生态文明与化学及化学教育--纪念现代化学诞生200周年

在提出生态文明的概念和对现代化学诞生200周年的回顾与反思之后，阐述了生态文明时代对化学与化学教育提出的新要求以及我们如何去适应这些新时代的要求。     

Principle of Mangling Correction of Plate-welding Section Steel and its Application

Thanks to the fantastic development of power, transportation, chemical engineering, architecture and other fields, there has been an increasing demand for new type of section steel with large sections used for construction frame, such as type-H, type-T, and type-C section steel. New types of section steel usually are long and with large cross section. Therefore, for the sake of the cost, steel plate welding structure is used home and abroad. During the welding process, welding distortion seems unavoidable. ...     

A Modified Szilard Engine: Measurement, Information, and Maxwell's Demon

Using an isolated measurement process, we calculate the effect measurement has on entropy for the multi-cylinder Szilard engine. We find that the system of cylinders possesses an entropy associated with cylinder total energy states, and that it records information transferred at measurement. Contrary to other's results, we find that the apparatus loses entropy due to measurement. The Second Law of Thermodynamics may be preserved if Maxwell's demon gains entropy moving the engine partition.     

Metric fluctuations,entropy, and the Wheeler-deWitt equation

Quantization using quantum potentials is described in terms of momentum fluctuations, and it is related to Fisher information and entropy. __________ Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 152, No. 1, pp. 32–44, July, 2007.     

Binding energy of impurity states in an inverse parabolic quantum well under magnetic field

 We have investigated the effects of the magnetic field which is directed perpendicular to the well on the binding energy of the hydrogenic impurities in an inverse parabolic quantum well (IPQW) with different widths as well as different Al concentrations at the well center. The Al concentration at the barriers was always x_max=0.3. The calculations were performed within the effective mass approximation, using a variational method. We observe that IPQW structure turns into parabolic quantum well with the inversion effect of the magnetic field and donor impurity binding energy in IPQW strongly depends on the magnetic field, Al concentration at the well center and well dimensions.     

A supramolecular hydrogen‐bonded complex between 1,3,5‐tris(diisobutylhydroxysilyl)benzene and trans‐bis(4‐pyridyl)ethylene

The trisilanol 1,3,5‐(HOi‐Bu₂Si)₃C₆H₃ ( 7 ), prepared in three steps from 1,3,5‐tribromobenzene via the intermediates 1,3,5‐(Hi‐Bu₂Si)₃C₆H₃ ( 8 ) and 1,3,5‐(Cli‐Bu₂Si)₃C₆H₃ ( 9 ) forms an equimolar complex with trans‐bis(4‐pyridyl)ethylene (bpe), 7 ·bpe, whose structure was investigated by X‐ray crystallography. The hydrogen‐bonded network features a number of SiO? H(H)Si and SiO? H hydrogen bridges. Evidence was found for cooperative strengthening within the sequential hydrogen bonds. Copyright © 2007 John Wiley & Sons, Ltd.     

Study of the structural and optical properties of GaN/AlN quantum dot superlattices

We study GaN/AlN Quantum Dot (QD) superlattices utilizing the STREL environment which allows the building of atomistic models, relaxation of the structures, the calculation of the electronic states and optical transitions and the visualization of the results. The forces are calculated using an appropriate Keating or Stillinger–Weber interatomic potential model and the electronic states and optical transitions using a tight-binding formulation which is economical and produces realistic electronic properties. The relaxed structure has strains mainly in the GaN region which are compressive and small tensile strains in the AlN region, mainly below the QD. In the calculation of the electronic states and of the optical transitions the strains are included realistically at the atomistic level. The study of the wavefunctions close to the fundamental gap show how these strains influence the form and spatial extent of the wavefunction. Very close to the fundamental gap the valence and some conduction states are confined in the QD and have considerable oscillator strength.     

Monte Carlo Hamiltonian: Linear Potentials

We further study the validity of the Monte Carlo Hamiltonian method. The advantage of the method,in comparison with the standard Monte Carlo Lagrangian approach, is its capability to study the excited states. Weconsider two quantum mechanical models: a symmetric one V(x) = |x|/2; and an asymmetric one V(x) = ∞, forx ＜ 0 and V(x) = x, for x ≥ 0. The results for the spectrum, wave functions and thermodynamical observables are inagreement with the analytical or Runge-Kutta calculations.     

Controlled structure and density of “living” polystyrene brushes on flat silica surfaces

Thin layers of polystyrene were grown from surface-grafted nitroxide initiators via controlled “living” free radical polymerization. The “reactive” Langmuir-Blodgett deposition method allowed an effective control of the initiator layer density leading to PS brushes with different and high grafting density and stretching. The influence of the grafting density on the layer structure was studied. Comparison with theoretical predictions for monodispersed brushes in bad solvent was discussed. The thickness was found to vary linearly with molecular weight and the density dependence was shown using wetting measurements. Special features of controlled radical nitroxide polymerization from a surface were discussed. A direct comparison of the molecular weight and polydispersity between surface and bulk polymers was made by de-grafting the brushes into a toluene/HF solution. Finally, some evidence of a “surface Fischer” effect was shown from re-initiated layers. Received 20 December 2001