Spin domains generate hierarchical ground state structure in J = +/-1 spin glasses

Unbiased samples of ground states were generated for the short-range Ising spin glass with J(ij) = +/-1, in three dimensions. Clustering the ground states revealed their hierarchical structure, which is explained by correlated spin domains, serving as cores for macroscopic zero energy "excitations."     

A QR Decomposition for Matrix Pencils

This paper describes an efficient and numerically stable modification of the QR decomposition for solving a parametric set of linear least squares problems with a parametric matrix A + B for several values of the parameter . The method is demonstrated on a typical application.     

MO-LCAO-Berechnungen an schwefelhaltigen π-Elektronensystemen

Zusammenfassung Mercaptosubstituierte Ionen von Schwefelheterocyclen, die iso--elektronisch mit dem Mercaptotropyliumion sind, zeigen mehrere charakteristische Absorptionsmaxima im Ultravioletten, die sich mehr oder weniger von den Absorptionen der unsubstituierten Heterocyclen unterscheiden. Diese Verbindungen werden durch Protonierung iso--elektronischer Thiotropene erhalten. Halbempirische SCF-LCI-Rechnungen mit früher abgeleiteten Parametern geben die experimentellen Ergebnisse gut wieder. Der Einfluß einer Methylsubstitution am exocyclischen Schwefel läßt sich durch eine Änderung des Parameters U _s abschätzen.

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MO-LCAO-calculations on sulfur containing -electron systemsXX. PPP-calculations on the mercapto-tropylium ion and iso--electronic sulfur-heterocycles

Iso--electronic thiotropones are converted by means of protonisation into mercaptosubstituted ions of the analogous heterocycles. These ions show various characteristic absorption maxima in the UV-region. Semiempirical SCF-LCI-calculations using parameters derived formerly reflect the experimental results satisfactory. By appropriate adjustment of the parameter U _s it is possible to estimate the influence of methyl substitution on the exocyclic sulfur atom.

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Résumé Des thiotropones isolélectroniques sont par protonation converties en ions mercapto-substitués des hétérocycles correspondants. Ces ions présentent différents maxima d'absorption caractéristiques dans le spectre U.V. Des calculs semi-empiriques SCF-LCI, utilisant des paramètres précédemment obtenus, reflètent d'une manière satisfaisante les résultats expérimentaux. Par un ajustement convenable du paramètre U _s il est possible d'estimer l'influence de la substitution méthylique sur l'atome de soufre exocyclique.

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19. Mitteilung: Hartmann, H., u. J. Fabian (im Druck).     

Environmental exposure assessment framework for nanoparticles in solid waste

Information related to the potential environmental exposure of engineered nanomaterials (ENMs) in the solid waste management phase is extremely scarce. In this paper, we define nanowaste as separately collected or collectable waste materials which are or contain ENMs, and we present a five-step framework for the systematic assessment of ENM exposure during nanowaste management. The framework includes deriving EOL nanoproducts and evaluating the physicochemical properties of the nanostructure, matrix properties and nanowaste treatment processes as well as transformation processes and environment releases, eventually leading to a final assessment of potential ENM exposure. The proposed framework was applied to three selected nanoproducts: nanosilver polyester textile, nanoTiO₂ sunscreen lotion and carbon nanotube tennis racquets. We found that the potential global environmental exposure of ENMs associated with these three products was an estimated 0.5–143 Mg/year, which can also be characterised qualitatively as medium, medium, low, respectively. Specific challenges remain and should be subject to further research: (1) analytical techniques for the characterisation of nanowaste and its transformation during waste treatment processes, (2) mechanisms for the release of ENMs, (3) the quantification of nanowaste amounts at the regional scale, (4) a definition of acceptable limit values for exposure to ENMs from nanowaste and (5) the reporting of nanowaste generation data.     

