Full Non-rigid Group of Sponge and Pina

The non-rigid molecule group theory (NRG) in which the dynamical symmetry operations are defined as physical operations is a new field in chemistry. Smeyers and Villa computed the r-NRG of the triple equivalent methyl rotation in pyramidal trimethylamine with inversion and proved that the r-NRG of this molecule is a group of order 648, containing a subgroup of order 324 without inversions (see J. Math. Chem. 28(4) (2000) 377–388). In this work, a computational method is described, by means of which it is possible to calculate the symmetry group of molecules. We study the full non-rigid group (f-NRG) of Sponge and Pina molecules with C ₂ and C _i point groups, respectively. It proved that these are groups of order 162 and 13122 with 54 and 3240 conjugacy classes, respectively. The character tables of these groups are also computed.     

以Δpe 表示的一次加入标准法计算公式和数值表

本文提出一个以(10~(△pe)-1)~(-1)对△pe表示的离子选择电极一次加入标准法结果处理数值表。该表简单明了,不含电极斜率因素,适用于具有各种斜率的电极和不同价态离子的测定。     

可调移动重叠分离图法用于高效液相色谱多台阶梯度分离条件优化的研究

计算机辅助高效液相色谱（HPLC）分离条件优化可以低成本、快速地得到优化的分离条,因而已较为广泛地用于复杂样品的分离分析。基于移动重叠分离图方法,又发展了一种新型的多台阶梯度分离条件的优化方法可调移动重叠分离图法。该方法通过预测不同流动相条件下各组分的保留时间、峰宽和分离度,绘制出对于样品中各组分的重叠分离区域图。在对当前台阶流动相组成进行优化的同时,考虑其对后面一到两个台阶上流出组分保留的影响,实时地重新绘制对于后面台阶上流出组分的重叠分离区域图。通过观察当前台阶流动相条件对当前台阶和后面台阶上流出组分分离的影响,综合考虑样品中所有组分的分离情况,找到更接近全局最优的分离条件。通过扫描的方法对优化得到的分离条件进行微调,能够进一步提高分离效果。采用文献数据对可调移动重叠分离图法的应用加以说明,在二元流动相体系下,证明了该方法在HPLC方法建立方面的优越性。     

Topological Space of the Chemical Elements and its Properties

We carried out a mathematical study of 72 chemical elements taking advantage of the chemotopological method. We selected 128 properties to define the elements (physico-chemical, geochemical and chemical properties). Then, we looked for correlated properties and we reduced the number of them to 90. In this way we defined each element as a 90-tuple. Afterwards, we applied principal component analysis and cluster analysis (4 similarity functions and 5 grouping methodologies). Then, we calculated a consensus tree for the 20 dendrograms generated by the CA. Afterwards, we extracted the similarity relationships from the consensus tree and built up a basis for a topology on the set of chemical elements. Finally, we calculated some topological properties (closures, derived sets, boundaries, interiors and exteriors) of several subsets of chemical elements. We found that alkali metals, alkaline earth metals and noble gases appear not related to the rest of the elements. Also, we found that the boundary of non-metals are the semimetals with a stair-shape on the periodic table     

Optimizing control of simulated moving beds--linear isotherm

A new optimization based adaptive control strategy for simulated moving beds (SMBs) is proposed. A linearized reduced order model, which accounts for the periodic nature of the SMB process, is used for online optimization and control. The manipulated variables are the four inlet flow rates, the outputs are the raffinate and extract concentrations. Concentration measurements at the raffinate and extract outlets are used as the feedback information. The state estimate from the periodic Kalman filter is used for the prediction of the outlet concentrations over a chosen horizon. Predicted outlet concentrations are the basis for the calculation of the optimal input adjustments, which maximize the productivity and minimize the desorbent consumption subject to constraints on product purities. The realization of this concept is discussed and the implementation on a virtual eight column SMB platform is assessed, in the case of binary linear systems. For a whole series of typical plant disturbances it is shown that the proposed approach is effective in minimizing off-spec products and in achieving optimal SMB operation, also in the case where there are significant model uncertainties.     

Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach

The graphical unitary group approach has been applied in an efficient implementation of a general multireference configuration interaction (MRCI) method for use with small active molecular orbital spaces in a semiempirical framework. Gradients can be computed analytically for molecular orbitals from a closed-shell or a half-electron open-shell Hartree-Fock calculation. CPU times for single point energy and gradient calculations are reported. The code allows MRCI geometry optimizations of large molecules, as illustrated for the singlet ground state and the four lowest triplet states of fullerene C(76).     

DSP最小应用系统的设计

介绍了基于DSP(数字信号处理)的最小应用系统的整体设计过程。系统采用TMS320VC5402作为主控芯片;ADC0809完成数据的采样及A/D转换,通过TMS320VC5402处理后,由DAC0832完成D/A转换并输出;外部存储器采用通用EPROM,TMS320VC5402采用8位并行EPROM引导方式;并加入了标准的14针JTAG接口,便于系统的调试与仿真。     

An ALE finite element method for a coupled Stefan problem and Navier–Stokes equations with free capillary surface

In this article, an ALE finite element method to simulate the partial melting of a workpiece of metal is presented. The model includes the heat transport in both the solid and liquid part, fluid flow in the liquid phase by the Navier–Stokes equations, tracking of the melt interface solid/liquid by the Stefan condition, treatment of the capillary boundary accounting for surface tension effects and a radiative boundary condition. We show that an accurate treatment of the moving boundaries is crucial to resolve their respective influences on the flow field and thus on the overall energy transport correctly. This is achieved by a mesh‐moving method, which explicitly tracks the phase boundary and makes it possible to use a sharp interface model without singularities in the boundary conditions at the triple junction. A numerical example describing the welding of a thin‐steel wire end by a laser, where all aforementioned effects have to be taken into account, proves the effectiveness of the approach.Copyright © 2012 John Wiley & Sons, Ltd.     

考虑运动受限的履带式移动机器人轨迹跟踪控制

针对履带式移动机器人的轨迹跟踪控制问题进行研究,首先,建立了履带式移动机器人的运动学模型和跟踪误差模型；其次,设计了转速有限时间控制和线速度滑模控制的轨迹跟踪控制律,并给出了考虑运动受限作用下的控制律修正表达式；最后,基于MATLAB对所提控制律进行仿真,对比分析了不考虑运动受限情况下跟踪控制效果;结果表明,设计的跟踪控制律能够实现履带式移动机器人对圆轨迹的有效跟踪,且考虑运动受限作用的控制律更加符合实际;文章研究分析了运动受限作用对于移动机器人轨迹跟踪控制的影响,分析结果对其他移动机器人的运动控制研究具有参考价值。     

Moving grid method for numerical simulation of stratified flows

We develop a second‐order accurate Navier–Stokes solver based on r‐adaptivity of the underlying numerical discretization. The motion of the mesh is based on the fluid velocity field; however, certain adjustments to the Lagrangian velocities are introduced to maintain quality of the mesh. The adjustments are based on the variational approach of energy minimization to redistribute grid points closer to the areas of rapid solution variation. To quantify the numerical diffusion inherent to each method, we monitor changes in the background potential energy, computation of which is based on the density field. We demonstrate on a standing interfacial gravity wave simulation how using our method of grid evolution decreases the rate of increase of the background potential energy compared with using the same advection scheme on the stationary grid. To further highlight the benefit of the proposed moving grid method, we apply it to the nonhydrostatic lock‐exchange flow where the evolution of the interface is more complex than in the standing wave test case. Naive grid evolution based on the fluid velocities in the lock‐exchange flow leads to grid tangling as Kelvin–Helmholtz billows develop at the interface. This is remedied by grid refinement using the variational approach. Copyright © 2012 John Wiley & Sons, Ltd.