QuickFF: A program for a quick and easy derivation of force fields for metal‐organic frameworks from ab initio input

QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. Apart from its general applicability, the program has been designed to generate force fields for metal‐organic frameworks in an automated fashion. The force field parameters for the covalent interaction are derived from ab initio data. The mathematical expression of the covalent energy is kept simple to ensure robustness and to avoid fitting deficiencies as much as possible. The user needs to produce an equilibrium structure and a Hessian matrix for one or more building units. Afterward, a force field is generated for the system using a three‐step method implemented in QuickFF. The first two steps of the methodology are designed to minimize correlations among the force field parameters. In the last step, the parameters are refined by imposing the force field parameters to reproduce the ab initio Hessian matrix in Cartesian coordinate space as accurate as possible. The method is applied on a set of 1000 organic molecules to show the easiness of the software protocol. To illustrate its application to metal‐organic frameworks (MOFs), QuickFF is used to determine force fields for MIL‐53(Al) and MOF‐5. For both materials, accurate force fields were already generated in literature but they requested a lot of manual interventions. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result, accurate force fields are generated with minimal effort. © 2015 Wiley Periodicals, Inc.     

气-固流化床反应器内双流体力学模型及其验证 Ⅱ.单组分两维射流床内流场特性分析

由以质量、动量和能量三大守恒定律为基础的湍流两相流理论出发,建立了描述气固流化床内两相流动的数学模型;在微型计算机上编写了相应的数值计算和图形处理程序;为了验证模型的可靠性,本文着手模拟与分析了单组分颗粒体系两维射流流化床内气、固相速度场、空隙度和压力场随时间、空间变化规律;得到了与前人实验结果相吻合的结论。     

A flexible framework for Group Decision Support: WINGDSS version 3.0

A flexible framework for Group Decision Support on PCs in Microsoft Windows environment is presented. WINGDSS does not replace human judgment but highly supports the entire process of decision making, from problem structuring to post-decision analysis. The latest version of WINGDSS is a modular, open system with a dynamical connection to relational databases, an interpreter for defining problem specific evaluation procedures, a lot of interactive features from setting up the tree of criteria until the sensitivity analysis on individual/group ranking. By providing tools for recursively redefining the decision problem, WINGDSS helps the decision makers in achieving a result satisfactory to the whole group.Research supported in part by the Hungarian Foundation for Scientific Research, Grant No. 2568 and by the Hungarian National Committee for Technical Research and Development, Grant No. 93-97-67-0553.     

On the state of strength‐three covering arrays

A covering array of size N, strength t, degree k, and order υ is a k × N array on υ symbols in which every t × N subarray contains every possible t × 1 column at least once. We present explicit constructions, constructive upper bounds on the size of various covering arrays, and compare our results with those of a commercial product. Applications of covering arrays include software testing, drug screening, and data compression. © 2002 Wiley Periodicals, Inc. J Combin Designs 10: 217–238, 2002; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/jcd.10002     

用半波带法讨论单缝夫琅和费衍射的课件演示与制作

根据半波带法的思路，介绍了利用计算机课件演示对单缝夫琅和费衍射的条纹光强与衍射角之间的关系，以便有效地化解教学难点，帮助学生对该知识点形成清晰的认识和深化理解，同时对课件制作要点作了简要说明。     

软件再生系统解的渐近稳定性分析

用补充变量的方法建立了各状态之间转移概率服从一般分布的软件再生系统的数学模型 .并用泛函分析中的 C0 半群理论对系统算子的谱点分布情况作了研究 ,证明了系统算子的谱点均位于复平面左半平面且在虚轴上除 0点外均为系统算子的正则点 ,作为线性算子半群稳定性的一个直接结果 ,得出了软件再生系统解的渐近稳定性     

Three Dimension Simulation of Millimeter Wave Double Staggered Coupled Cavity Structure

After analyzed the cavity field mean method theory resolution, the software simulation method to obtain the resonance frequency, Q value and RF dispersion by MAFIA and ANSYS software is discussed for the double staggered coupled cavity Millitron structure in the millimeter-wave TWT. The resonance frequency and Q value of the single cavity is obtained and is consistent with two kind of the simulation software. Their average error is about 0.6%. The two kind of the simulation result is consistent to the design precise. The simulation method saves on the cost and time in the experiment, improve the data precise and work efficiency. The trend of the dispersion simulation result is consistent with the cavity field mean method theory result. The high end of the theory result is great contrast to that of MAFIA result. It shows that the theory adopt some hypothetical conditions, But the theory result has some instructional signification in initialization design of the novel slow wave structure.     

液体火箭发动机健康诊断系统设计与实现

设计和实现了液体火箭发动机健康诊断系统,基于两种现役液体火箭发动机3种类型的20余次地面热试车数据,提取了200个特征参数,初步确定了针对不同健康状态的权重向量,建立了基于案例和基于规则的综合诊断,生成健康诊断报告.系统现已投入某型液体火箭发动机的科研与生产,为火箭发动机的校准试车后不分解交付提供依据.     

植物生理信息采集处理系统研究

以虚拟仪器理论为基础研制的植物生理信息采集处理系统．应用了传感器技术、自动测量技术、微计算机软硬件技术及数据的数学处理方法．植物生理信息采集处理系统由传感器、信号调理电路、数据采集卡、通用计算机和数据采集软件、数据处理软件构成，实现了植物生理信息多通道数据的实时自动采集和处理功能．系统具有测量集成、植株活体无损测量、信息数字化、全自动记录、用数据库管理数据等特点．