An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

Implementation of RNS-Based Distributed Arithmetic Discrete Wavelet Transform Architectures Using Field-Programmable Logic

Currently there are design barriers inhibiting the implementation of high-precision digital signal processing (DSP) objects with field programmable logic (FPL) devices. This paper explores overcoming these barriers by fusing together the popular distributed arithmetic (DA) method with the residue number system (RNS) for use in FPL-centric designs. The new design paradigm is studied in the context of a high-performance filter bank and a discrete wavelet transform (DWT). The proposed design paradigm is facilitated by a new RNS accumulator structure based on a carry save adder (CSA). The reported methodology also introduces a polyphase filter structure that results in a reduced look-up table (LUT) budget. The 2C-DA and RNS-DA are compared, in the context of a FPL implementation strategy, using a discrete wavelet transform (DWT) filter bank as a common design theme. The results show that the RNS-DA, compared to a traditional 2C-DA design, enjoys a performance advantage that increases with precision (wordlength).     

Heavy Metals Bioremediation from Polluted Water by Glass-Ceramic Materials

The objective of this research was to study the removal of cadmium and lead from an aqueous solution through a biological treatment. For this purpose a glass-ceramic material was manufactured from industrial and urban wastes. Biofilms of microorganisms found in wastewater were developed on its surface, and continuous tests were conducted in the presence and absence of the biofilm to analyze the glass-ceramic's ability to remove the heavy metals from an aqueous environment. The results suggest that this bioremediation process, developed on an industrial scale, could represent an alternative to the chemical processes currently used.     

Major abdominal surgery and the clearance of lipid emulsions

Reaction of bacterial adhesins with complementary receptors on the surfaces of mucosal respiratory, gastrointestinal and genitourinary cells leads to bacterial adhesion to the human body. This is the first step in the sequence of events leading to infection. It has been observed that subinhibitory concentrations (sub-MICs) of some antibiotics are able to reduce bacterial adhesion. The pharmacokinetic curves of antibiotics show that these sub-MICs are present in tissues during a typical course of therapy. This study investigated the ability of sub-MICs of seven macrolides and four fluoroquinolones to reduce adhesiveness of Staphylococcus aureus to human buccal cells. The literature generally reports data for only one antibiotic at a time. To obtain an overall view of the findings of eleven antibiotics together, the data have been normalized according to the molecular weight of each antibiotic and the dose-effect curves determined.     

The strategy of edge wear prediction in CIM concept

A monitoring of tool wear in different cutting operations has been studied for many years. Special techniques have been used to detect a wear status basing upon cutting forces, acoustic emission, temperature, torque and power, vibration, noise and acceleration sensors. The adapting of a proper prediction method allows to solve problems of an automatic supervision in Computer Integrated Manufacturing systems. A task of the abrasive edge wear index prediction can be formulated as follows: disposing by the data collection of the edge wear status in a time period preceding the concerning the wear status in the successive time period embraced by the prediction method.     

Quasi-analytical static solution for the generalized boxed coplanar waveguide

A quasi-analytical method for computing the quasi-static-TEM parameters of the generalized coplanar waveguide (GCPW) is reported. The structure is assumed to be enclosed in a rectangular frame and embedded in a layered medium. Essentially, the method is an analytically enhanced spectral domain formulation. Its application leads to virtually exact results in very short CPU times, making it suitable for CAD purposes. Although the method is somewhat more time consuming than conformal mapping approaches, it is a useful alternative because of its exactness and ability to deal with multilayer structures. © 1994 John Wiley & Sons, Inc.