Search results for "upe"

Three-dimensional Simulations from Supernovae to Their Supernova Remnants: The Dynamical and Chemical Evolution of Supernova 1987A

2020

Charged oxygen interstitials in corundum: first principles simulations

2016

Combining supercell models and hybrid B3PW exchange-correlation functionals, ab initio simulations on quasi-stable configurations of interstitial ions in α-Al2O3 (corundum) crystals and possible migration trajectories have been modelled. We have studied crystalline distortion around migrating including interatomic distances and the effective atomic charges, as well as redistributions of the electronic density. Unlike neutral interstitial atom Oi studied by us previously, migrating ion does not form dumbbells with the nearest regular oxygen ions, due to the strong Coulomb interaction with the nearest cations as well as stronger repulsion between and adjacent regular ions. We have also estima…

Simultaneous measurement of rotational and translational diffusion by forced Rayleigh scattering. Colloid spheres in suspension

1996

Abstract It is shown that the technique of forced Rayleigh scattering, traditionallyemployed to probe translational diffusion, can be employed to probe rotational diffusion as well. Thus with a single experiment both quantities are measured. The system under investigation is colloid spheres suspended in a glass-forming liquid. Furthermore, it is shown that the Stokes-Einstein and Debye-Stokes-Einstein relations for translational and rotational diffusion, respectively, are valid for spherical colloid particles in a supercooled liquid matrix in the vicinity of the glassy state.

Size Dependence of Tracer Diffusion in Supercooled Liquids

1996

We have determined by forced Rayleigh scattering the diffusion coefficients D of several photochromic tracers with van der Waals radii between 0.38 and 8 nm (the largest ones being photolabeled polystyrene micronetworks) in 10 glass-forming liquids at temperatures between the glass temperature Tg and ∼1.2Tg. The results were analyzed in terms of power law plots, D(T) ∝ T/η(T)ξ, where η is the solvent shear viscosity, and temperature shifts, D(T) ∝ T/η(T + ΔT). The shift ΔT was related with the width of the rotational correlation time distribution via the time−temperature superposition principle.

Superradiance and Exciton (De)localization in Light-Harvesting Complex II from Green Plants?

2002

Fluorescence quantum yield and fluorescence lifetime measurements were performed on trimeric light-harvesting complex II (LHCII) from spinach in the temperature range 7−293 K. From the results the radiative rate was calculated, which is related to the amount of delocalization of excitations over different pigments because of intermolecular interactions. The emitting dipole strength of LHCII is very similar to that of unbound Chl a, and it appears to be almost independent of temperature. The apparent increase of the radiative rate upon lowering the temperature can largely be explained by the shrinking of the sample. It is concluded that at all temperatures the amount of exciton delocalizatio…

2021

We report on the thermodynamic, structural, and dynamic properties of a recently proposed deep eutectic solvent, formed by choline acetate (ChAc) and urea (U) at the stoichiometric ratio 1:2, hereinafter indicated as ChAc:U. Although the crystalline phase melts at 36–38 °C depending on the heating rate, ChAc:U can be easily supercooled at sub-ambient conditions, thus maintaining at the liquid state, with a glass–liquid transition at about −50 °C. Synchrotron high energy x-ray scattering experiments provide the experimental data for supporting a reverse Monte Carlo analysis to extract structural information at the atomistic level. This exploration of the liquid structure of ChAc:U reveals th…

Study of percolation and clustering in supercritical water-CO2 mixtures

2008

The microscopic structure of supercritical water-CO(2) mixture is investigated by neutron diffraction experiments exploiting the isotopic HD substitution. The investigated water reach mixtures are in the liquidlike region of the phase diagram, according to the behavior of the radial distribution functions, yet a reduction of the average number of hydrogen bonds, compared to equivalent states of pure water, is found. As a consequence, the average dimension of water clusters is reduced and the system stays below the percolation threshold. These results, along with the shift of the main peaks of the site-site radial distribution functions, suggest that the excess volume in these supercritical …

Coordination behavior of sulfathiazole. Crystal structure of [Cu (sulfathiazole) (py)3Cl] superoxide dismutase activity

1995

Abstract The preparation, spectroscopic, magnetic properties, and crystal structure of [Cu(stzxpy) 3 Cl] (stz − stands for the deprotonated form of sulfathiazole, 4-amino-N-2-thiazolylbencenosulfonamide) are reported. Crystals are orthorhombic, space group Pbca, with cell constants a = 15.834(2), b = 17.512(4), and c = 18.79(2) A, and Z = 8. The structure was solved and refined to R = 0.041 (R W = 0.040). The structure consists of mononuclear units linked via hydrogen bonds to form the tridimensional pyramid. The geometry of CuN3N*NCl chromophore is distorted square-pyramid. The superoxide-dismutase mimetic activity of the compound is measured and compared with those of the SOD enzyme, the …

Role of the central gold atom in ligand-protected biicosahedral Au 24 and Au25 clusters

2013

The crystal structures of the ligand-protected clusters [Au24(PPh3)10(SC2H4Ph)5Cl2]+ and [Au25(PPh3)10(SC2H4Ph)5Cl2]2+ have been elucidated recently, and they comprise the same biicosahedral structural motif for the Au core. The only difference is the central Au atom joining two icosahedra which is absent in the Au24 cluster. On the basis of density functional simulations, we have evaluated the structural, electronic, optical, and vibrational properties of the clusters in question with a full presentation for the thiolate and phosphine side groups. Our spherical harmonics analysis of the electronic structure shows that the chemical stability of both clusters can be understood based on an 8 …

Vibrational effects in Na2( , v′)+Na(3p3/2) associative ionization

1999

Abstract Associative ionizing Na2( A 1 Σ + u , v′)+Na(3p3/2) collisions have been studied in a single supersonic beam with respect to the influence of the initial vibrational excitation of the molecules on the reaction efficiency. An enhancement of trimer ion yield of nearly one order of magnitude has been observed as the vibrational excitation increases from v′=0 to v′=14.