VaspCZ:一个提高效率的VASP计算辅助程序

VASP(Vienna Ab-initio Simulation Package)是基于密度泛函理论的通用材料计算模拟软件。随着高性能计算平台的广泛使用和高通量计算的兴起,VASP计算任务的复杂性和数据量也大幅度提升。为了提高材料理论计算的方便程度,减少大量重复的指令和结果检查的复杂性,本文提供了一个基于Python语言的VASP计算辅助程序VaspCZ,能够大幅提高研究者的科研效率。该程序包含软件部分和API部分,软件部分提供了命令行用户界面,基于基本的Linux命令即可一键完成VASP计算的相关操作,为无编程语言基础的研究人员提供了便利。应用程序接口部分服务于具有Python语言基础的研究者,提供了底层库,使得自定义计算(如高通量计算、编写高级应用等)更为简单快捷。本程序包可以显著提高VASP的计算效率,并已经通过Github开源项目公开,提供了详细的使用文档、使用示例和API接口,有望能为广大材料理论研究者提供便利。     

非单调数据库及其信念维护系统的研究与实现

首先分析了当前数据库研究中闭世界假设的局限性，认为不完全信息处理与信息维护是研制智能系统的重要内容。然后提出了基于缺省理论与基于假设的真值维护系统（Ａｓｓｕｍｐｔｉｏｎ－ｂａｓｅｄＴｒｕｔｈＭａｉｎｔｅｎａｎｃｅＳｙｓｔｅｍ，ＡＴＭＳ）的非单调数据库，建立了相应的模型，并简要介绍了关于ＡＴＭＳ推广到一阶Ｈｏｒｎ子句的思想。最后给出了我们研制的非单调数据库系统的结构、原理及部分实现机制。     

Resource management in the next-generation DS-CDMA cellular networks

Direct sequence code-division multiple access has been shown as the predominant access technology to provide high-speed multimedia services in next-generation wireless cellular networks. The DS-CDMA cellular network significantly differentiates itself from the traditional narrowband TDMA/FDMA system, in which great capacity gain can be explored by taking advantage of its unique characteristics. This article addresses resource management in DS-CDMA cellular networks. We first provide an overview of the DS-CDMA network and discuss the main challenges in the design of resource management schemes. We then examine several critical issues within the scope of resource management, including congestion control, rate and power control, and cell planning, with the emphasis on call admission control. Finally, we offer some insights and discussions on the performance aspects, strengths, and weaknesses of existing proposals.     

一种基于树形结构显示关联数据的设计

论述了在程序设计过程中 ,使用树形控件、SQL 语句、临时表等多种手段 ,达到多个关联数据库的数据由一个可视化树形结构控件显示的方法和技巧     

无机添加剂的浓度及pH值对纺锤形α－Fe_2O_3晶貌的影响

本文以高浓度Ｆｅ３＋盐溶液为原料，采用沸腾回流的强迫水解法研究了无机添加剂浓度及反应液初始ｐＨ值对产物纺锤形α－Ｆｅ２Ｏ３晶貌的影响。结果表明，添加剂浓度和反应液初始ｐＨ值对纺锤形α－Ｆｅ２Ｏ３的轴比具有明显的影响，并且当添加剂浓度增加到一定值时，纺锤形α－Ｆｅ２Ｏ３出现解体。     

Influence of Shaping Condition on Etherification Performance of Hβ Zeolite

Etherification reaction of FCC light gasoline over Hβ zeolite was investigated to decrease the light olefins in motor gasoline while enhancing octane. Etherification activity of several molecular sieve catalysts for FCC light gasoline was studied in a fixed-bed reactor. The influence of pore-enlarging agent (PEG) with different molecular weight, binder (γ-Al₂O₃), and peptizing agent (HNO₃) in the shaping process on etherification activity of Hβ zeolite was studied. The impregnating ways of precursor of oxides and the order of extruding and impregnating were also investigated. The results show that the activity of extruded Hβ zeolite before impregnating precursor of oxides is higher than the reverse order. The best shaping condition obtained was PEG-4000 10%, γ-Al₂O₃ 20%, and HNO₃ 10%. At the optimal reaction condition, the conversion of tert-olefins reached the peak. 62.93%, the yield of TAME, is also high and the technology can be applied to industry as well.     

Complexity of synthesis of composite service with correctness guarantee

How to compose existing web services automatically and to guarantee the correctness of the design (e.g. temporal constraints specified by temporal logic LTL, CTL or CTL*) is an important and challenging problem in web services. Most existing approaches use the process in conventional software development of design, verification, analysis and correction to guarantee the correctness of composite services, which makes the composition process both complex and time-consuming. In this paper, we focus on the synthesis problem of composite service; that is, for a given set of services and correctness constraint specified by CTL or CTL* formula, a composite service is automatically constructed which guarantees that the correctness is ensured. We prove that the synthesis problem for CTL and CTL* are complete for EXPTIME and 2EXPTIME, respectively. Moreover, for the case of synthesis failure, we discuss the problem of how to disable outputs of environment (i.e. users or services) reasonably to make synthesis successful, which are also proved complete for EXPTIME and 2EXPTIME for CTL and CTL*, respectively.     

乏燃料运输罐体旋转凹槽开裂原因分析

某乏燃料运输容器壳体的旋转凹槽在制造过程中发生开裂,为了确定失效原因,防止此类失效事件再次发生,实验对该旋转凹槽的化学成分、力学性能、金相组织和断口形貌进行了分析,确定了断裂原因。结果表明,旋转凹槽的失效模式为氢致延迟开裂,材料中H含量偏高和材料脆化是导致旋转凹槽发生氢致开裂的主要原因。     

Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes

Understanding and modulating the interaction between various reactive molecules and oxygen carriers are the key issue to achieve process intensification of chemical looping technology. C1 chemical molecules play an important role in many reactions involved with chemical looping processes. However, up to now, there is still a lack of systematic and in-depth understanding of the adsorption mechanism of C1 molecules on the surface of oxygen carriers (OCs). In this work, the intrinsic interaction between a series of C1 molecules composed of CH₄, CO, CO₂, CH₃OH, HCHO and HCOOH and surface of NiO OCs in the chemical looping process have been studied using density functional theory calculations. Various adsorption configurations of C1 molecules and also different adsorption sites of NiO have been considered. The structural features of stable configuration of C1 molecules on the surface of NiO OCs have been obtained. Further, the interacted sites, types and strengths of C1 molecules on the surface of NiO have been directly pictured by the independent gradient model methods. Also, the nature of the interaction between C1 molecule and NiO surface has been investigated with the aid of energy decomposition analysis from a quantitative view.     

基于轮廓波变换的织物疵点图像消噪新方法

为了实现织物疵点图像的有效消噪,使其更有利于特征提取和疵点检测,提出了基于轮廓波变换的织物疵点图像消噪新方法。综合考虑轮廓波方向子带能量的大小与织物疵点图像轮廓细节之间的关系,对Donoho多尺度分解阈值进行修正,改进了Donoho多尺度分解阈值对图像细节"过扼杀"的缺点。实验结果表明,对织物疵点图像进行基于轮廓波变换改进阈值消噪时,该方法更好地保留了织物疵点图像的轮廓细节,峰值信噪比显著提高。采用改进的轮廓波Donoho多尺度分解阈值消噪后的图像,可以更好地应用于织物疵点图像的特征提取和疵点识别。