Dynamics of the linear chain with arbitrary potential applied to quantum crystals

In one dimension, many-body matrix elements can be calculated exactly by the transfer integral (TI) method if the wave functions are assumed to be products of single-particle functions and nearest-neighbor correlation functions. In the frame of this TI approximation the phonons can be calculated without any further approximation. The theory is first developed for the case of a harmonic potential. Here the TI phonons are an excellent approximation of the well-known exact results, except for very long wavelengths. However, a Bogoliubov transformation finally yields the exact phonons. The whole procedure can be generalized for arbitrary two-body interactions, including those containing a hard core. In the generalized theory the hard-core problem has vanished completely.     

Information transport and computation in nanometre-scale structures

We discuss two examples of novel information-transport and processing mechanisms in nanometre-scale structures. The local modulation and detection of a quantum state can be used for information transport at the nanometre length-scale, an effect we call a 'quantum mirage'. We demonstrate that, unlike conventional electronic information transport using wires, the quantum mirage can be used to pass multiple channels of information through the same volume of a solid. We discuss a new class of nanometre-scale structures called 'molecule cascades', and show how they may be used to implement a general-purpose binary-logic computer in which all of the circuitry is at the nanometre length-scale.     

Improving generalization capabilities of dynamic neural networks

This work addresses the problem of improving the generalization capabilities of continuous recurrent neural networks. The learning task is transformed into an optimal control framework in which the weights and the initial network state are treated as unknown controls. A new learning algorithm based on a variational formulation of Pontrayagin's maximum principle is proposed. Under reasonable assumptions, its convergence is discussed. Numerical examples are given that demonstrate an essential improvement of generalization capabilities after the learning process of a dynamic network.     

Integrating Data Flow Equations with UML/Realtime

Object-oriented (OO) modeling languages, tools, and methods more and more attract the interest of embedded (real-time) system developers. This is especially true if embedded (real-time) system software has to cooperate with interactive multimedia software, as it is more and more the case in automotive systems. It is still an open question whether and how the standard OO modeling language UML and its accompanying tools have to be adapted to the regarded application domain. This paper evaluates the development of a rapid prototype for an air condition controller with the popular CASE tool Rational Rose/RT^®. We point out some weaknesses of the presented solution and propose an extension to Rose/RT^®, which overcomes the weaknesses by combining Rose/RTs UML dialect with data flow equations.     

Establishment of a knee-joint coordinate system from helical axes analysis--a kinematic approach without anatomical referencing

This study establishes a functional knee-joint coordinate system (FCS) derived from active motion. The scale invariant properties of helical axes were used in order to avoid inter-observer errors associated with the traditional anatomical referencing techniques. The algorithm was tested with six cadaveric specimens in a knee-joint motion and loading apparatus. To determine the FCS sensitivity to variable loading, rotational moments were applied to the tibia while extending and flexing the knee. Each derived FCS was compared with the clinically derived anatomical coordinate system (ACS). The FCS was reproducible when the loading condition was the same. Changing the rotational moments from internal to external affected the orientations and the positions of the FCS. The largest displacement of 20.8 mm in average occurred in the medio/lateral direction. The FCS corresponded with the ACS for all specimens and loading conditions. The origin was always located within the femur along the transepicondylar line. The orientations differed less than 16.6 degrees in average, thus allowing the use of clinical terminology. These findings suggest that the FCS might improve the ability to clinically assess kinematic alterations provided that the reference motion is reproducible.     

The effect of starch on forage fiber digestion kinetics in vitro

Purified corn and wheat starch were added to alfalfa, Coastal bermudagrass, fescue, and orchardgrass hays at 0, 40, 60, and 80% of the total as-fed substrate, and fiber digestion kinetics were determined in vitro. Kinetics were estimated by the model R = Doe-k(t-L) + U where R is residue remaining at time t, Do is digestible fraction, k is digestion rate constant, L is discrete lag time, and U is indigestible fraction. Parameters of the model were estimated by logarithmic transformation and a direct nonlinear least squares procedure. Corn and wheat starch did not differ in their effect upon lag time of fiber digestion, digestion rate, or potential extent of digestion. Alfalfa had a shorter lag time of fiber digestion (.86 h) than Coastal bermudagrass (3.05 h), but not than orchardgrass or fescue (1.66 and 2.42 h). Orchardgrass differed in fiber digestion rate (.0542h-1) from Coastal bermudagrass (.0698h-1) but not from alfalfa or fescue (.0670 and .0658h-1). The potential extent of fiber digestion was similar for fescue (75.8%) and orchardgrass (76.0%). The potential extent of fibre digestion for alfalfa (50.9%) differed from Coastal bermudagrass (64.3%), and both of these forages differed from fescue or orchardgrass. Addition of starch resulted in a linear increase in lag time of fiber digestion, but digestion rate was not affected. Potential extent of digestion was decreased when starch was added.     

