甲烷氧化偶联反应催化剂分子设计专家系统的建立

从建造专家系统的理论体系出发，结合我们以前在计算机辅助催化剂分子方面所做的工作，从总体上确立了基于甲烷氧化偶联（ＯＣＭ）这一目前国际上极为关注的催化氧化反应的催化剂级分分子设计专家系统的基本结构框架，对本系统的任务功能，体系结构与支持界面，数据库与知识规则库的建立，推理机构的设计等几个部分分别进行了论述。通过对ＯＣＭ反应的多相催化机理，催化剂组分活性因素。复合氧化物的有效基因功能以及表面活性位等领     

催化剂表面上分形杂质对CO氧化反应的影响

担载型金属类催化剂表面,在分子层面上往往有些杂质,也许来自使用中的反应物料.这些结构性杂质会影响催化剂的结构与性能,于是本文引入杂质分形结构的概念,通过Monte Carlo模型去分析和探讨担载型金属催化剂表面CO的催化氧化反应行为.模拟结果发现,催化剂活性中心的不均匀分布,在分形杂质所包围的小区域,O2在催化剂表面活性中心的吸附更加困难.特别是在杂质所占比例较大时,催化剂的活性点在空间被隔离开而形成许多孤立小岛,即使在CO分压较小时,催化剂表面的局部区域也会发生O和CO中毒.随着杂质比例的增加,导致催化剂表面的活性空位分布发生变化,大大减少了CO分子和O原子的接触机会,反应速率随之降低,催化剂活性中心的利用率也降低.     

车用尾气催化剂内部最高温度的计算模型

根据尾气组分、催化转换率及催化剂的入口进气温度等参数，本文建立了一种车用尾气催化剂内部最高温度的计算模型，可用以分析催化剂在实际使用中的热失效可能性，并为催化剂的设计参考依据。     

车用尾气催化剂催化特性的模拟

为研究车用尾气催化剂在实际使用中的工作性能,本文建立了用于模拟车用尾气催化剂的转化率－温度特性模型,以及空速对转化率影响的计算模型,利用上述模型可根据不同车辆行驶工况下催化剂的人口温度以及空速情况,计算出相应工况下的催化转化率,这样还可为催化剂的设计提供指导。此外,本文还讨论了所建模型的限制之外。     

硫化钼基加氢脱硫催化剂活性位的研究进展

硫化钼基催化剂是加氢脱硫过程的常用催化剂,其活性相结构与加氢脱硫性能的关系一直是催化加氢领域研究的热点问题,该问题对开发更高活性和选择性的催化剂具有十分重要的意义。本文综述了近年来加氢脱硫催化剂的表征和理论计算方面的研究进展,对MoS_2、CoMoS和NiMoS的具体微观结构进行了分析,并对可能的加氢脱硫活性位以及噻吩在活性位上加氢脱硫的反应路径进行了探讨。     

计算机在催化剂设计中的应用

计算机辅助催化剂设计方法可以分为三类，即数学模型法，专家系统法和混合法。数学模型法提供的信息确定，有助于推动催化理论的发展，专家系统法继承专家的经验，有助于以后的催化剂设计，混合法结合数学模型和专家系统法的特点，是辅助催化剂设计最有效的手段。     

茂金属聚乙烯催化剂结构与活性关系的分子模拟研究

利用分子模拟技术对一系列茂金属聚乙烯催化剂的结构进行了优化，计算了乙烯插入过程中不同中间态产物的能量，考察了中间态产物的构象能与茂金属聚乙烯催化剂活性之间的关系。发现两种中间态产物构象能的差与活性之间有着很好的对应关系。这一规律可帮助优化茂金属聚乙烯催化剂的结构，理性开发性能更加优良的茂金属聚乙烯催化剂。     

后过渡金属催化剂的分子模拟研究

应用量子化学计算程序ADF考察含有不同有机配体的过渡金属镍配合物对催化乙烯聚合反应的作用，对由于取代基不同造成催化活性不同的相关机理进行验证计算；应用分子动力学计算程序考察催化剂失活难易程度，应用量子化学计算程序ADF考察聚合分子双键位置及支化度的变化情况，计算结果表明当吡叮环配体中有甲基取代时，反应活性降低。当苯环上1，3，5位出现甲基取代时；反应不易发生。当配体上有较强的给电子基团取代时，反应活性增强。     

Bronsted酸性双核离子液体催化大豆油合成生物柴油（英文）

合成一系列Bronsted酸性双核离子液体,采用~1H NMR、IR与TG/DTG等方法进行了表征分析,并研究了其在大豆油和甲醇酯交换合成生物柴油中的催化性能。结果表明,离子液体催化剂的酸强度与其催化活性正相关,其中[TMHDABS][HSO_4]催化剂的活性最高,催化合成生物柴油的收率达92%,该催化剂连续使用5次依然具有较高的催化活性。     

催化剂分子设计专家系统ESMDC及其在甲烷氧化偶联催化剂设计中的应用

本文介绍了我们完成的催化剂分子设计专家系统ＥＳＭＤＣ的体系结构、性质数据库和知识规则库及其功能等程序设计特点，并介绍了这一专家系统在甲烷氧化偶联催化剂组分设计中的应用．     

