1d), and (3d/2d) are generated from natural orbitals of atomic single and double excitation configuration interaction (SDCI) calculations, where the numbers before and after the slash are those of the primitive and contracted Gaussian type functions. The resulting contracted functions are tested on N₂ and P₂ molecules by self-consistent field and SDCI calculations, which clarify characteristics of the present polarization functions. Received: 5 June 1997 / Accepted: 20 August 1997     

Hydrogen Effect on Coke Removal and Catalytic Performance in Pre-Carburization and Methane Dehydro-Aromatization Reaction on Mo/HZSM-5

1. Introduction As an effective utilization of methane, the methane dehydro-aromatization was focused in the last decade [1-28]. Over the Mo/HZSM-5 bi- functional catalyst at high reaction temperature, methane can be converted into light aromatics (ben- zene and naphthalene) and hydrogen. Mo active species can activate the C—H bond of methane; and HZSM-5 supplies the acid sites for the oligomeriza- tion and cyclization of hydrocarbons to form aromat- ics, and suppresses the deeper condens…     

Single-crystal 2H NMR of deuterated 1,10-decanedicarboxylic acid included in hydrogenated urea channels

The intergrowth of 1,10-decanedicarboxylic acid and urea give infinite hydrogen-bonded chains of the guest included in the hexagonal urea host. A deuterium high-resolution solid-state NMR study of the selectively deuterated intergrowth compound 1,10-decanedicarboxylic acid/hydrogenated urea at variable temperature in the range 90 < or = T < or = 300 K was performed on a single crystal. The analysis of the second moment as a function of temperature is shown to be compatible with the known phase transition occurring near T(c) = 203 K. Moreover, the spectra indicate that the orientational disorder is strong, and is compared to an axial uniform disorder. For this purpose, the general equation for the second moment of a system with uniform two-dimensional axial orientational disorder is given, and a method to take into account the non-uniform excitation of the pulse sequence is proposed.     

On the Nonlocal Electron Kinetics in s- and p-Striations of DC Glow Discharge Plasmas: I. Electron Establishment in Striation-like Fields

The nonlocal behavior of the electrons in strongly modulated and period-averaged electric fields typical of s- and p-striations in neon glow discharge plasmas is investigated by numerically solving the axially inhomogeneous electron Boltzmann equation. A good agreement between the period lengths measured in the striations and those obtained from the spatially periodic electron relaxation in the period-averaged field of the striations is found confirming the close relation of both phenomena. The s- and p-striations represent the fundamental and first harmonics of the inherent periodic electron relaxation. Furthermore, starting from different boundary conditions the establishment of the velocity distribution function and of selected macroscopic quantities of the electrons into unique periodic states under the action of strongly modulated striation-like fields is investigated. It is shown that the same damping processes that cause in homogeneous fields a relaxation into homogeneous states lead to unique periodic states in strongly modulated fields.     

Erosion of efficiency in non-uniform linear chromatography

In linear chromatography (i.e. chromatography performed in the absence of sample overloading), when the plate height of a column is roughly uniform along its length, variations in the velocities of solutes are the only possible causes of erosion of efficiency. The sources of these variations (variations in capacity ratio and in the density of the mobile phase, etc.) play no direct role in the erosion of efficiency except through their effect on solute velocities. In other words, what eventually causes the erosion of efficiency is merely variation in the time required for solutes to traverse equally small segments of a column. Significant erosion can only arise from abrupt and deep deceleration of solutes in one or several relatively small segments of a column. If erosion of efficiency caused by pressure gradients in linear SFC is to be large, the depth and the sharpness of the deceleration of a solute must go beyond that hitherto confirmed experimentally. Many relevant examples are analyzed graphically.     

