Adsorption and decomposition of H2S on Pd(1 1 1) surface: a first-principles study

Gradient-corrected density functional theory was used to investigate the adsorption of H₂S on Pd(1 1 1) surface. Molecular adsorption was found to be stable with H₂S binding preferentially at top sites. In addition, the adsorption of other S moieties (SH and S) was investigated. SH and S were found to be preferentially bind at the bridge and fcc sites, respectively. The reaction pathways and energy profiles for H₂S decomposition giving rise to adsorbed S and H were determined. Both H₂S_(ad) → SH_(ad) + H_(ad) and SH_(ad) → S_(ad) + H_(ad) reactions were found to have low barriers and high exothermicities. This reveals that the decomposition of H₂S on Pd(1 1 1) surface is a facile process.     

Important features of Iris OSQL

OSQL is the object-oriented database language developed for the Iris object-oriented database management system at Hewlett-Packard Laboratories. Its three fundamental constructs are objects, types, and functions. This paper provides an overview of the underlying concepts and some important features of OSQL.     

Design and application of functional absorbers

This paper gives an overview of the research at Institute of Acoustics, Tongji University, on functional absorbers and experience acquired in practical applications over the past three decades. Experiments and analysis of the absorption characteristics of three different geometrical forms of functional absorbers, i.e., panels, cubes and tubes, were conducted with different arrangements. The resulting esthetical effects are illustrated with pictures. Several non-fiber materials are used to compose functional absorbers with advantages both in acoustic properties and in architectural features. Cost effectiveness analysis is also given in order to provide design guidelines.     

石英砂在菱苦土磨具中的作用机理

本文利用物质结构与化学键的有关理论对石英砂的菱苦土磨具中的作用机理进行分析，并以实验对分析结果进行验证。结果表明：金刚砂晶体中Si-C共价键的离子性百分数仅为9％，石英晶体中Si-O共价键的离子性百分数为47％，因此，石英与主要以离子键结合的菱苦土结合剂之间有较强的静电作用力，石英与菱苦土的结合力强于金刚砂，可提高菱苦土磨具的耐磨性。     

Culture and group perception: Dispositional and stereotypic inferences about novel and national groups.

In 3 studies, the authors tested the hypothesis that Chinese participants would view social groups as more entitative than would Americans and, as a result, would be more likely to infer personality traits on the basis of group membership--that is, to stereotype. In Study 1, Chinese participants made stronger stereotypic trait inferences than Americans did on the basis of a target's membership in a fictitious group. Studies 2 and 3 showed that Chinese participants perceived diverse groups as more entitative and attributed more internally consistent dispositions to groups and their members. Guided by culturally based lay theories about the entitative nature of groups, Chinese participants may stereotype more readily than do Americans when group membership is available as a source of dispositional inference. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Functional copolymer of geraniol and acrylonitrile: Synthesis and characterization

The radical copolymerization of acyclic terpene namely geraniol [GER] with acrylonitrile [AN] in DMF at (70 ± 0.1)°C for 1 h, using benzoylperoxide (BPO) as an initiator has been carried out under inert atmosphere of nitrogen. The kinetic expression for reaction is R_p ∝ [BPO]^0.5 [AN]^1.0 [GER]^1.0. The IR spectrum of the copolymer shows bands at 3432 and at 2244 cm^?1 due to ? OH group of GER and ? CN group of AN, respectively. The ¹³C‐NMR spectrum shows peaks at 73–75 δ ppm and 116–120 δ ppm due to ? OH group of GER and ? CN group of AN, respectively. The thermogravimetric analysis and differential scanning calorimetry study shows that copolymer is thermally stable up to 407°C and has glass transition temperatures (T_g) 56°C. The reactivity ratios r₁ (AN) and r₂ (GER) have been calculated as 0.05 and 0.005, respectively. The Alfrey‐Price Q‐e parameter for GER has been calculated as 0.094 and ?2.0, respectively. The molecular weights of the copolymers have been evaluated by gel‐permeation chromatography. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008     

Rotational Restraint of Pile Caps during Lateral Loading

A pure fixed-head (zero-rotation) condition at the top of a group of laterally loaded piles is seldom achievable in the field, even when piles are installed in a group that is “rigidly” constrained by a stiff concrete pile cap. Assuming complete fixity during design (zero rotation at the pile head) can result in underestimated values of pile-head deflection, and incorrect estimates of the magnitude and the location of maximum bending moments. A simple and practical approach is presented for estimating the moment restraint that is provided by the pile cap at the top of a pile group. The moment restraint, represented by the rotational restraint coefficient (KMθ), serves as a boundary condition for analyzing groups of laterally loaded piles. Full-scale field tests performed on two pile groups with concrete pile caps show that the proposed method for estimating rotational restraint provides results that are in good agreement with measured field performance.     

Distinctive Features of Minimization of a Risk Functional in Mass Data Sets

A statistical learning model is considered within the framework of the theory of uniform convergence of frequencies of errors in the case where the convergence is violated as a result of increasing the informativeness of training examples. Drawbacks of nonconstructive refinements of Vapnik-Chervonenkis estimates based on an assumption on the distribution law of violations are shown. A new approach to obtaining constructive estimates for mass data sets is proposed.     

Density functional theory studies of Cu-zeolite de-NOx catalysts

Summary Recent progress in the modelling of exchanged Cu sites and their interactions with small molecules, based on DFT cluster calculations, is briefly reviewed.     

复合功能陶瓷中的晶界渗流模型

在复合陶瓷材料中提出了晶界控制的渗液模，考虑晶界效应对渗流阀值的影响，采用ＭｏｎｔｅＣａｒｌｏ模拟，计算得到三维ＦＣＣ晶格点阵的渗流阀值约为４．５％。该结果与实验数据符合得很好。