Because of FEM computational modelling of human tissues, in number of biomechanical applications, we have needed 3D FEM models of the tissues. Manual creating of the models is often very hard or impossible, because of tissues geometry complexity. Therefore we have developed computer system for fully automatic tetrahedral FEM models creation. Input information about tissues geometry and structur...

A new hydrazide Shiff base ligand GHL1 (5-bromo-2-hydroxybezylidene)-3,4,5trihydroxybenzohydrazide) was prepared by refluxing of trihydroxybenzhydrazide with an ethanolic of 5-bromo2-hydroxybenzaldehyde. The ligand reacted with Ni(II), Cu(II), Zn(II) and Cd(II) (acetate salts). All the complexes were characterized by elemental analysis, molar conductivity, TGA, UV-Vis and FT-IR spectral studies...

An implementation of the reverse Monte Carlo algorithm is presented for the study of amorphous tetrahedral semiconductors. By taking into account a number of constraints that describe the tetrahedral bonding geometry along with the radial distribution function, we construct a model of amorphous silicon using the reverse Monte Carlo technique. Starting from a completely random configuration, we ...

In this paper we propose a technique for resampling scalar fields given on unstructured tetrahedral grids. This technique takes advantage of hardware accelerated polygon rendering and 2D texture mapping and thus avoids any sorting of the tetrahedral elements. Using this technique, we have built a visualization tool that enables us to either resample the data onto arbitrarily sized Cartesian gri...

Knowledge of particle deposition is relevant in biomedical engineering situations such as computational modeling of aerosols in the lungs and blood particles in diseased arteries. To determine particle deposition distributions, one must track particles through the ¯ow ®eld, and compute each particle's distance to the wall as it approaches the geometric surface. For complex geometries, unstructu...

Finite element simulations in computational biomechanics commonly require the discretization of extremely complicated geometries. Creating meshes for these complex geometries can be very difficult and time consuming using hexahedral elements. Automatic meshing algorithms exist for tetrahedral elements, but these elements often have numerical problems that discourage their use in complex finite ...

The synthesis of shape-persistent organic cage compounds is often based on the usage of multiple dynamic covalent bond formation (such as imines) of readily available precursors. By careful choice of the precursors geometry, the geometry and size of the resulting cage can be accurately designed and indeed a number of different geometries and sizes have been realized to date. Despite of this fac...

In this paper, we present the results of our first-principles quantum mechanical studies of the electronic structure, geometry, and linear and nonlinear optical (NLO) properties of tetrahedral GamNm (m=1, 4, 7, 17) atomic clusters. Our calculated results suggest that the linear and NLO properties both exhibit a strong dependence upon cluster size and shape (geometry). However, the sizeand the g...

A CrAPO-5 molecular sieve has been investigated with X-ray absorption spectroscopy (EXAFS-XANES) as dehydrated material and after loading with water and ammonia to unravel the coordination geometries of Cr3+ in the framework of a microporous crystalline aluminophosphate, more particularly of the AFI-type. A comparison of the XANES data, a preedge analysis with crystal field multiplet calculatio...

The fatal neurological disorder Alzheimer's disease has been linked to soluble neurotoxic oligomers of amyloid-β (Aβ) peptides. Herein we demonstrate that Cu(1+) ligated within Aβ(42) oligomers (Aβ sequence: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA) possesses a highly dioxygen sensitive tetrahedral coordination geometry. The biological implications of these findings are discussed.