Evidence for an unconventional universality class from a two-dimensional dimerized quantum heisenberg model

The two-dimensional J-J' dimerized quantum Heisenberg model is studied on the square lattice by means of (stochastic series expansion) quantum Monte Carlo simulations as a function of the coupling ratio alpha=J'/J. The critical point of the order-disorder quantum phase transition in the J-J' model is determined as alpha_c=2.5196(2) by finite-size scaling for up to approximately 10 000 quantum spins. By comparing six dimerized models we show, contrary to the current belief, that the critical exponents of the J-J' model are not in agreement with the three-dimensional classical Heisenberg universality class. This lends support to the notion of nontrivial critical excitations at the quantum critical point.     

Multicanonical chain-growth algorithm

We present a temperature-independent Monte Carlo method for the determination of the density of states of lattice proteins that combines the fast ground-state search strategy of the new pruned-enriched Rosenbluth chain-growth method and multicanonical reweighting for sampling the complete energy space. Since the density of states contains all energetic information of a statistical system, we can directly calculate the mean energy, specific heat, Helmholtz free energy, and entropy for all temperatures. We apply this method to lattice proteins consisting of hydrophobic and polar monomers, and for the examples of sequences considered, we identify the transitions between native, globule, and random coil states. Since no special properties of heteropolymers are involved in this algorithm, the method applies to polymer models as well.     

Über die Affinitätsconstanten der mehrbasischen Säuren und der Estersäuren

Ohne Zusammenfassung     

A fundamental parameters approach including scattered radiation for mono-energetically excited samples in energy-dispersive x-ray fluorescence spectrometry

A fundamental parameters approach that incorporates data on scattered radiation is shown to be a useful tool for the determination of trace elements in light matrices. For thick, transparent samples, a computer program is developed that uses differetial intensity equations adjusted for decreasing geometric efficiency. Various organic and biological reference materials are analysed to assess the reliability of the procedure. A nested design for analysis of variance shows that major errors can originate from the deconvolution process and sample inhomogeneities in many cases. For loose powders, great care must be exercised to avoid errors caused by scatter from the sample cups. The program is also useful for alloys.     

Singlet-triplet transition tuned by asymmetric gate voltages in a quantum ring

Wave-function and interaction effects in the addition spectrum of a Coulomb-blockaded many-electron quantum ring are investigated as a function of asymmetrically applied gate voltages and magnetic field. Hartree and exchange contributions to the interaction are quantitatively evaluated at a crossing between states extended around the ring and states which are more localized in one arm of the ring. A gate tunable singlet-triplet transition of the two uppermost levels of this many-electron ring is identified at zero magnetic field.     

Traceability without uncertainty: current situation in the pharmaceutical industry

The current situation in the pharmaceutical industry is discussed, when the traceability of measurement (analytical) results to certified values of pharmacopoeial reference standards is required, without evaluating their uncertainties. It is shown that the evaluation of measurement uncertainty is necessary for understanding the level of confidence of the analytical results and their comparability, particularly during preparation and characterisation of the reference standards.Papers published in this section do not necessarily reflect the opinion of the Editors, the Editorial Board and the Publisher. Apart from exceptional circumstances, they are not submitted to the usual referee procedure and go essentially unaltered.     

Statistical investigations of interferences in graphite furnace atomic absorption spectroscopy

Summary Interferences in the flameless determination of cadmium using the HGA 72 were studied for HCl, HNO₃, H₂SO₄, HClO₄ and HF and found to be depending on different thermal pretreatment. The interferences of cations were much smaller than for anions. The results are discussed with respect to thermal stability as well as atomization rate of the compositions under investigation. Special emphasis is put upon the presence of interactions between interferents, which in some cases can be used to eliminate interferences.

---

Statistische Untersuchungen über Störungen bei der flammenlosen AtomabsorptionsspektralphotometrieII. Cadmium

Zusammenfassung Interferenzen, die bei der flammenlosen Bestimmung von Cadmium in der HGA 72 auftreten, wurden bei HCl, HNO₃, H₂SO₄, H₃PO₄, HClO₄ und HF studiert; die AbhÄngigkeit ihres Auftretens von der thermischen Vorbehandlung wird gezeigt. Interferenzen von Kationen sind kleiner. Die Ergebnisse werden im Hinblick auf die thermische StabilitÄt und die Atomisierungsgeschwindigkeit der Proben diskutiert. Besonders betont wird die Gegenwart von Wechselwirkungen zwischen Störungen, die manchmal auch benützt werden können, um Interferenzen auszuschalten.

Part I: Z. Anal. Chem. [10]     

Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers

Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nosé-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in the results, but serious quantitative differences using the Nosé-Hoover chain thermostat. For analyzing the deviations, we study different parameterizations of the Nosé-Hoover chain thermostat. Autocorrelations from molecular dynamics and Metropolis Monte Carlo runs are also investigated.     

Modelling and Estimation of Measurement Errors

Accreditation and Quality Assurance -