循环大系统分散镇定状态反馈控制器H^∞设计

研究了较对称组合系统循环对称组合系统更为一般的系统－循环系统，利用Ｈ＾∞理论及Ｒｉｃｃａｔｉ方程分别就确定性系统和不确定性系统得出闭环系统稳定的分散状态反馈控制器的设计方法。

Double—Pulse Spectra and Closed—Orbits：Photodetachment of H^— in parallel Electric and Magnetic Fields

We derive a formula for double-pulse spectra from closed-orbit theory. We then calculate the double-pulse photodetachment spectra of H? in the presence of parallel electric and magnetic fields. We analyze the spectra in terms of closed-orbits of the system. We suggest a method for the measurement of a phase associated with each closed-orbit.

Fuzzy robust sliding mode control of a class of uncertain systems

Aiming at a class of systems under parameter perturbations and unknown external disturbances, a method of fuzzy robust sliding mode control was proposed. Firstly, an integral sliding mode surface containing state feedback item was designed based on robust H∞ control theory. The robust state feedback control was utilized to substitute for the equivalent control of the traditional sliding mode control. Thus the robustness of systems sliding mode motion was improved even the initial states were unknown. Furthermore, when the upper bound of disturbance was unknown, the switching control logic was difficult to design, and the drawbacks of chattering in sliding mode control should also be considered simultaneously. To solve the above-mentioned problems, the fuzzy nonlinear method was applied to approximate the switching control term. Based on the Lyapunov stability theory, the parameter adaptive law which could guarantee the system stability was devised. The proposed control strategy could reduce the system chattering effectively. And the control input would not switch sharply, which improved the practicality of the sliding mode controller. Finally, simulation was conducted on system with parameter perturbations and unknown external disturbances. The result shows that the proposed method could enhance the approaching motion performance effectively. The chattering phenomenon is weakened, and the system possesses stronger robustness against parameter perturbations and external disturbances.

DFT Investigation of O_2 Adsorption on Si(001)-(2×2×1):H

A novel model was developed to theoretically evaluate the 02 adsorption on H-terminated Si（001）-（2×2×1） surface. The periodic boundary condition, the ultrasoft pseudopotentials technique based on density functional theory （DFT） with generalized gradient approxi,natior, （GGA） functional were applied in our ab initio calculations. By analyzing bonding energy oil site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study snpported the reaction mechanism provided by Kovalev et al, The results were also a base for further investigation of some more complex systems such as the oxida.tion on porous silicon surface.

Elucidating the dominant reaction mechanism of methanol-to-olefins conversion in H-SAPO-18: A first-principles study

The reaction mechanism of zeolite- or zeotype-catalyzed methanol-to-olefins（MTO） conversion is still a subject of debate. Employing periodic density functional theory calculations, the olefin-based cycle was studied using tetramethylethene（TME） as a representative olefinic hydrocarbon pool in H-SAPO-18 zeotype. The overall free energy barrier at 673 K was calculated and found to be less than 150 kJ/mol in the TME-based cycle, much lower than those in the aromatic-based cycle（〉 200 kJ/mol）, indicating that olefins themselves are the dominant active hydrocarbon pool species in H-SAPO-18. The similarity of the intermediates involved between the aromatic-based cycle and the olefin-based cycle was also highlighted, revealing that both cycles were pattern-consistent. The selectivity related to the distribution of cracking precursors, such as higher olefins or carbenium ions, as a result of the olefin-based cycle for the MTO conversion. The enthalpy barrier of the crack-ing step scaled linearly with the number of carbon atoms of cracking precursors to produce ethene or propene with ethene being much less favored than propene for cracking of C7 and higher pre-cursors. This work highlighted the importance of the olefin-based cycle in H-SAPO-18 for the MTO conversion and established the similarity between the olefin-based and aromatic-based cycles.

Hydrogen Bonding Character Between the Glycine and BF4^-

The hydrogen bonding character between the BF4- and glycine was theoretically studied at the level of B3LYP/6-31＋G^＊, single point energies were performed at the level of B3LYP/6-311＋＋G^＊＊. The relevant geometrical characteristics, energy properties, as well as the characters of the intramolecular hydrogen bonds have been studied. Atoms in molecule theory topological analysis indicated the （3,-1） critical points for hydrogen bonds. In addition, the electron density and Laplacian were in the range suggested for the hydrogen bonds. Especially, the changes of atomic charge, hydrogen upon hydrogen bonds formation dipole moment, enegry as well as volume of the were systemitically discussed.

Hydrogen-Assisted C-C Coupling on Reaction of CuC3H-Cluster Anion with CO

A fundamental study on C-C coupling,that is the crucial step in the Fischer-Tropsch synthesis(FTS)process to obtain multi-carbon products,is of great importance to tailor catalysts and then guide a more promising pathway.It has been demonstrated that the coupling of CO with the metal carbide can represent the early stage in the FTS process,while the related mechanism is elusive.Herein,the reactions of the CuC3H-and CuC3-cluster anions with CO have been studied by using mass spectrometry and theoretical calculations.The experimental results showed that the coupling of CO with the C3H-moiety of CuC3H can generate the exclusive ion product COC3H-.The reactivity and selectivity of this reaction of CuC3H-with CO are greatly higher than that of the reaction of CuC3-with CO,and this H-assisted C-C coupling process was rationalized by theoretical calculations.