Interaction of C60 with carbon nanotubes and graphite

The interaction of C60 with single-wall carbon nanotubes (SWNTs) and graphite is studied experimentally by thermal desorption spectroscopy and theoretically by molecular-mechanics and molecular-dynamics calculations. The van der Waals parameters and force field for C60-graphene and C60-SWNT interactions are derived from the low-coverage C60 binding energy to the graphite surface. We use these to compare the efficiency of different mechanisms by which C60 can be encapsulated into SWNTs.     

Direct astatination of a tumour-binding protein, human epidermal growth factor, using nido-carborane as a prosthetic group

We have investigated a method for direct astatine labeling of proteins. Binding sites for astatine were created by coupling of a nido-carborane derivative to a protein, the human epidermal growth factor (hEGF), using two different conjugation methods - by glutaraldehyde cross-linking or by introduction of sulfohydryl groups by Traut's reagent with subsequent linking of ANC-1 with m-maleimidobenzoyl-N-hydroxysulfosuccinimide ester. The conjugates were astatinated using the Chloramine-T method in high yield. The best labeling was obtained by the glutaraldehyde conjugate with an average yield of 68±9%. In vitro stability tests indicated that the glutaraldehyde conjugated label was as stable as hEGF labeled with astatobenzoate.     

On the influence of the basis set superposition error on calculated vibrational frequencies

The relation between the so called basis set superposition error and intramolecular vibrational frequencies calculated at the Hartree Fock SCF level of approximation was investigated. A linear conformation of HF dimer was chosen as test system for the investigation. It was found that the direct basis set superposition error for the studied system is rather small. It was further found that the shifts are mainly determined by the geometry parameters of the system. AcknowledgementsJ. M. H.-R. wishes to thank the Ministerio de Educación, Cultura y Deporte for the award of a research grant.     

Gas chromatography with mass spectrometric,atomic emission and Fourier transform infrared spectroscopic detection as complementary analytical techniques for the identification of unknown impurities in pharmaceutical analysis

An example of the complementary use of GC-MS. GC-AED and GC-FT-IR is described for efficient structure elucidation of an unknown impurity in pharmaceutical analysis. None of the analytical techniques could solve the structure of the unknown impurity alone; identification was, however, straightforward by combining the available spectroscopic information. GC-MS provided information about structural fragments and molecular mass of the unknown compound. GC-AED was used for confirmation of the occurrence of the individual elements in the structure and to enable calculation of the empirical formula. GC-FT-IR gave valuable information regarding functional groups in the molecule.     

Sheaf cohomology and free resolutions over exterior algebras

We derive an explicit version of the Bernstein-Gel'fand-Gel'fand (BGG) correspondence between bounded complexes of coherent sheaves on projective space and minimal doubly infinite free resolutions over its ``Koszul dual' exterior algebra. Among the facts about the BGG correspondence that we derive is that taking homology of a complex of sheaves corresponds to taking the ``linear part' of a resolution over the exterior algebra.

We explore the structure of free resolutions over an exterior algebra. For example, we show that such resolutions are eventually dominated by their ``linear parts" in the sense that erasing all terms of degree 1$"> in the complex yields a new complex which is eventually exact.

As applications we give a construction of the Beilinson monad which expresses a sheaf on projective space in terms of its cohomology by using sheaves of differential forms. The explicitness of our version allows us to prove two conjectures about the morphisms in the monad, and we get an efficient method for machine computation of the cohomology of sheaves. We also construct all the monads for a sheaf that can be built from sums of line bundles, and show that they are often characterized by numerical data.

     

Evaluation of steerable filter for detection of fibers in flowing suspensions

Steerable filters are concluded to be useful in order to determine the orientation of fibers captured in digital images. The fiber orientation is a key variable in the study of flowing fiber suspensions. Here, digital image analysis based on a filter within the class of steerable filters is evaluated for suitability of finding the position and orientation of fibers suspended in flowing suspensions. In sharp images with small noise levels, the steerable filter succeeds in determining the orientation of artificially generated fibers with well-defined angles. The influence of reduced image quality on the orientation has been quantified. The effect of unsharpness and noise is studied and the results show that the error in orientation is less than 1° for moderate levels. Images from two flow cases, one laminar shear flow and one turbulent, are also analyzed. The fiber orientation distribution is determined in the flow-vorticity plane. For the laminar case a comparison is made to a robust, but computationally more expensive, method involving convolutions with an oriented elliptic filter. A good agreement is found when comparing the resulting fiber orientation distributions obtained with the two methods. For the turbulent case, it is demonstrated that correct results are obtained and that the method can handle overlapping fibers.     

The Generation of Maximal Triangle-Free Graphs

In this paper we present an efficient algorithm for generating maximal triangle-free graphs. A program based on this algorithm has been used to check a conjecture of Erdo´´s about the local density of triangle-free graphs and turned out to be very powerful for the computation of triangle Ramsey numbers.