A decomposed Crouzeix-Raviart element for the finite element solution of the Navier-Stokes equation

A methodology for the decomposition of the Crouzeix-Raviart finite element into six linear subelements is described. The resulting element is shown to satisfy the Brezzi-Babu?ka compatibility condition. The error bounds are also established. A comparison in accuracy between this and the standard Crouzeix-Raviart element is presented for driven cavity flows. Other results include the execution time for the DCR element and the Crouzeix-Raviart element along with both analytical and numerical integration. It is shown that the decomposed element results in shorter execution times with only marginal changes in accuracy.     

Modelling of some mechanical malfunctions of the human basilar membrane

Numerical models of the human basilar membranes (BMs) with 0.4 × 10⁻³ and 2.8 × 10⁻³ m long ruptures and bosses were built and solved using the Finite Element Method. Possible reasons of such structural modifications were described. The models were tested by calculations of typical curves, e.g., input-output functions, isointensity curves, BM velocities and transfer functions. The numerical models predicted main characteristics of the modified BMs showing that all modifications might affect calculated curves in most cases. The results seem to be reasonable and although the models have some limitations, they may by use in further explaining of the BM malfunctions caused by physical changes or damages on the BM.     

Worst-Case Scenario Portfolio Optimization: a New Stochastic Control Approach

We consider the determination of portfolio processes yielding the highest worst-case bound for the expected utility from final wealth if the stock price may have uncertain (down) jumps. The optimal portfolios are derived as solutions of non-linear differential equations which itself are consequences of a Bellman principle for worst-case bounds. A particular application of our setting is to model crash scenarios where both the number and the height of the crash are uncertain but bounded. Also the situation of changing market coefficients after a possible crash is analyzed.     

Modelling of a Spherical Electric Discharge at Atmospheric Pressure Under Higher Modes of Incident Microwaves

We present a spherical microwave discharge model, which takes into account the higher modes of the incident electromagnetic waves. The discharge model is constructed on the basis of the channel approximation of the LTE plasma. Numerical experiments are carried out for the discharge in an argon at atmospheric pressure. Results are presented for the characteristics of the discharge plasma against the external parameters (the size of the discharge chamber and the applied electromagnetic field mode, power and frequency). (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Dihydrofolate reductase: A potential drug target in trypanosomes and leishmania

Dihydrofolate reductase has successfully been used as a drug target in the area of anti-cancer, anti-bacterial and anti-malarial chemotherapy. Little has been done to evaluate it as a drug target for treatment of the trypanosomiases and leishmaniasis. A crystal structure of Leishmania major dihydrofolate reductase has been published. In this paper, we describe the modelling of Trypanosoma cruzi and Trypanosoma brucei dihydrofolate reductases based on this crystal structure. These structures and models have been used in the comparison of protozoan, bacterial and human enzymes in order to highlight the different features that can be used in the design of selective anti-protozoan agents. Comparison has been made between residues present in the active site, the accessibility of these residues, charge distribution in the active site, and the shape and size of the active sites. Whilst there is a high degree of similarity between protozoan, human and bacterial dihydrofolate reductase active sites, there are differences that provide potential for selective drug design. In particular, we have identified a set of residues which may be important for selective drug design and identified a larger binding pocket in the protozoan than the human and bacterial enzymes.     

Chemical Analysis of Synthetic Fibers

The analytical characterization of synthetic fibers has not kept pace with their development and production. Whereas the “second-generation” fibers have already conquered the market, the chemical investigation methods used until now for the three classical fiber polymers of the polyester, polyamide, and polyacrylonitrile types are still frequently unsatisfactory. Though they satisfy the requirements of production supervision and quality control, they do not supply enough information to enable us to understand and to explain the degradation of and damage to the polymers under hydrolytic, thermal, or thermooxidative influences. This report presents methods of chemical analysis that open up new possibilities for investigations of this nature on synthetic fibers. The results reported for commercial products must not be taken as an assessment of quality. They are simply intended to show the diversity to be expected in the chemical properties and to emphasize the practical basis of the chemical analysis of synthetic fibers.     

Advanced boundary conditions for eigenmode expansion models

In order to realise the full potential of eigenmode expansion models, advanced boundary conditions are required that can absorb the radiation impinging on the walls of the discretisation volume. In this paper, we will discuss and compare a number of these boundary conditions, like perfectly matched layers (PMLs), open (leaky mode) boundary conditions and transparent boundary conditions (TBCs). We will also introduce the case of PMLs with infinite absorption and discuss its relation to leaky mode expansion, leading to a deeper insight into the physics of PML.     

Encapsulation of ciprofloxacin,sparfloxacin, and ofloxacin drugs with α- and β-cyclodextrins: spectral and molecular modelling studies

Inclusion complexation of ciprofloxacin (CIP), sparfloxacin (SPA), and ofloxacin (OFL) drugs with α-CD and β-CD was studied by UV-visible, fluorescence, time-resolved fluorescence, Fourier transform infrared spectroscopy (FTIR), hydrogen nuclear magnetic resonance (¹HNMR), scanning electron microscopy (SEM), and molecular modelling techniques. Changes in the absorbance and fluorescence intensities and fluorescence lifetime of the drugs in the cyclodextrin (CD) solutions suggest the formation of inclusion complexes. Carbonyl stretching frequency moved to higher wave numbers and broadening of the N–H stretching band indicated the formation of inclusion complex. Cyclohexane ring protons of the drugs show remarkable upfield or downfield shift in the ¹HNMR spectrum, indicating that the cyclohexane part of the guest molecule is entrapped inside CD cavities. SEM images of CIP/CD, SPA/CD, and OFL/CD complexes have a crystal structure with different morphology from the isolated CIP, SPA, OFL, and CDs. Investigations of the energetic, thermodynamic, and electronic properties of parametric model number 3 computational calculations confirmed the stability of the inclusion complex.     

Analytical formulaes and comparative analysis for linear models in chronoamperometry under conditions of diffusion and migration

Mathematical models of ion transport in a potential field are analyzed. Ion transport is regarded as the superposition of diffusion and migration. The explicit analytical formulaes are obtained for the concentration of the reduced species and the current response in the case of pure diffusive as well as diffusion–migration model, for various initial conditions. The comparitive analysis of these formulaes for current responses and deviation from the classical Cottrellian are derived. The proposed approach can predict an influence of ionic diffusivities, valences, initial and boundary concentrations to the behaviour of current response. In addition to these, the analytical formulaes obtained can also be used for numerical and digital simulation methods for Nernst-Planck equations.