Spatially restricted Double Z-Simplified Box Orbital basis sets: Optimization and comparison with some standard basis sets

As part of previous studies, we introduced a new type of basis function named Simplified Box Orbitals (SBOs) that belong to a class of spatially restricted functions which allow the zero differential overlap (ZDO) approximation to be applied with complete accuracy. The original SBOs and their Gaussian expansions SBO-3G form a minimal basis set, which was compared to the standard Slater-type orbital basis set (STO-3G). In the present paper, we have developed the SBO basis functions at double-zeta (DZ) level, and we have assessed the option of expanding the SBO-DZ as a combination of Gaussian functions. Finally, we have determined the quality of the new basis set by comparing the molecular properties calculated with SBO-nG with those achieved with some standard basis sets.     

简支及悬臂箱梁在角隅轴向荷载作用下的翼板纵向应力

基于能量变分原理，拟定轴向荷载作用下箱梁的纵向位移函数，得到关于翼板剪切变形引起的位移差函数的基本微分方程，继而推导出箱梁翼板纵向应力表达式，并首次得出角隅轴向荷载作用下翼板出现应力不均匀分布的荷载及边界条件。通过对一模型箱梁进行计算，并与通用有限元软件ANSYS壳单元计算结果进行比较，验证了该方法和所推导公式的正确性。研究结果表明，当作用于简支箱梁截面角隅处的轴向荷载（合力无偏心）为集中或分布荷载时，翼板不产生纵向应力不均匀现象；当作用于悬臂箱梁截面角隅处的轴向荷载（合力无偏心）为集中荷载时，翼板不产生纵向应力不均匀现象，而当荷载轴向分布时，翼板将产生纵向应力不均匀现象。实际工程中，横力弯曲使悬臂箱梁产生剪力滞效应，这种效应会与轴向分布荷载产生的效应叠加，设计时对此应予以充分考虑。     

CBS还原合成手性1-苯乙醇实验设计*

将学科热点之一催化不对称合成策略引入实验教学中,通过CBS还原制备手性醇。实验以苯乙酮为原料,还原得到粗产物手性1-苯乙醇,经制备色谱仪分离提纯,气相色谱和自动旋光仪表征产物的光学性质。实验为综合型有机化学实验,通过此实验,学生在掌握手性醇合成原理与方法的同时,进一步学习手套箱、气相色谱、制备色谱仪、自动旋光仪等新技术,以提升学生综合科研素质。     

Challenges in the Highly Selective [3 + 1]-Cycloaddition of an Enoldiazoacetamide to Form a Donor–Acceptor Cis-Cyclobutenecarboxamide

A substituted donor–acceptor cyclobutenecarboxamide is synthesized with modest enantiocontrol through a chiral copper(I) complex catalyzed [3 + 1]-cycloaddition reaction of α-acyl diphenylsulfur ylides with 3-siloxy-2-diazo-3-butenamides. With a methyl substituent on the 4-position of the 3-butenamide, the cis-vicinal-3,4-disubstituted cyclobutenecarboxamide is formed with >20:1 diastereocontrol. Donor-acceptor 3-methyl-2-siloxycyclopropenecarboxamide is rapidly formed from the reactant enoldiazoamide and undergoes catalytic ring opening to give only the Z-γ-substituted metallo-enolcarbene. Elimination from 3-siloxy-2-diazo-3-pentenamide to form the conjugated 3-siloxy-2,4-pentadienamide is competitive but minimized at low temperature.     

Mechanical behaviour of the upper layers of a sandy loam soil under shear loading

The mechanical behaviour of the upper layers of a sandy loam soil was studied under standard triaxial compression and direct shear box tests. Variations of soil material properties were investigated at four different initial dry bulk densities of 1410, 1520, 1610 and 1670 kg/m³. Soil deformation and volume change under the triaxial compression loading were also studied at these bulk densities. Results from the two tests showed increases in the soil mechanical properties with the initial dry bulk density. The internal friction angle values measured with the triaxial compression apparatus exceeded those measured with the direct shear box. In contrast, the soil cohesion values measured with the direct shear box exceeded those measured with the triaxial compression apparatus. Under the triaxial compression test, the loose soil samples underwent contraction and volume reduction, whereas the dense samples swelled and failure cracks appeared clearly at various planes. The soil contraction for the former case characterizes the occurrence of soil compaction, whereas the cracks propagation and volume increase in the latter case characterizes the breaking up and loosening of soil during tillage operations. For the loose and moderately compacted states, the engineering Poisson's ratio increased with the axial strain until loading was completed. It also increased at the compacted and very compacted states until reaching given loading stages, after which its value started to decrease. This shifting in the engineering Poisson's ratio during loading may provide another identification of the moment of soil failure occurrence, in addition to that of the maximum shear stress.     