Exploring the P2 and P3 ligand binding features for hepatitis C virus NS3 protease using some 3D QSAR techniques

Several three-dimensional quantitative structure-activity relationship (3D-QSAR) models have been constructed using the comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and catalyst pharmacophore feature building programs for a series of 26 truncated ketoacid inhibitors designed particularly for exploring the P2 and P3 binding pockets of HCV NS3 protease. The structures of these inhibitors were built from a structure template extracted from the crystal structure of HCV NS3 protease. The structures were aligned through docking each inhibitor into the NS3 active site using program GOLD. The best CoMSIA model was identified from the stepwise analysis results and the corresponding pharmacophore features derived were used for constructing a pharmacophore hypothesis by the catalyst program. Pharmacophore features obtained by CoMFA and CoMSIA are found to be in accord with each other and are both mapped onto the molecular 5K surface of NS3 active site. These pharmacophore features were also compared with those obtained by the catalyst program and mapped onto the same NS3 molecular surface. The pharmacophore building process was also performed for 20 boronic acid based NS3 inhibitors characterized by a long hydrophobic side chain attached at position P2. This latter pharmacophore hypothesis built by the catalyst program was also mapped onto the molecular surface of NS3 active site to define a second hydrophobic feature at position P2. The possibility of using the pharmacophore features mapped P2 and P3 binding pocket to design more potent depeptidized NS3 inhibitors was discussed.     

Model-sensitive sequential optimal designs

The increasing number of experimenters using computer-generated experimental designs creates an increasing need to have design procedures that are less sensitive to model misspecification. To address this problem, the notion of empirical models that have both important and potential terms is used. A two-stage design strategy for planning experiments in the face of model uncertainty is proposed. The advantage of this procedure resides in the rearrangement of active potential terms at the end of the first stage using marginal posterior probabilities of different candidate models. The two-stage procedure has better estimation efficiency than its one-stage alternatives available from the literature.     

催化剂立式活化炉微机模糊测控系统的设计

本文介绍了催化剂立式活化炉微机模糊测控系统的设计，该系统采用ＤＣＳ结构。     

在线考试系统中的考试计划流程设计

概述了基于ASP技术设计的在线考试系统，分析了在线考试系统中的考试计划流程模块。将考试计划流程设计分为考试计划制定流程、考试计划查询流程、考生考试科目的选择3个主要模块并进行了相应的分析与设计。     

A novel design approach for switched LPV controllers

A novel design procedure for switched linear parameter-varying (LPV) controller is proposed. The new procedure, based on the Youla parameterisation ideas, decomposes the controller design into two steps. One focuses on ensuring global stability and the other on fulfilling the local performance specifications. This scheme allows the design of each local controller independently of each other, which may achieve higher performance without compromising the global stability and also simplifies the synthesis and the implementation of the local controllers. Any standard LPV synthesis procedure can be used to design these controllers. On the other hand, the stability during switching is ensured with convex constraints and no restrictions are imposed on the switching among controllers. The use of the proposed procedure is illustrated with an active magnetic bearing example.     

Accurate prediction of the bound conformation of galanthamine in the active site of Torpedo californica acetylcholinesterase using molecular docking.

The alkaloid (-)-galanthamine is known to produce significant improvement of cognitive performances in patients with the Alzheimer's disease. Its mechanism of action involves competitive and reversible inhibition of acetylcholinesterase (AChE). Herein, we correctly predict the orientation and conformation of the galanthamine molecule in the active site of AChE from Torpedo californica (TcAChE) using a combination of rigid docking and flexible geometry optimization with a molecular mechanics force field. The quality of the predicted model is remarkable, as indicated by the value of the RMS deviation of approximately 0.5A when compared with the crystal structure of the TcAChE-galanthamine complex. A molecular model of the complex between TcAChE and a galanthamine derivative, SPH1107, with a long chain substituent on the nitrogen has been generated as well. The side chain of this ligand is predicted to extend along the enzyme active site gorge from the anionic subsite, at the bottom, to the peripheral anionic site, at the top. The docking procedure described in this paper can be applied to produce models of ligand-receptor complexes for AChE and other macromolecular targets of drug design.     

一种主动测量工具开发包

主动测量是进行网络测量常用的方法,大部分主动测量工具的实现过程可分为数据包发送、接收与处理三个部分.本文从这三个方面对现有主动测量方法进行研究和总结,归纳了主动测量的通用过程,以libnet和winpcap库为基础,设计一种可快速实现多种主动测量工具的开发包,将主动测量过程中所需各种操作进行封装,提供统一的编程接口,使主动测量工具的实现变得简单.实验结果表明,主动测量工具开发包能实现多种主动测量工具功能,并且,相比于现有工具,大大减少了实现代码量,提高了实现效率.     

Harmonic-loaded microwave power amplifiers: Nonlinear design procedure

A nonlinear design procedure for microwave power amplifiers is presented. The methodology makes use of a complete nonlinear model for the active device and an exact nonlinear analysis method. Suitable harmonic loading conditions for efficient power performance are imposed simultaneously and consistently with the analysis. The procedure is much faster than conventional repeated nonlinear analyses. © 1995 John Wiley & Sons, Inc.