3-卤代吲唑水助质子转移反应机理的理论研究(英文)

在密度泛函B3LYP/6-311G**理论水平上,对气相和水相中3-卤代吲唑瓦变异构体进行几何构型伞自由度优化,获得它们在气相和水相中的几何结构和电子结构,PCM反应场溶剂模型用于水相计算.结果显示在气相和水相中,3.卤代吲唑的N1-H形式比N2-H形式稳定.探讨了不同的3-取代基团和溶剂化效应对互变异构体的几何结构,能量,电荷分布以及互变异构反应活化能的影响等.进一步研究了3-卤代吲唑水催化质子迁移的反应机理,提出了平面五元环的过渡态结构.     

一种三维刚架—桁架静力分析有限元程序

介绍了三维刚架计算原理以及作者所编制的一种应用于ＰＣ微机的有限元程序．本程序用＂ＦＯＲＴＲＡＮ＂语言编写,采用半动态一维存储．引入了单元整体形函数矩阵,简化了单元非结点载荷与结点载荷的转换过程．可用于计算三维及二维刚架或桁架在多种载荷条件下的位移及杆端内力并可绘出结构的有限元模型、支承、受载及变形状况．通过一系列算例验证了程序的正确性．     

聚焦部分相干平顶涡旋光束对瑞利粒子的捕获

基于广义惠更斯-菲涅尔原理和瑞利散射理论,推导了聚焦部分相干平顶涡旋(partially coherent flat-topped vortex, PCFTV)光束作用在瑞利微粒上辐射力的表达式,主要研究聚焦PCFTV光束对不同折射率的两种粒子的捕获情况。研究结果表明,聚焦PCFTV光束可以在焦点处捕获高折射率和低折射率的粒子。随着光束阶数的增大以及相关长度的减小,光束对微粒的捕获能力增强。所得结果对PCFTV光束应用于光学操控具有一定的意义。     

平台级实体虚拟兵力仿真及应用研究

为构建虚拟兵力模型体系及其仿真系统,开展对抗式模拟训练与推演,对面向平台级实体虚拟兵力仿真及应用相关技术进行了研究。对计算机生成兵力系统与仿真平台、平台级实体虚拟兵力模型建模方法进行了梳理。对构建基于云仿真的虚兵服务系统相关技术路线、混合式仿真系统形态下兵力成体系仿真中的分布交互技术进行了总结,提出了基于混合体系结构的孪生战场环境仿真架构。最后对该领域存在的问题进行了归纳,为构建虚拟兵力模型体系以及虚拟兵力仿真系统提供方向和指引。     

Influence of cryogenic coolant on turning performance characteristics: A comparison with wet machining

Machining of 17-4 Precipitation Hardenable Stainless Steel (PH SS) is one of the difficult tasks because of its high cutting temperatures. Conventional cutting fluids are used to overcome the high cutting temperatures, but these are not acceptable from the health and environmental sustainable points of view. Cryogenic cooling is one of the potential techniques to overcome such problems. In the current work, comparison is made of cryogenic turning results, such as tool flank wear, cutting forces (feed force, main cutting force), cutting temperature, chip morphology and surface integrity characteristics with wet machining during machining of heat-treated 17-4 PH SS. The result showed that in cryogenic machining, a maximum of 53%, 78%, 35% and 16% reductions was observed in tool flank wear, cutting temperature, surface roughness and cutting force, respectively, when compared with wet machining. It was also evident from the experimental results that cryogenic machining significantly improved the machining performance and product quality even at high feed rates.     

On computational homogenization of microscale crack propagation

The effective response of microstructures undergoing crack propagation is studied by homogenizing the response of statistical volume elements (SVEs). Because conventional boundary conditions (Dirichlet, Neumann and strong periodic) all are inaccurate when cracks intersect the SVE boundary, we herein use first order homogenization to compare the performance of these boundary conditions during the initial stage of crack propagation in the microstructure, prior to macroscopic localization. Using weakly periodic boundary conditions that lead to a mixed formulation with displacements and boundary tractions as unknowns, we can adapt the traction approximation to the problem at hand to obtain better convergence with increasing SVE size. In particular, we show that a piecewise constant traction approximation, which has previously been shown to be efficient for stationary cracks, is more efficient than the conventional boundary conditions in terms of convergence also when crack propagation occurs on the microscale. The performance of the method is demonstrated by examples involving grain boundary crack propagation modelled by conventional cohesive interface elements as well as crack propagation modelled by means of the extended finite element method in combination with the concept of material forces. © 2016 The Authors. International Journal for Numerical Methods in Engineering Published by John Wiley & Sons Ltd.     

Improvement of lubrication and cooling in grinding

The presence of air boundary layer around a grinding wheel impedes the proper entry of cutting fluid into grinding zone and thereby lubrication and cooling are hampered. It leads to the thermal damage to the workpiece and rapid wheel wear. This experimental work is aimed at increasing the lubrication and cooling effects in grinding by a novel method of using scraper board. The experiments are conducted, using the scraper board, to find the critical region where the air pressure is zero. The coolant jet has then impinged into the grinding zone which is maintained within the critical region. The requirement of specific energy, surface texture, and mechanical properties of the ground surface are analyzed and compared with the traditional grinding and the grinding at various positions of scraper board. Results show that the grinding ratio improved by 35.6and 119%, surface roughness decreased by 36 and 54.2%, while the requirement of specific energy is reduced by 50.8 and 57.3% when scraper board is positioned at the critical distance in comparison to the 57.5° position and no scraper board, respectively. The results indicate that the introduction of fluid in the present method can improve the process efficiency and the product quality effectively.     

Cutting force and hole quality analysis in micro-drilling of CFRP

Micro-drilling in carbon fiber reinforced plastic (CFRP) composite material is challenging because this material machining is difficult due to anisotropic, abrasive and non-homogeneous properties and also downscaling of cutting process parameters affect the cutting forces and micro-drilled hole quality extensively. In this work, experimental results based statistical analysis is applied to investigate feed and cutting speed effect on cutting force components and hole quality. Analysis of variance based regression equation is used to predict cutting forces and hole quality and their trend are described by response surface methodology. Results show that roundness error and delamination factor have similar trends to those of radial forces and thrust force, respectively. Non-linear trends of cutting forces and hole quality errors are observed during downscaling of the micro-drill feed value. Optimization results show that cutting forces and hole quality errors are minimum at a feed value which is almost equal to the tool edge radius rather than at the lowest feed value. Therefore, the presented results clearly show the influences of size effects on cutting forces and hole quality parameters in micro-drilling of CFRP composite material.     

钢筋砼连续梁非线性有限元分析

用有限元法对使用荷载下的钢筋砼连续梁做了非线性全过程分析。建立了矩形单元模式,用增量法对连续梁进行非线性分析。编制了计算程序,并对两根连续梁做了对比计算,计算结果与相应的试验结果符合较好。