An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

高分辨率地震资料处理中的优化速度分析方法

速度分析是地震资料处理过程中的重要一环。速度分析的质量直接影响动静校正,继而影响叠加成像以及偏移归位。针对如何优化速度分析,提出了基于道集资料噪音衰减、道集内相位时差校正、道集优化处理以及速度拾取应用约束等过程的优化速度分析方法。该方法在实际资料处理中取得了很好的效果。     

Influence of thermal treatments on the elastic parameters in iron rich metallic glasses

The change of magnetoelastic properties after thermal treatments has been investigated for two groups of metallic glasses. (Fe₇₉Co₂₁)_75+xSi_15−1.4xB_10+0.4x (x (at.%)=0, 2, 4, 6, 8, 10) has been studied both in the as-prepared state and after thermal annealing in an applied magnetic field, to achieve a particular domain structure, at temperatures well below the crystallization temperatures. Changes in the ΔE effect, magnetomechanical coupling (k) and internal friction coefficient (Q⁻¹) are reported, reaching values of about 60% of the saturation value E_S. Fe₆₄Ni₁₀Nb₃Cu₁Si₁₃B₉ alloys annealed in vacuum for 1 h in the temperature range 350–550 °C showed maximum values of the ΔE effect and k of 61% and 0.85, respectively, accompanied by a minimum value of Q of around 2 for the sample annealed at 460 °C. These variations are related to the progress of nanocrystalization. The properties achieved are among the best reported for magnetomechanical applications.     

Mechanical spectroscopy in commercial Fe–6 wt.% Si alloys between 400 and 1000 K

Mechanical spectroscopy, neutron diffraction and differential scanning calorimetry (DSC) were performed on commercial Fe–6 wt.% Si alloy after quenching from high temperature. The damping spectrum shows a peak at around 800 K and an associated modulus defect. The modulus shows an increase during the second and subsequent heating runs. In addition, an anomaly in the modulus behavior has been found at around 400 K. Different thermal treatments allows to obtain two different recovery degrees of the quenched-in defects. The influence of the recovery degree on the 800 K internal friction peak and on the anelastic modulus has been evaluated and confirm the validity of the grain boundary mechanism associated to this peak. Experimental results are discussed on the basis of recovery and ordering processes.     

Preschool Competency in Context: An Investigation of the Unique Contribution of Child Competencies to Early Academic Success.

The present concurrent study combined developmental and ecological considerations to examine the unique contribution of multiple preschool competencies to an indicator of early academic success. Participants included 195 Head Start children from 32 classrooms representative of a large, urban Head Start program. Dimensional (variable-centered) analyses revealed 3 distinct classroom competency dimensions (i.e., General Classroom Competencies, Specific Approaches to Learning, and Interpersonal Classroom Behavioral Problems). The first 2 of these dimensions were found to be uniquely associated with early academic success. Findings from typological (person-centered) analyses supported the dimensional findings. Typological analyses revealed 7 profiles of classroom competency distinguished by high scores on the dimensions of General Competencies and Approaches to Learning, and these profiles were found to relate differentially to the indicator of early academic success. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

In-tube condensation of mixture of R134a and ester oil: empirical correlations

This paper presents a comparative study of the condensation heat transfer coefficients in a smooth tube when operating with pure refrigerant R134a and its mixture with lubricant Castrol “icematic sw”. The lubricant is synthetic polyol ester based oil commonly used in lubricating the compressors. Two concentrations of R134a-oil mixtures of 2% and 5% oil (by mass) were analysed for a range of saturation temperatures of refrigerant R134a between 35 °C and 45 °C. The mass flow rate of the refrigerant and the mixtures was carefully maintained at 1 g/s, with a vapour quality varying between 1.0 and 0. The effects of vapour quality, flow rate, saturation temperature and temperature difference between saturation and tube wall on the heat transfer coefficient are investigated by analysing the experimental data. The experimental results were then compared with predictions from earlier models [Int J Heat Mass Transfer (1979), 185; 6th Int Heat Transfer Congress 3 (1974) 309; Int J Refrig 18 (1995) 524; Trans ASME 120 (1998) 193]. Finally two new empirical models were developed to predict the two-phase condensation heat transfer coefficient for pure refrigerant R134a and a mixture of refrigerant R134a with Castrol “icematic sw”.     

地地战术导弹飞行可靠性指标评定方法

在小子样情况下 ,利用系统和分系统试验数据对导弹的飞行可靠性指标进行评定 ,从数学上说是系统可靠性综合问题 .运用MML SR方法对新型号地地战术导弹的飞行可靠性指标进行评定 ,避免了MML方法在遇到无失败单元时不适用的缺陷 ,在利用地面试验信息方面有其明显优势 ;运用Bayes方法对改进型导弹的飞行可靠性指标进行评定 ,将不同试验阶段的多源试验信息作为验前信息 ,扩大了信息量 .最后 ,对两种方法在工程应用上遇到的问题进行了讨论 ,并给出了解决方法 .     

液晶显示驱动电路中Fibonacci型电荷泵单元

本文中所设计的电荷泵将用于手机液晶显示驱动模块中.通过对Fibonacci型电荷泵上升时间的估算,对减小上升时间和动态功耗进行折中考虑,本文提出优化开关频率的方法.用1.2μm CMOS双阱工艺参数对所设计的电荷泵进行模拟,结果表明这个电荷泵具有较快的上升速度和较高的效率.通过提高V_GS电平和保证开关管的衬底始终接在最高电位上,文中提出了一种新型Fibonacci电荷泵,它可以正常工作在从1.2V到5V变化的多种电源电压下.     

气压传动与控制在电子专用设备上的应用

气压传动与控制已成为电子专用设备研制过程中一项不可缺少的内容 ,必须进行合理的气动系统设计及其控制 ,选择相应的气动元件以满足设备的功能要求。概述了气压传动与控制在电子专用设备上的应用。     

黄河流域委属大河控制站站网布局分析检验与调整

简要论述了黄河流域委属大河控制站的基本情况，通过资料分析，按“直线原则”计算了黄河大河控制站布站数目的上、下限，并调查分析落实了各河段近期和中长期治理开发对水资料的需求，确定各河段测站数目的采用值；对照现有站数，结合测站位置，功能，测验，生活条件等，逐段逐站进行审查，综合评估，决定测站的撤，迁，留，并对密度不足的河段提出了设站意见。