Electron-beam treatment of aromatic hydrocarbons that can be air-stripped from contaminated groundwater. 2. Gas-phase studies

The electron-beam (EB) degradation of volatile aromatics (benzene, toluene, ethylbenzene, xylenes: BTEX) in groundwater strip gas, which in the present work has been modeled by the introduction of the desired aromatic(s) to a stream of air or another gas, such as oxygen, is initiated essentially by the addition of *OH radicals to the aromatic ring, giving rise to hydroxycyclohexadienyl radicals, which form the corresponding peroxyl radicals upon addition of oxygen. As studied in some detail with benzene as a BTEX representative, various reactions of these lead to numerous oxidation products in a cascade of reactions, including the decomposition of products under the prevailing conditions of high turnover of the initial aromatic. Importantly, hydroxycyclohexadienylperoxyl radical formation is partly reversible, and the reactions of the hydroxycyclohexadienyl radicals, which thus have a significant presence in these systems, must therefore also be taken into consideration. In the gas phase, in contrast to the aqueous phase (see Part 1), the reactions of the hydroxycyclohexadienyl radicals lead to oligomeric products that appear to contribute, in addition to ionic clusters, to nucleation for the aerosols observed. Various nitrated products, among them nitrophenols, are observed when air is used for the stripping. However, these studies did not clear the pilot plant stage, since BTEX degradation using a bioreactor carried out in parallel was so successful that the EB technology was judged to be noncompetitive. As for the latter, expensive equipment consisting of a stripper, the EB machine, and an aerosol precipitator would be required. The condensed aerosols are biorefractory and would require further treatment for detoxification.     

Laser-generated spark morphology and temperature records from emission and Rayleigh scattering studies

Using both Rayleigh scattering and time-resolved emission spectroscopy, we have recorded the spatial and temporal evolution of laser-generated sparks in argon from changes during the first ten of nano-seconds to complete dissipation, which occurs in a time span of approximately 5 ms. Maps of either emission intensity or argon density spanning the entire region affected by the energy deposited by the laser show the dissipation of the spark in detail. Immediately after ignition, the argon plasma occupies an ellipsoidal volume of roughly 3-mm vertical (axial) length. After approximately 20-40 micros, the spark region has transformed into a toroidal shape in a plane perpendicular to the vertical axis, with a radius of approximately 1.5 mm. The torus rises slowly up and expands noticeably in the radial direction. A record of peak temperatures of the spark ranging from approximately 10,000 K at 60-micros delay time to approximately 450 K at 4-ms delay time indicate cooling rates from approximately 100 to 1 K/micros at these times.     

Diffuse reflection infrared Fourier transform (DRIFT) spectra and high-temperature DRIFT spectra of beta-Ni(IO3)2.4H2O, Ni(IO3)2.2H2O, Mg(OH)2, and Zn(OH)F: novel embedding materials

Diffuse reflection infrared Fourier transform (DRIFT) spectra of the hydroxides Mg(OH)2 and Zn(OH)F and the iodate hydrates beta-Ni(IO3)2.4H2O and Ni(IO3)2.2H2O have been recorded at ambient and high temperature. Spectra without shifts of the band maxima compared to those of conventional infrared transmission spectra and without inversion of the bands were obtained by dilution of the compounds to about 2-10% with an appropriate embedding material. alpha-Al2O3, TiO2, ZrO2, PbF2, MgO, BaO, ZnO, Na2SiO3, SiO2 (aerosil), and powdered copper, aluminum, and magnesium were tested as diluents for hydrates and hydroxides, especially at elevated temperatures, as alternatives for the commonly used KBr. Thus, alpha-Al2O3, PbF2, and powdered copper were established as the most favorable diluents. Using these novel embedding materials, high-temperature DRIFT spectra are obtainable at temperatures not accessible with KBr discs. Dehydration and decomposition of the iodate hydrates under study were shown by change or disappearance of the respective water bands.     

A homology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity

A three-dimensional model of the relatively unknown penicillin acylase from Alcaligenes faecalis (PA-AF) was built up by means of homology modeling based on three different crystal structures of penicillin acylase from various sources. An in silico selectivity study was performed to compare this homology model to the structure of the Escherichia coli enzyme (PA-EC) in order to find any selectivity differences between the two enzymes. The program GRID was applied in combination with the principal component analysis technique to identify the regions of the active sites where the PAs potentially engage different interactions with ligands. These differences were further analyzed and confirmed by molecular docking simulations. The PA-AF homology model provided the structural basis for the explanation of the different enantioselectivities of the enzymes previously demonstrated experimentally and reported in the literature. Different substrate selectivities were also predicted for PA-AF compared to PA-EC. Since no crystallographic data are available for PA-AF to date, the three-dimensional homology model represents a useful and efficient tool for fully exploiting this attractive and efficient biocatalyst, particularly in enantioselective acylations of amines.