Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations: Barrier crossing in an asymmetrical double-well

Quantum-mechanical reaction rate constants were calculated from centroid molecular dynamics (CMD) simulations, for the case of barrier crossing in an asymmetrical double-well potential bilinearly coupled to a harmonic bath. The calculation is based on a recently proposed formulation of the reaction rate constant in terms of the position—flux correlation function, which can be approximated via CMD in a well-defined manner. The predictions of CMD and various simplified versions of it are compared to exact results, which were obtained via the quasi-adiabatic propagator path integral (QUAPI) method, and/or path integral quantum transition state theory (PI-QTST). The predictions based on CMD are found to be in good agreement with both.     

Hydrothermal Synthesis of Acicular Lead Titanate Fine Powders

A pure, acicular lead titanate (PbTiO₃) fine powder with a white color has been prepared by hydrothermal synthesis. It is a new phase of PbTiO₃ with I 4 symmetry, cell parameters of a = 12.358 Å and b = 14.541 Å, and a density of 6.80 g.cm⁻³. The influences of pH (12.5 to 14.4), Pb/Ti ratio (1.0 to 1.6) in the feedstock, reaction temperature (130° to 230°C), time (0.25 to 4 h), starting materials, and additives on the formation of acicular PbTiO₃ under hydrothermal conditions have been investigated. The acicular PbTiO₃ with I 4 symmetry, referred to as the PX phase, can be converted to the perovskite-type (PE phase) of PbTiO₃ at about 605°C while its acicular morphology is essentially unchanged. The preferable conditions for preparing pure acicular PX-phase PbTiO₃ are that the pH is 13.0 to 14.0, Pb/Ti ratio is >1.3, reaction temperature is 170° to 200°C, time is 0.5 to 1.0 h, titanium butoxide (Ti[O(CH₂)₃CH₃]₄) is the starting material, and poly(vinyl alcohol) is an additive. The acicular grain of the PX phase is usually less than 100 nm in diameter and more than 1000 nm in length.     

井下气液分离及回注技术研究现状分析

气井产水量的不断增加对天然气生产构成严重威胁，其影响越来越受到人们的关注和重视。使用井下气液分离及回注技术，可以降低举升和处理费用，增加生产寿命，提高采收率，减少环境污染，简化地面分离设备，提高投资效益。针对井下分离及回注技术研究现状进行了分析，给出了并下气液分离及回注形式、适用条件和技术设计、应用方面的结论。     

杜84断块超稠油开发中后期稳产对策研究

对杜84断块超稠油生产中后期暴露的主要矛盾，即随着轮次升高，周期吞吐效果变差，井下技术状况日益变差。油层动用不均，汽窜加剧等问题进行了分析。并提出了相应的稳产对策-实施多井整体吞吐，大修复产，调剖等措施。现场应用证明，这些措施基本能够确保杜84断块超稠油中后期的稳产。     

电子封装用金属基复合材料的制备

分析了电子封装用金属基复合材料的性能特点及其对制备工艺的要求，在此基础上论述了该种材料的各种制备工艺的特点及发展现状。     

国产550MW水轮发电机用新材料和新工艺

介绍了二滩水电站 5 5 0MW机组发电机定转子绕组方面所采取的新结构、新工艺和新材料     

风云变幻的德国有线电视市场

德国电信是德国有线电视市场最大的运营商，无力对庞大的网络进行升级改造，欲将其网络出售给海外公司，以便解决自己的债务问题。海外公司之间的竞争以及相关管制机构的干预，导致了市场运作复杂多变的局面。     

等离子体技术及其在“三废”处理中的应用

阐述等离子体的概念、分类、特点和作用机理,从大气污染、水污染、固体废物治理三个方面简述在"三废"处理中各种等离子体技术的应用及特点,分析其存在的问题,展示了等离子体技术在环境保护中的应用前景.     

一种简易可靠的射频激光调制器

采用ＰＩＮ电调衰减器、ＴＬ４９４等元件组成了射频（ＲＦ）大功率ＣＯ２激光调制器，调制频率、占空比和调制度单独可调。给出了电路的工作原理和测试结果。     

内燃机车曲轴中频淬火过程的数值模拟

借助 ANSYS大型有限元分析软件 ,实现了 16 V2 4 0曲轴淬火过程的计算机模拟 ,模拟结果可直观地显示出任一时刻曲轴表面及内部的温度分布、冷却曲线以及淬火结束后的残余应力分布 ,并能预测淬硬层深度。同时对比了轴颈内圆角处进行淬火和不进行淬火两种工艺的效果 ,为现场提供了用虚拟现实方法详尽分析和研究淬火工艺的工具。