Synthesis of well‐defined second‐generation dendritic polymers of isoprene (I) and styrene (S): (S2I)3, (SI′I)3, (I″I′I)3, and (I′2I)4

The synthesis of second‐generation (G‐2) dendritic polymers of isoprene (I) and styrene (S) was achieved with anionic polymerization high‐vacuum techniques and by performing the following steps: (1) selective reaction of a living chain with the chlorosilane group of 4‐(chlorodimethylsilyl)styrene (a dual‐functionality compound) to produce a macromonomer, (2) addition of a second living chain (same or different) to the double bond of the macromonomer, (3) polymerization of I with the anionic sites, and (4) reaction of the produced off‐center living species with trichloromethyl silane or tetrachlorosilane (CH₃SiCl₃ or SiCl₄). The combined characterization results showed that the G‐2 dendritic macromolecules synthesized—(S₂I)₃, (SI′I)₃, (I″I′I)₃, (I′₂I)₄—have a high molecular and compositional homogeneity. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 1519–1526, 2002     

结构相角二阶代数式的应用：Ⅱ.正交空间群二阶式及其应用

以作者在前文中提出的单相角二阶代数式的推导方法为依据,在完成三斜、单斜空间群推导结果的基础上,进而又完成了正交晶系59个空间群二阶式的推导,从而提供了低级晶系(三斜、单斜和正交)全部74个空间群的简明、完备的二阶代数式运算用表。对三个晶体结构进行了相角估算,结果较好。文中提出了代数法应用的新特点,即“一种类型相角可用多种二阶式求得,多种类型相角也可用一种二阶式求算”。     

台阶爆破模型试验下破碎岩石抛掷速度规律分析

为了研究台阶爆破破碎岩石抛掷速度的主要影响因素与变化规律,采用量纲分析法确定破碎岩石抛掷速度的主要影响因素,并借助高速摄影系统与台阶爆破模型试验研究不同影响因素下破碎岩石抛掷速度的变化规律.结果表明：破碎岩石抛掷速度的主要影响因素为炸药单耗、最小抵抗线与炸药量的关系(W³/Q)和不耦合系数,抛掷速度对炸药单耗最为敏感,W³/Q与不耦合系数次之;高速摄影图像显示,当爆破作用时间为0.5 ms时,台阶自由面岩石出现位移,当爆破作用时间为2.0 ms时,在爆炸应力波作用下,台阶自由面出现裂缝,破碎岩石的运动形态可分为鼓包运动阶段与抛掷运动阶段,二者之间存在明显的过渡阶段;炸药单耗、W³/Q、不耦合系数与抛掷速度间存在明显的非线性关系,抛掷速度随炸药单耗的增加呈指数函数递增,且存在临界炸药单耗使破碎岩石的抛掷速度出现激增,抛掷速度随W³/Q、不耦合系数的增大呈幂函数递减.     

超高压气井井口节流工艺选择与优化

超高压气井的节流系统对气井的生命周期起到至关重要的作用,而合理的节流工艺,不但可以延长气井开采寿命,还可降低成本。对国内超高压气井使用的节流工艺进行了介绍,并基于计算流体力学对川西北气矿产气井不同节流工艺内流场进行仿真,运用流场分析软件对单级节流和两级节流工艺系统内部的压力、流速等问题进行了分析,确定了不同节流工艺系统合理CV值及开度,得到了不同节流工艺系统的最高流速,提出了现场不同节流工艺下的节流参数选择及使用建议。研究表明,3种节流工艺均可满足节流要求和现场生产情况,其中,单级节流工艺简单,但流速均在850 m/s以上,阀门冲蚀严重;一级固定二级可调节流的最大流速在550~600 m/s,低于单级节流,但最大产量受限;两级可调节流的最大流速与一级固定二级可调节流相仿,可实现按需调产,但成本相对较高。     

曲率流的参数化有限元逼近

许多物理现象可以在数学上描述为受曲率驱动的自由界面运动,例如薄膜和泡沫的演变、晶体生长,等等.这些薄膜和界面的运动常依赖于其表面曲率,从而可以用相应的曲率流来描述,其相关自由界面问题的数值计算和误差分析一直是计算数学领域中的难点.参数化有限元法是曲率流的一类有效计算方法,已经能够成功模拟一些曲面在几类基本的曲率流下的演化过程.本文重点讨论曲率流的参数化有限元逼近,它的产生、发展和当前的一些挑战.