Search results for "ACTIVATION"
showing 10 items of 2079 documents
Quantum chemical calculations of the electron center diffusion in MgO crystals
1996
Large-scale quantum chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F + and F centers in MgO crystals have been done. The atomic configurations for 224-site cluster and charge density distribution are analyzed for the equilibrium and saddle-point configurations during the defect hops. The relevant activation energy for diffusion increases monotonically in the series V a → F + → F center.
CASSCF/CASPT2 analysis of the fragmentation of H2 on a Pd4 cluster
2009
Two reactive pathways are described for the dissociative adsorption of a hydrogen molecule on a Pd4 pyramidal cluster, by using DFT/B3LYP and CASSCF/CASPT2 computational methods. Because of the different spin multiplicities of the cluster in the initial and final states, the reaction proceeds through a spin multiplicity change, which occurs close to the transition states. The activation energy values are very similar when the DFT method is used, whereas the CASPT2 calculations predict that the concerted mechanism is disfavored. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Interplay between spin crossover and proton migration along short strong hydrogen bonds
2021
The iron(ii) salt [Fe(bpp)2](isonicNO)2·HisonicNO·5H2O (1) (bpp = 2,6-bis(pyrazol-3-yl)pyridine; isonicNO = isonicotinate N-oxide anion) undergoes a partial spin crossover (SCO) with symmetry breaking at T1 = 167 K to a mixed-spin phase (50% high-spin (HS), 50% low-spin (LS)) that is metastable below T2 = 116 K. Annealing the compound at lower temperatures results in a 100% LS phase that differs from the initial HS phase in the formation of a hydrogen bond (HB) between two water molecules (O4W and O5W) of crystallisation. Neutron crystallography experiments have also evidenced a proton displacement inside a short strong hydrogen bond (SSHB) between two isonicNO anions. Both phenomena can al…
Determination of Platinum-Group Elements (PGE) from catalytic converters in soil by means of docimasy and INAA.
1996
The nickelsulfide fire assay (docimasy) for the enrichment of platinum-group elements (PGEs) has been modified for the use with small samples and combined with instrumental neutron-activation analysis (INAA). This procedure has been applied to the determination of PGEs exhausted from catalytic converters and deposited in soil near the Wiesbadener Kreuz (highway A3, Frankfurt-Koln). Our results show a considerable enhancement of the Pt (up to 330 ng/g), Pd (6.6 ng/g) and Rh (7.5 ng/g) contents close to the highway.
Test of multielement analysis of bone samples using instrumental neutron activation analysis (INAA) and anti-Compton spectrometry
1997
INAA and anti-Compton spectrometry has been employed in the analysis of test bone samples. Validity and accuracy of the method were checked by the use of two biological reference materials procured from the National Institute of Standards and Technology, USA (NIST) and the International Atomic Energy Agency, Austria (IAEA). NIST 1486 Bone Meal (ca. 200–800 mg) and A-11 Milk Powder (ca. 200–600 mg) samples were irradiated in the 100 kW TRIGA Mainz reactor. Concentrations of 13 elements in both biological reference materials have been determined and were found in good agreement with the certified and provisional values.
Determination of gunshot residues by neutron activation analysis
1973
Systematic investigations of gunshot residues, deposited around the bullet hole, have been carried out. The traces were produced by firing on filter papers from distances of 5 to 200 cm using one rifle and three pistols as arms. Antimony, lead and barium were quantitatively determined after irradiating the samples in the nuclear reactor TRIGA Mainz by measurement of gamma-lines of122mSb,122Sb,207mPo and139Ba. The determinations were made purely instrumentally and-where the half lives were long enough-also after chemical separation of the nuclides. The amount of the elements were determined in dependence of the firing distance and of the area around the bullet hole.
Ionic conductivity in monophasic Ag2xNa2(1 − x)ZnSiO4 materials with 0 ≤ x ≤ 1
1996
Abstract Solid solution samples Ag 2 x Na 2(1 − x ) ZnSiO 4 with 0 ≤ x ≤ 1 have been prepared by heat treating powder mixtures of Na 2 ZnSiO 4 and Ag 2 ZnSiO 4 at 300 °C and characterised by X-ray powder diffraction. The ionic conductivity of the solid solution has been determined as a function of composition and temperature by means of impedance measurements. The ionic conductivity of the mixed-mobile ion compositions (0 ≤ x ≤ 1) shows no substantial deviation from the mutually similar conductivities of the end compositions Na 2 ZnSiO 4 and Ag 2 ZnSiO 4 , and neither activation energy nor conductivity pre-factor varies significantly with composition. The results indicate that the mixed-alk…
Determination of the stoichiometry of mixed microcrystals K x Cs y ZnCl 4 using instrumental neutron activation analysis
1998
Instrumental neutron activation analysis (INAA) has been employed as an absolute method for the determination of the stoichiometry of mixed microcrystals KxCsyZnCl4 with a weight ranging between 20 and 50 μg. The reliability of the method has been checked with the pure substances KCl, NaCl, CsCl and RbCl, for which the mean value of the ratio Cl/X was found to be 1.04 (3).
Non-exponential relaxation in disordered materials: Phenomenological correlations and spectrally selective experiments
1998
Abstract In most glass-forming materials external perturbations are relaxed in a non-exponential fashion. It is shown that the degree of non-exponentiality is phenomenologically correlated with the departure from simple thermally activated behavior as measured by the fragility index m. In model glass formers such as the Ge-As-Se ternary alloy, and to some degree for amorphous materials in general, the correlations with these properties are observed also for other characteristic features. These include the specific heat step and the aging kinetics in the glass transformation range. While phenomenological correlations have proven very useful for rationalizing the properties of many glass form…
Chronological development of element concentrations in grapes during growth and ripeness and during fermentation of must determined by instrumental n…
2014
Abstract The chronological development of element concentrations during growth and ripeness of grapes described in the literature has only been concerned with the macro elements Mg, K, and Ca. Concentrations of trace elements in must are only described as a snapshot at the end of the ripeness. Therefore, the motivation for the present work was to accompany the growth and the ripening process of grapes successively by systematically determining element concentrations in grapes of Riesling and Cabernet Sauvignon by neutron-activation analyses. While for a number of elements, the concentrations in the grapes increased as a function of grape development (e.g., Na, K, Rb, Al), other concentratio…