胰岛素分子主链构象的CNDO／2计算和比较

对蛋白质分子进行量子化学计算常采用如下方法:以肽基和残基侧链为基本计算单元,使对蛋白质分子的计算分解成各次单元的计算(图10)。计算时往往根据构象图选择代表点以减少工作量。例如,计算木瓜蛋白酶时,根据其构象图,212个肽基被分为10组,每组中选取1个代表点进行计算。用同样的方法处理残基侧链的计算。但该方法     

中小功率CO2激光的厚板切割技术

分析了激光厚板切割技术的能量平衡和技术难点,具体介绍了几种厚板切割新技术,包括预热法、散焦法、激光锯切法、双聚焦法.并从工艺角度分析了几种切割技术的优缺点.     

Cutting-plane proofs in polynomial space

Following Chvátal, cutting planes may be viewed as a proof system for establishing that a given system of linear inequalities has no integral solution. We show that such proofs may be carried out in polynomial workspace.Research supported by Sonderforschungsbereich 303 (DFG), Institut für Operations Research, Universität Bonn, FR Germany and by NSF grant ECS-8611841.     

遗传算法优化设计在切削加工中的应用

优化设计是现代设计方法的重要组成部分,遗传算法是优化设计方法之一.根据薄壁铝合金件的加工变形量的经验公式,通过有限元分析软件Ansys 10.0对其变形量进行仿真,得出零件在不同加工参数下的变形量;再由优化设计中的遗传算法,用MATLAB7.0工具箱中的程序编程,得出在最小变形量时所需的加工参数和夹紧力,其对产品的生产加工有着现实的指导意义.     

基于桥域理论的Cu单晶纳米切削跨尺度仿真研究

桥域方法是一种典型的跨尺度仿真研究方法.基于桥域理论,本文分析了原子和连续介质耦合区域的处理问题,即在耦合区采用不同的权重计算系统的能量,通过Lagrange乘子法对原子和连续介质位移进行约束.采用桥域方法,建立了单晶Cu米纳切削的跨尺度仿真模型,获得了单晶Cu纳米切削的材料变形机理.同时,研究了不同切削速度对纳米切削过程和原子受力分布的影响,仿真结果表明:随着切削速度的提高,切削区原子所受的力值增大,切屑变形系数减小,已加工表面变质层厚度增加.本文基于桥域理论,实现了Cu单晶纳米切削跨尺度的建模和仿真, 关键词： 桥域法 纳米切削 单晶Cu 切削速度     

基于PLC控制的大型金相试样切割机的研制

对于社会而言,材料永远在一个被人忽视的角落,但却发挥着非常重要的作用。就目前的发展而言,我国在金相方面的掌握还不是特别的透彻,相对于国际来说,现今的工作主要是基于PLC控制的大型金相试样切割机的研制。这个研究分为两个方面,一个是要在PLC控制的基础上,这是一个硬性的规定。另一个就是要进行试样切割机的研制,金相试样切割机能够较好的分析金相,同时帮助这种材料有效的被应用到不同的领域当中。     

Alternative configurations for cutting machines in a tube cutting mill

In a steel tube mill where an endless stream of steel tube is supplied from a manufacturing facility, trim waste is never made regardless of cutting patterns used and the standard cutting stock problem seems meaningless. Therefore, the continuous stock cutting problem with setup is introduced to minimize the sum of cutting time and pattern changing time to meet the given demand. We propose a new configuration of cutting machines to achieve higher production efficiency, namely the open-ended configuration as opposed to the traditional closed-ended configuration, thereby two variants of the problem are defined. We propose linear formulations for both problems using binary expansion of the number of pieces of different types in a pattern. Furthermore, we define the time for pattern change as a linear function of the number of knives used in the pattern to be more realistic. Computational studies suggest that the open-ended cutting machine may improve the production time by up to 44% and that our linear formulations are more efficient than the existing ones.     

On Global Optimality Conditions and Cutting Plane Algorithms

We discuss global optimality conditions and cutting plane algorithms for DC optimization. The discussion is motivated by certain incorrect results that have appeared recently in the literature on these topics. Incidentally, we investigate the relation of the Tikhonov reciprocity theorem to the optimality conditions for general nonconvex global optimization problems and show how the outer-approximation scheme developed earlier for DC programming can be used to solve a wider class of problems.     

受模糊干扰的再生型颤振的模糊稳定性分析

首次在机床切削颤振分析中考虑了模糊不确定性因素的影响，利用模糊数学分析方法详细论述了受模糊干扰的再生型颤振的模糊稳定性分析问题，给出了模糊稳定性极限切削宽度集合的可能性分布及其置信区间表达式，最后依据所提出的理论分析方法，经计算编程绘制了模糊稳定性图。     

The use of online heart‐cutting high‐performance liquid chromatography coupled with linear ion trap mass spectrometry in the identification of impurities in vidarabine monophosphate

It is difficult to identify unknown impurities in nucleotide analogues by mass spectrometry because mass‐spectrometry‐incompatible mobile phases need to be used to separate the major ingredient from impurities. In this study, vidarabine monophosphate was selected, and unknown impurities were identified by online heart‐cutting two‐dimensional high‐performance liquid chromatography and linear ion trap mass spectrometry. The one‐dimensional reversed‐phase column was filled with a mobile phase containing nonvolatile salt. In two‐dimensional high‐performance liquid chromatography, we used an Acclaim Q1 column with volatile salt, and the detection wavelength was 260 nm. The mass spectrum was scanned in positive‐ and negative‐ion mode. The online heart‐cutting and online demineralization technique ensured that the mobile phase was compatible with mass spectrometry; seven impurities were identified by MS² and MS³ fragments. The mass fragmentation patterns of these impurities were investigated. The two isomers were semiprepared and complemented by nuclear magnetic resonance. The results were further compared with those of normal‐phase high‐performance liquid chromatography with mass spectrometry. The online heart‐cutting two‐dimensional high‐performance liquid chromatography with mass spectrometry was superior in identifying more impurities. The method solves the problem of incompatibility between the mobile phase and mass spectrometry, so it is suitable for identifying unknown impurities. This method may also be used for investigating impurities in other nucleotide analogues.