Vibrational spectra and structure of 5,6-diamino uracil and 5,6-dihydro-5-methyl uracil by density functional theory calculations

The molecular vibrations of 5,6-diamino uracil and 5,6-dihydro-5-methyl uracil were investigated in polycrystalline sample, at room temperature, by FT-IR and FT-Raman spectroscopies. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using standard B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations. The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compounds. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.     

Encapsulation of a highly sensitive EPR active oxygen probe into sonochemically prepared microspheres

High-power ultrasound (20 kHz) was used to encapsulate a solution of perchlorotriphenylmethyl triester (PTM-TE, a stable organic free radical) dissolved in hexamethyldisiloxane (HMDS) into a polymerized shell of bovine serum albumin (BSA). The size distribution of the microspheres was between 0.5 and 3 microm with a maximum at approximately 1.2 microm. The electron paramagnetic resonance spectrum of PTM-TE consists of a single, sharp line which is sensitive to the surrounding concentration of oxygen. It was found that the technique of encapsulating a solution of PTM-TE dissolved in HMDS into the BSA microspheres resulted in an overall loss of EPR signal intensity from the washed suspension of microspheres. However, the encapsulated PTM-TE/HMDS solution remained sensitive to the partial pressure of oxygen in the surrounding environment. The microspheres were found to be useful for determining the partial pressure of oxygen in the muscle and tumor tissue of mice.     

On the Analysis of Hydrogen in as grown and Ion Implanted GaAs Single Crystals

Hydrogen detection and analysis was carried out on the undoped semi‐insulating (S.I.) gallium arsenide (GaAs) single crystal using conventional elastic recoil detection analysis (ERDA) technique with high energy, heavy ion beam. Presence of hydrogen (nearly 3 x 1020 atoms/cc) has been observed on the as‐grown samples and further high concentration of atomic hydrogen (total concentration of 7 x 1020 atoms/cc) was found at the surface and was found to be decreasing with depth after 100 nm. Further the low energy hydrogen and oxygen ions implanted separately in GaAs at room temperature were also analysed by ERDA technique. From the analysis, the projected range (Rp) of 100 keV hydrogen and oxygen ions in GaAs was determined to be 891 nm (with Δ Rp equal to 320 nm), 170 nm (with Δ Rp equal to 120 nm) respectively. The experimentally determined values of both Rp and Δ Rp are more as compared with the values obtained using the TRIM theoretical program. Low temperature (4K) photoluminescence (PL) measurements of un‐implanted and H⁺ implanted samples show the passivation of intrinsic deep level defect EL2 and shallow acceptor impurity carbon by the low energy implanted hydrogen ions. The low energy hydrogen implantation may be used as a method of hydrogenation for passivation.     

Investigations on the Optical Properties of Undoped,Fluorine Doped and Antimony Doped Tin Oxide Films

Undoped, fluorine doped and antimony doped tin oxide films are prepared on quartz plates by Spray pyrolysis technique. The films grown at the optimum substrate temperature with different doping levels have been chosen for this study. Optical properties of these films are investigated in the entire UV-Visible -IR region (0.2 - 10 mikrom). The observed absorption edge lies at 3.65 eV for undoped tin oxide and on doping it shifts towards higher energies, which is due to the Moss - Burstein effect. For fluorine doping depending upon the fluorine concentration, the absorption edge lies in the range 3.9 - 4.14 eV and for antimony doping it lies in the range 3.82 - 4.1 eV. In the undoped tin oxide films the direct allowed transition occurs at 4.02 eV and indirect allowed transition occurs at 2.43 eV, whereas for fluorine doped tin oxide and antimony doped tin oxide films, the direct allowed transitions occur in the range 4.18 - 4.28 and 4.13 - 4.22 eV respectively and the indirect allowed transitions occur in the range 2.63 - 2.73 and 2.54 - 2.65 eV respectively. Optical properties near the plasma edge have been analyzed using Drude's theory. The dependence of effective mass on carrier concentration has been explained on the basis of nonparabolicity of the conduction band. The shift in the fermi energy, calculated on the basis of energy dependent effective mass, is consistent with the measured shift in the absorption edge.     

