Jahn-Teller instability in C6H6+ and C6H6- revisited

The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that includes the JT coupling of the e_{1g} electronic ground state with the two e_{2g} vibrational modes: in-plane ring-bending and C-C bond-stretching. We obtain the JT couplings from density functional theory (DFT), which gives a JT energy lowering of 970 cm^{-1} in agreement with previous quantum chemistry calculations. We find a non-adiabatic solution for vibrational spectra and predict frequencies shifts of both the benzene cation and anion, and give a reinterpretation of the available experimental data.Comment: 6 pages, 3 figure

Design method and performance comparison of plenum and volute delivery systems for radial inflow turbines

Radial inflow turbines are the preferred architecture for energy extraction from the organic Rankine cycle and the supercritical CO Brayton cycle at smaller scales. For such turbines it is possible for fluid to be delivered to the first stage by either a volute or plenum delivery system. For high pressure supercritical CO turbines, there are no fully documented fluid delivery systems in literature and it remains unclear as to which architecture results in higher performance with the highly dense working fluid. The aim of this paper is to present a performance comparison between a new plenum based fluid delivery system and conventional volute for a 100 kW supercritical CO radial inflow turbine. Numerical simulations of the fluid delivery systems are conducted and compared in terms of flow uniformity, total pressure loss and entropy rise. It is demonstrated that fluid can be delivered to the stator vanes with a plenum style inlet for a radial inflow supercritical CO turbine without re-circulation regions and minimal total pressure loss. Entropy rise for the plenum is reduced more than tenfold in comparison to the volute, however fluid velocities are not matched and there is a periodic variation in in velocity generated by the multiple inlets

VAMP3 is associated with endothelial Weibel-Palade bodies and participates in their Ca2+-dependent exocytosis.

AbstractWeibel–Palade bodies (WPBs) are secretory organelles of endothelial cells that store the thrombogenic glycoprotein von Willebrand factor (vWF). Endothelial activation, e.g. by histamine and thrombin, triggers the Ca2+-dependent exocytosis of WPB that releases vWF into the vasculature and thereby initiates platelet capture and thrombus formation. Towards understanding the molecular mechanisms underlying this regulated WPB exocytosis, we here identify components of the soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) machinery associated with WPB. We show that vesicle-associated membrane protein (VAMP) 3 and VAMP8 are present on WPB and that VAMP3, but not VAMP8 forms a stable complex with syntaxin 4 and SNAP23, two plasma membrane-associated SNAREs in endothelial cells. By introducing mutant SNARE proteins into permeabilized endothelial cells we also show that soluble VAMP3 but not VAMP8 mutants comprising the cytoplasmic domain interfere with efficient vWF secretion. This indicates that endothelial cells specifically select VAMP 3 over VAMP8 to cooperate with syntaxin 4 and SNAP23 in the Ca2+-triggered fusion of WPB with the plasma membrane. This article is part of a Special Issue entitled: 11th European Symposium on Calcium

Evolution of deformations in medium-mass nuclei

Evolution of quadrupole deformations in $sd$ and $pf$ shell nuclei with mass A= 18$\sim$56 is studied by using deformed Skyrme Hartree-Fock (HF) model with pairing correlations. We point out that the quadrupole deformations of the nuclei with the isospin T=0 and T=1 show strong mass number dependence as a clear manifestation of dynamical evolution of deformation in nuclear many-body systems. The competition between the deformation driving particle-vibration coupling and the closed shell structure is shown in a systematic study of the ratios between the proton and neutron deformations in nuclei with T=$|$T$_z|$=1. Calculated quadrupole and hexadecapole deformations are compared with shell model results and available experimental data. A relation between the skin thickness and the intrinsic Q$_2$ moments is also discussed.Comment: 26 pages, 8figure

Determining phase transitions of layered oxides via electrochemical and crystallographic analysis

The chemical diffusion coefficient in LiNi1/3Mn1/3Co1/3O2 was determined via the galvanostatic intermittent titration technique in the voltage range 3 to 4.2 V. Calculated diffusion coefficients in these layered oxide cathodes during charging and discharging reach a minimum at the open-circuit voltage of 3.8 V and 3.7 V vs. Li/Li+, respectively. The observed minima of the chemical diffusion coefficients indicate a phase transition in this voltage range. The unit cell parameters of LiNi1/3Mn1/3Co1/3O2 cathodes were determined at different lithiation states using ex situ crystallographic analysis. It was shown that the unit cell parameter variation correlates well with the observed values for chemical diffusion in NMC cathodes; with a notable change in absolute values in the same voltage range. We relate the observed variation in unit cell parameters to the nickel conversion into the trivalent state, which is Jahn-Teller active, and to the re-arrangement of lithium ions and vacancies