基于kinect和unity的虚拟手抓取碰撞检测算法

针对目前碰撞检测算法效率低精度差的问题,提出了一种改进的层次方向包围盒（OBB）算法。首先通过位置关系判断虚拟手是否在物体包围球的邻近区域,然后用OBB和八叉树算法进行详细的碰撞检测,最后利用离散点到虚拟手简化面的矢量计算法实现精确的碰撞检测。实验结果表明,随着三维物体基元数目的增多,这种由粗略到精确递进的检测方式极大的提高了碰撞检测的效率和精度,具有可行性。该算法适用于任何复杂场景中刚体结构模型的碰撞检测,在运行时候不存在滞后情况,显示流畅,而且碰撞检测精度高,完全能够满足虚拟环境实时性和精确性的要求。     

变截面双帽箱型横截面点焊薄壁构件的扭转问题

提出沿构件长度方向截面尺寸发生缓慢变化时双帽箱型横截面点焊薄壁构件扭转特性的分析方法,并利用此方法讨论了变截面等焊点间隔构件和变截面非等焊点间隔构件的翘曲扭转问题并得到如下结论:①变截面构件长度越长,扭转刚度越小,其刚度下降率与等截面构件几乎相等;②采用变截面构件,不仅保持一定刚度,还可以减少焊点数目,降低焊接成本;③若右半部分的焊点间隔p2对左半部分的焊点间隔p1的变化范围小于25%,则其传递剪力变化不大。仿真结果与实验值以及利用cosmos/m而得到的数值解相比较吻合得较好,完全满足工程精度要求。此研究为解决实际车体结构的设计问题,具有有益的参考价值。     

Resonance Vibrations and Dissipative Heating of Thin-Walled Laminated Elements Made of Physically Nonlinear Materials

The dynamic thermomechanical problem for thin-walled laminated elements is formulated based on the geometrically linear theory and Kirchhoff–Love hypotheses. A simplified model of vibrations and dissipative heating of structurally inhomogeneous inelastic bodies under harmonic loading is used. The mechanical properties of materials are described using strain-dependent complex moduli. A nonstationary vibration-heating problem is solved. The dissipative function, derived from the stationary solution, is used to specify internal heat sources. The amplitude–frequency characteristics and spatial distributions of the main field variables are studied for a sandwich beam subjected to forced vibrations     

考虑畸变影响的箱梁横向弯矩计算方法

为研究偏心垂向荷载作用下梯形截面单室箱梁的横向弯矩,对框架分析法计算箱梁横向弯矩的方程进行优化,并在刚性支承法的基础上提出一种更加简单的横向弯矩计算方法;与框架分析法不同,横向弯矩可采用能量变分法求解,建立以箱梁顶板剪力差为未知量的四阶控制微分方程,采用比拟的弹性地基梁解法解出剪力差,得出梯形截面单室箱梁横向弯矩的能量变分法解。对几种箱梁横向弯矩计算方法用两个算例进行验证,结果表明,能量变分法解将箱梁底板上的弯矩误差绝对值由15.41%降到了9.68%;本文方法得出的横向弯矩结果和有限元结果吻合较好,弯矩误差绝对值最大不超过6.01%;本文方法和能量变分法可有效降低箱梁底板上的弯矩误差,计算精度得到提高。     

盒形结构在碰撞下的能量吸收能力

用盒形结构保护产品是最常见的包装方式之一。本文对盒形结构在碰撞载何作用下的大挠度变形模式和能量吸收能力进行了实验研究;在同时考虑弯曲和膜力消耗塑性功的基础上,用能量平衡法给出了一个近似理论分析。理论与实验结果基本一致,可望用于盒形结构的耐撞性设计。