Optical, dielectric and microhardness studies on 1 0 0 directed ADP crystal

1 0 0 directed ammonium dihydrogen phosphate single crystal has been grown using the uniaxially solution-crystallization method of Sankaranarayanan–Ramasamy (SR). The size of the grown crystal is 40 mm in diameter and 50 mm in thickness. The grown crystals were characterized by UV–vis spectroscopy, Vickers hardness and dielectric studies. Comparing the 1 0 0 plane of the conventional method grown ADP crystal with 1 0 0 directed SR method grown ADP crystal, optical transparency, dielectric constant and Vickers hardness number are increased and dielectric loss is decreased in SR method grown crystal.     

The study of the changes in the thermal properties of <Emphasis Type="Italic">Labeo rohita</Emphasis> bones due to arsenic exposure

The paper presents the changes in the thermal properties of control, arsenic exposed and DMSA treated Labeo rohita bones by using thermo analytical techniques. The result shows that the mass loss due to the thermal decomposition occurs in three distinct steps due to loss of water, organic and inorganic materials. The arsenic exposed bones present a different thermal behaviour compared to the control bones. The residue masses are increased due to arsenic exposure, while the DMSA treatment reduces the residue mass level. These thermal characteristics can be used as a qualitative method to check the metal accumulation in samples.     

Forward dynamics applied to a three-dimensional continuum-mechanical model of the upper limb

This paper introduces, for the first time, a methodology to achieve a forward dynamics simulation of the musculoskeletal system using three-dimensional continuum-mechanical skeletal muscle models. This is achieved by coupling one- and three-dimensional skeletal muscle models. The feasibility of this methodology is demonstrated through a forward dynamics simulation of the upper limb involving the biceps and triceps muscle. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Enhancement of stability of growth,structural and NLO properties of KDP crystals due to additive along with seed rotation

Potassium Acetate (CH₃COOK) and Potassium Citrate (K₃C₆H₅O₇) as new additives were added into the potassium dihydrogen phosphate (KDP) solutions in different molar ratios. The metastable zone width and induction period with and without these additives were determined and compared. Dielectric measurements on pure and doped KDP crystals at various temperatures ranging from 313 to 423 K were carried out by the conventional parallel plate capacitor method which results low dielectric constant value dielectrics in doped crystals. The high resolution XRD studies show that CH₃COOK doped KDP crystal and K₃C₆H₅O₇ doped KDP crystal do not contain any internal structural grain boundaries and indicates that the crystalline perfection is very good. Moreover, the addition of these potassium additives improves the quality of the crystal and yields highly transparent crystals with well defined features. The effect of additives on the growth, nucleation kinetics, structural, NLO and optical properties has been investigated. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Size-mediated cytotoxicity of nanocrystalline titanium dioxide, pure and zinc-doped hydroxyapatite nanoparticles in human hepatoma cells

The evolution of the particle size distribution and the surface composition of silicon carbide and titanium carbide nanoparticle (NP) dispersions were studied. The pre-dispersions were prepared using two commonly used protocols for dispersion: stirring and sonication. Two dispersants were investigated (water and Pluronic F108 1?%) at two stages: pre-dispersion and during in vitro assays. Our data show that for each tested condition, different time-dependent results for the surface chemical composition as well as size and percentage of the agglomerates and the primary particles are observed. De-agglomeration and successive or simultaneous cleaning-wrapping cycles of the nanomaterial are observed and are related to the dispersion method and the medium as well as to the chemical stability of the NP surface. Biological response during in vitro assessment was also performed for one given pre-dispersion time condition and demonstrates that the preparation method significantly alters the results.