Alternativas de diseño: arquitectura para el ciberespacio como estrategia de enseñanza Caso Sede Virtual 3D Interactiva Multiusuario para el Taller Virtual de las Américas

This article seeks to describe products of the course «Alternatives of Design 2005», that aims to prepare architects from the Master Studies Department of Computing in Architecture (LU Z-Maracaibo) by applying a methodology based on VR ML and Java Script, oriented to attain a proposal for: «Las Americas Virtual Design Studio».Este artículo se orienta a describir productos del curso «Alternativas de Diseño 2005» que persigue preparar arquitectos del Departamento de Maestría de Computación en Arquitectura (LUZ-Maracaibo) aplicando una metodología basada en VRML y Java Script orientada a alcanzar una propuesta para el «Taller de Diseño Virtual Las Américas»

Degeneracies when only T=1 two-body interactions are present

In the nuclear f_7/2 shell, the nucleon-nucleon interaction can be represented by the eight values E(J)=, J=0,1,...,7, where for even J the isospin is 1, and for odd J it is 0. If we set the T=0 (odd J) two-body matrix elements to 0 (or to a constant), we find several degeneracies which we attempt to explain in this work. We also give more detailed expressions than previously for the energies of the states in question. New methods are used to explain degeneracies that are found in {45}Ti (I=25/2- and 27/2-), {46}V (I=12^+_1 and 13^+_1, as well as I=13^+_2 and 15+), and {47}V (I=29/2- and 31/2-).Comment: 21 pages; RevTeX4. We have filled in some holes, mainly including more equations for the 44Ti Sectio

Crossover Between Universality Classes in the Statistics of Rare Events in Disordered Conductors

The crossover from orthogonal to the unitary universality classes in the distribution of the anomalously localized states (ALS) in two-dimensional disordered conductors is traced as a function of magnetic field. We demonstrate that the microscopic origin of the crossover is the change in the symmetry of the underlying disorder configurations, that are responsible for ALS. These disorder configurations are of weak magnitude (compared to the Fermi energy) and of small size (compared to the mean free path). We find their shape explicitly by means of the direct optimal fluctuation method.Comment: 7 pages including 2 figure

A population-based case-control study on social factors and risk of testicular germ cell tumours

Objectives Incidence rates for testicular cancer have risen over the last few decades. Findings of an association between the risk of testicular cancer and social factors are controversial. The association of testicular cancer and different indicators of social factors were examined in this study.<p></p> Design Case–control study.<p></p> Setting Population-based multicentre study in four German regions (city states Bremen and Hamburg, the Saarland region and the city of Essen).<p></p> Participants The study included 797 control participants and 266 participants newly diagnosed with testicular cancer of which 167 cases were classified as seminoma and 99 as non-seminoma. The age of study participants ranged from 15 to 69 years.<p></p> Methods Social position was classified by educational attainment level, posteducational training, occupational sectors according to Erikson-Goldthorpe-Portocarrero (EGP) and the socioeconomic status (SES) on the basis of the International SocioEconomic Index of occupational status (ISEI). ORs and corresponding 95% CIs (95% CIs) were calculated for the whole study sample and for seminoma and non-seminoma separately.<p></p> Results Testicular cancer risk was modestly increased among participants with an apprenticeship (OR=1.7 (95% CI 1.0 to 2.8)) or a university degree (OR=1.6 (95% CI 0.9 to 2.8)) relative to those whose education was limited to school. Analysis of occupational sectors revealed an excess risk for farmers and farm-related occupations. No clear trend was observed for the analyses according to the ISEI-scale.<p></p> Conclusions Social factors based on occupational measures were not a risk factor for testicular cancer in this study. The elevated risk in farmers and farm-related occupations warrants further research including analysis of occupational exposures.<p></p&gt

HD DVD substrates for surface enhanced Raman spectroscopy analysis : fabrication, theoretical predictions and practical performance

Commercial HD DVDs provide a characteristic structure of encoding pits which were utilized to fabricate cost efficiently large area SERS substrates for chemical analysis. The study targets the simulation of the plasmonic structure of the substrates and presents an easily accessible fabrication process to obtain highly sensitive SERS active substrates. The theoretical simulation predicted the formation of supermodes under optimized illumination conditions, which were verified experimentally. First tests of the developed SERS substrates demonstrated their excellent potential for detecting vitamin A and pro- vitamin A at low concentration levels