物料混合过程的自适应解耦控制

用来描述水泥生料混合系统静态特性的输入输出模型是多变量耦合且非线性的.提出一种可使该系统实现线性化和部分解耦的方案.继而设计了基于线性化解耦模型的自适应控制系统,该系统引入基于改进加权最小二乘法的成分估计器,实现高精度、强鲁棒控制.给出了仿真及实际运行结果,并与常规自适应控制作了对比.     

Synthesis and crystal structure of [CuCl(phen)2]3H3V10O28 · 7 H2O

The new compound, [CuCl(phen)₂]₃H₃V₁₀O₂₈ · 7 H₂O, was prepared by reaction of an aqueous KVO₃ solution (pH 3) with an aqueous solution of CuSO₄ · 5 H₂O in which 1,10‐phenanthroline (phen) and KCl were added. The crystal structure of the compound was determined, and the proton position in H₃V₁₀O₂₈^3– were calculated by the bond length/bond number method and also determined from difference electron density map. The protons are bound to colinearly arranged μ–OV₂ and μ–OV₃ groups which is the common protonation type in trihydrogen decavanadates. The structure crystallizes in P1 space group symmetry. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

近似程度对强耦合磁极化子平均数特性的影响

本文应用幺正变换和线性组合算符法研究了极性晶体内强耦合磁极化子的平均数^-n与磁场B和温度T之间的依赖关系。讨论了在不同的近似计算程度情况下,磁极化子平均数与磁场和温度的特性。对RbCl晶体所作的数值计算结果表明：当计算的近似程度较低时,磁极化子的平均数随温度的升高而减小,但随磁场的加强而增大;当计算的近似度较高时,磁极化子的平均数随温度的升高而增大,但随磁场的加强而减小。     

一种大容性负载的压电陶瓷驱动电源设计

压电陶瓷作为微定位系统的动能器件,可达到纳米级的位移精度。针对位移驱动型压电陶瓷的大容性负载特点,基于PA92设计了一种高精度、大电流的动态驱动电源。通过电容超前反馈、隔离电阻结合反馈及相位补偿等方式提高了电源的稳定性。分析结果表明,该电源能有效应用于纳米级定位系统中,在大容性负载时具有良好的动态性能,输出电压精度可达0.5 mV。     

Location of saddle points and minimum energy paths by a constrained simplex optimization procedure

Two methods are proposed, one for the location of saddle points and one for the calculation of steepest-descent paths on multidimensional surfaces. Both methods are based on a constrained simplex optimization technique that avoids the evaluation of gradients or second derivative matrices. Three chemical reactions of increasing structural complexity are studied within the PRDDO SCF approximation. Predicted properties of reaction hypersurfaces are in good overall agreement with those determined by gradient minimization and gradient following algorithms in connection with various ab initio SCF methods. Computational efforts required by the new procedures are discussed.     

Kubische Berechnung der Retentionsindices ohne Kenntnis der Totzeit tm

Zusammenfassung In der vorliegenden Arbeit wird eine Methode zur Retentionsindex-Bestimmung beschrieben, die von einem kubischen Zusammenhang zwischen Bruttoretentionszeit-Differenzen der Referenzhomologen und der Kohlenstoffzahl ausgeht. Hieraus ergeben sich direkt die Nettoretentionszeiten. Der Fehler der Totzeitbestimmung entfällt bei dieser Methode. Mit den so gewonnenen Nettoretentionszeiten erhält man über einen kubischen Zusammenhang zwischen 1g t_s=f(C) die Retentionsindices. Extrapolationen und Interpolationen sind über 300 Retentionsindexeinheiten mit einem mittleren Fehler von ±0,02 Retentionsindexeinheiten möglich. Das Verfahren bietet sich für eine automatische Berechnung der I-Werte mittels on-line-Datenverarbeitung an.

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Cubic calculation of retention indices without determining the dead-time t_m

Summary The method for the calculation of retention indices described here is based on a third order relationship between the logarithm of differences of unadjusted retention times of homologues and the carbon number. From this adjusted retention times are directly calculated. A determination of the dead-time is not necessary thus avoiding the errors connected with this factor. A cubic equation for the logarithm of the adjusted retention time lg t_s as a function of carbon number C_n is used for the retention index calculation. Extrapolations and interpolations can be done over a range of 300 index units with an average deviation of ±0.02 i.u.. The method offers the possibility of an automated on-line calculation of retention indices by computer merely on the basis of unadjusted retention times.

     

Extraction of local coordination structure in a low‐concentration uranyl system by XANES

Obtaining structural information of uranyl species at an atomic/molecular scale is a critical step to control and predict their physical and chemical properties. To obtain such information, experimental and theoretical L₃‐edge X‐ray absorption near‐edge structure (XANES) spectra of uranium were studied systematically for uranyl complexes. It was demonstrated that the bond lengths (R) in the uranyl species and relative energy positions (ΔE) of the XANES were determined as follows: ΔE₁ = 168.3/R(U—O_ax)² ? 38.5 (for the axial plane) and ΔE₂ = 428.4/R(U—O_eq)² ? 37.1 (for the equatorial plane). These formulae could be used to directly extract the distances between the uranium absorber and oxygen ligand atoms in the axial and equatorial planes of uranyl ions based on the U L₃‐edge XANES experimental data. In addition, the relative weights were estimated for each configuration derived from the water molecule and nitrate ligand based on the obtained average equatorial coordination bond lengths in a series of uranyl nitrate complexes with progressively varied nitrate concentrations. Results obtained from XANES analysis were identical to that from extended X‐ray absorption fine‐structure (EXAFS) analysis. XANES analysis is applicable to ubiquitous uranyl–ligand complexes, such as the uranyl–carbonate complex. Most importantly, the XANES research method could be extended to low‐concentration uranyl systems, as indicated by the results of the uranyl–amidoximate complex (～40 p.p.m. uranium). Quantitative XANES analysis, a reliable and straightforward method, provides a simplified approach applied to the structural chemistry of actinides.     

Dependence of stresses on grain orientations in BCC polycrystalline films on substrates

Most thin films have different thermal expansion coefficients from their substrates, thus thermal stresses will be introduced into the films when the temperature is changed during annealing and service. Calculations of these stresses for grains in various crystallographic orientations have been made for seven BCC transition metals Cr, Fe, Mo, Nb, Ta, V and W. Neglecting W, which is isotropic and the stresses are equiaxial and without grain orientation （hkl） dependence, the BCC metals may be grouped into two classes. In the first class （Cr, Mo, Nb and V）, the （100）-oriented grains have the largest stresses, while the stresses σ1 and σ2 in other （hkl）-oriented grains decrease linearly with the increase of the angle between （hkl） and （100）, and with σ1 〈 σ2 except in （100）- and （lll）-oriented grains. In the second class （Fe and Ta）, on the contrary, the （100）-oriented grains have the lowest stresses, and the stresses σ1 and σ2 in other （hkl）-oriented grains increase linearly with the increase of the angle between （hkl） and （100）, and with σ1 〉 σ2 except in （100）- and （111）-oriented grains.     

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1∏ of 7LiH

The reasonable dissociation limit of the second excited singlet state B¹∏ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹\Pi state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹∏ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.