最大重迭对称性分子轨道和分子几何参数计算

建立了AMl级别的最大重迭对称性分子轨道计算方案(MOSMO)。采用通常的半经验分子轨道方法AMl级别中完全相同的参数，计算了各种分子的几何参数等。所得计算结果与实验值及HF／6-31G*从头算方法计算结果相符，说明提出的计算方案是可行的。同时，由于提出的计算方案过程简单，更易推广使用到从头算方法难以解决的大分子体系和超分子体系的结构和性质研究。     

Prediction of the effects on dynamic response due to distributed structural modification with additional degrees of freedom

The aim of this study is to investigate means of efficiently assessing the effects of distributed structural modification on the dynamic properties of a complex structure. The dynamic properties of the modified structure can be determined by experimental testing or numerical simulation, both of which are complex, expensive and time-consuming. Assuming that the original dynamic characteristics are already established and that the modification is a relatively simple attachment, the modified dynamic properties may be determined numerically without solving the equations of motion of the full-modified structure. The frequency response functions (FRFs) of the modified structure can be computed by coupling the original FRFs and a delta dynamic stiffness matrix for the modification introduced. The validity of this approach is investigated by applying it to a cantilever beam to which a smaller beam is attached as modification. The original FRFs were obtained experimentally as well as numerically. The delta dynamic stiffness matrix was determined numerically by modeling the attachment and part of the original structure including the attachment points. The FRFs of the modified beam were then computed. Good agreement is obtained by comparing the results to the FRFs of the modified beam determined experimentally as well as by numerical modeling of the complete modified structure.     

利用Love波特性计算地基动力响应

本文利用Love波弥散特性在频域上对地基出平面振动及扭振问题进行了研究。在计算区域内结构将采用有限单元划分,而在边界上则根据Love 面波特性使用传递边界有限单元。本文同时讨论了不同模态波对结构动力响应的贡献。本文方法也适合于静力分析。     

助模板剂对MCM—41分子筛孔结构和性能的影响

在硅酸钠－硫酸铝－十六烷基三甲基氯化铵－水体系中，加入不同类型，如正庚烷、三甲基苯和十二胺的有机助模板剂（简称助剂）进行ＭＣＭ－４１分子筛的合成试验，并用ＸＲＤ、ＩＲ及Ｎ２吸附等方法考察了助剂对ＭＣＭ－４１分子筛孔径、热稳定性及酸性的影响。结果表明，十二胺助剂对ＭＣＭ－４１分子筛的孔径影响最大，但热稳定性较差，相比之下，三甲基苯助剂合成的ＭＣＭ－４１分子筛具有孔径大、热稳定性好和酸性特征较好的特点。     

New strategies for separations through reactions

Separations through reactions can provide reliable and economically viable alternatives to established methods of separation, particularly for close boiling substances. New strategies in ‘Dissociation Extraction’ and ‘Dissociation Extractive Crystallization’ for separation of close boiling acidic/basic mixtures have been highlighted. Separations with aqueous solutions of hydrotrope and aqueous micellar solutions have been brought out. Separations by membranes with facilitated transport is potentially attractive. This paper is dedicated to Dr L K Doraiswamy on his sixtieth birthday.     

Influence of washing and of heat-treatment conditions on the thermal stability of VPI-5

Thorough washing of a VPI-5 synthesized with n-dipropylamine as template improves greatly its thermal stability while no major change is observed in the template content. A detailed study of the influence of the pretreatment conditions shows that in order to obtain a high thermal stability (up to at least 960 °C) two parameters are of importance. The removal of both the template and the adsorbed water requires either a low heating rate at atmospheric pressure or a low pressure (less than 3 Torr) when the heating rate is 300 ° per hour.     

Optimal control of nonlinear systems to given orbits

Using optimal control techniques we derive and demonstrate the use of an explicit single-step control method for directing a nonlinear system to a target orbit and keeping it there. We require that control values remain near the uncontrolled settings. The full nonlinearity of the problem in state space variables is retained. The “one-step” of the control is typically a composition of known or learned maps over (a) the time required to learn the state, (b) the time to compute the control and (c) the time to apply the control. No special targeting is required, yet the time to control is quite rapid. Working with the dynamics of a well-studied nonlinear electrical circuit, we show how this method works efficiently and accurately in two situations: when the known circuit equations are used, and when control is performed only on a Poincaré section of the reconstructed phase space. In each case, because the control rule is known analytically, the control strategy is computationally efficient while retaining high accuracy. The target locations on the selected target trajectory at each control stage are determined dynamically by the initial conditions and the system dynamics, and the target trajectory is an approximation to an unstable periodic orbit of the uncontrolled system. A linear stability analysis shows that dissipation in the dynamical system is essential for reaching a controllable state.     

Dyestuff—fibre interactions

The strength and nature of dye–fibre interactions vary according to fibre type and dye type. In the case of acid dyes for polyamide fibres, cationic dyes for acrylic fibres, disperse dyes for hydrophobic fibres, and direct dyes for cellulosic fibres, these interactions may be classified as non-covalent, a classification which includes van der Waals (VDW), electrostatic, induction, solvophobic and charge-transfer interactions.
Reactive dyes are a notable exception to the above, since the interaction which is responsible for their excellent wet fastness is the dye–fibre covalent bond, however, these dyes are increasingly viewed as environmentally unfriendly due to high salt usage and residual unfixed colour. This situation may be improved by either incorporating amine sites in the cellulose or by reversing the system to incorporate reactive residues in the fibre and nucleophilic sites in the dye.
Nonionic disperse dyes are valuable for hydrophobic fibres such as polyester but have made little impact on hydrophilic fibres such as silk, wool and cotton. Experiments to develop simple treatments to render the latter fibres disperse dyeable are described and the combined role of solvophobic and – interactions discussed.     

The intervalley X6→Γ6, L6 scattering time in GaAs measured by ultrafast pump-probe infrared absorption spectroscopy

A direct measurement of the dynamics of electrons in the X₆ valley for a GaAs crystal by time-resolved absorption spectroscopy is reported for the first time. IR picosecond probe pulses were used to monitor the growth and decay of the population in the X₆ valley subsequent to excitation by a 527 nm pump pulse. The intervalley X₆→Γ₆, L₆ scattering time t_x of 0.70 ± 0.50 ps is determined and the crossection for the X₆→X₇ transition is estimated to be 1.8 × 10⁻¹⁶ cm².     

Parallelism in ILU-preconditioned GMRES

A parallel implementation of the preconditioned GMRES method is described. The method is used to solve the discretized incompressible Navier–Stokes equations. A parallel implementation of the inner product is given, which appears to be scalable on a massively parallel computer. The most difficult part to parallelize is the ILU-preconditioner. We parallelize the preconditioner using ideas proposed by Bastian and Horton (P. Bastian, G. Horton, SIAM. J. Stat. Comput. 12 (1991) 1457–1470). Contrary to some other parallel methods, the required number of iterations is independent of the number of processors used. A model is presented to predict the efficiency of the method. Experiments are done on the Cray T3D, computing the solution of a two-dimensional incompressible flow. Predictions of computing time show good correspondence with measurements.