Precipitates originating from tungsten crucible parts in AlN bulk crystals grown by the PVT method

In order to evaluate the possible involvement of crucible materials in the growth of AlN bulk crystals grown by physical vapor transport, we applied growth conditions with a high vertical thermal gradient and hence high supersaturation of aluminum vapor. Under these conditions, precipitates formed causing diffuse grayish substructures at the initial growth interface and in the crystal body, decorating dislocations. Electron microscopy studies revealed that the precipitates are elongated, single‐phase particles with sizes of 50–500 nm of commensurate structure, oriented along the <110> direction. Chemical analysis of the precipitates showed tungsten as well as carbon and oxygen. The lattice parameters of the precipitates are in close agreement to hexagonal tungsten hemicarbide (W₂C). The possible transport from the tungsten parts and its conversion into tungsten hemicarbide precipitates is discussed. We thus conclude that the W₂C precipitates may contribute to the decoration of dislocations, even in growth with moderate thermal gradients.     

Actual Isothermal Effects of Water‐Filtered Infrared A‐Irradiation

In this study, the athermal effects of water‐filtered infrared A (wIRA)‐irradiation (780–1400 nm) on human dermal fibroblasts were investigated. For this purpose, cells were exposed to wIRA‐irradiation (178 mW cm^?2 for 1 h), while a sophisticated experimental setup prevented warming of the samples exceeding 0.1°C. The investigated parameters were the formation of reactive oxygen species (ROS), mitochondrial membrane potential and superoxide release, protein oxidation, proliferation rate, as well as intracellular Ca²⁺‐release in single cells, most of them quantified via fluorescence microscopy and fluorimetric techniques. The existence of actual athermal wIRA‐effects is still intensively discussed, since their detection requires a careful experimental setup and both efficient and powerful temperature regulation of the exposed samples. Here, we can definitively show that some of the supposed athermal wIRA‐effects may be rather artifacts, since wIRA did not reveal any impact on the above mentioned parameters—as long as the temperature of the exposed cells was carefully maintained. Though, we were able to identify an athermal DNA‐protective wIRA‐effect, since the induced DNA damage (quantified via 8‐Oxo‐G‐formation) was significantly decreased after a subsequent UVB‐exposure. These results suggest that many of the supposed athermal wIRA‐effects can be induced by pure warming of the samples, independent from any wIRA‐irradiation.     

An exactly solvable model for the large polaron

We present an exactly diagonalizable model Hamiltonian for the large polaron derived by analyzing the variational ansatz by Haga-Larsen (HL) for the Fröhlich Hamiltonian. The lowest energy eigenvalue of the model Hamiltonian for fixed wave numbers reproduces the energy of the variational ansatz by Haga-Larsen and is, therefore, an upper bound with respect to the corresponding energy eigenvalue of the Fröhlich Hamiltonian. This is valid for any momentum which is proven by extending the Haga-Larsen approach. Furthermore, since all integrations can be performed analytically, the model Hamiltonian is easily tractable. The energy eigenvalue spectrum of the model Hamiltonian is studied below and above the phonon-emission threshold. The quality of the model Hamiltonian is determined by the variational ansatz of Haga and Larsen. Incorporating an improved energy-momentum relation, a generalized model Hamiltonian is derived possessing a larger validity range with respect to the coupling strength. Furthermore, a second exactly diagonalizable model Hamiltonian based on improved Wigner-Brillouin perturbation theory due to Warmenbol, Peeters, and Devreese (WPD) is presented. It is briefly demonstrated that one is able to construct all mentioned model Hamiltonians also in the 2D polaron problem. In contrast to the 3D case, where the HL-type model Hamiltonian possesses the higher quality for any momentum, in the 2D case, it works well only for small momenta. For large momenta, only the WPD-type model Hamiltonian describes the energy-momentum relation correctly. We demonstrate the usefulness of the model Hamiltonian concept by exactly calculating the one-electron Green’s function for all mentioned model Hamiltonians and comment why significant advantages of the model Hamilton concept for the treating of low-dimensional systems (planar semiconducting quantum-well structures) can be expected.