Analyticity of the density of electronic wavefunctions

We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in ${\mathbb R}^3$ away from the nuclei.Comment: 19 page

kmos: A lattice kinetic Monte Carlo framework

Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specificity of all elementary reactions allows a mapping onto a lattice of discrete active sites, can be addressed within the particularly efficient lattice kMC approach. To this end we describe the versatile kmos software package, which offers a most user-friendly implementation, execution, and evaluation of lattice kMC models of arbitrary complexity in one- to three-dimensional lattice systems, involving multiple active sites in periodic or aperiodic arrangements, as well as site-resolved pairwise and higher-order lateral interactions. Conceptually, kmos achieves a maximum runtime performance which is essentially independent of lattice size by generating code for the efficiency-determining local update of available events that is optimized for a defined kMC model. For this model definition and the control of all runtime and evaluation aspects kmos offers a high-level application programming interface. Usage proceeds interactively, via scripts, or a graphical user interface, which visualizes the model geometry, the lattice occupations and rates of selected elementary reactions, while allowing on-the-fly changes of simulation parameters. We demonstrate the performance and scaling of kmos with the application to kMC models for surface catalytic processes, where for given operation conditions (temperature and partial pressures of all reactants) central simulation outcomes are catalytic activity and selectivities, surface composition, and mechanistic insight into the occurrence of individual elementary processes in the reaction network.Comment: 21 pages, 12 figure

Blockwise SVD with error in the operator and application to blind deconvolution

We consider linear inverse problems in a nonparametric statistical framework. Both the signal and the operator are unknown and subject to error measurements. We establish minimax rates of convergence under squared error loss when the operator admits a blockwise singular value decomposition (blockwise SVD) and the smoothness of the signal is measured in a Sobolev sense. We construct a nonlinear procedure adapting simultaneously to the unknown smoothness of both the signal and the operator and achieving the optimal rate of convergence to within logarithmic terms. When the noise level in the operator is dominant, by taking full advantage of the blockwise SVD property, we demonstrate that the block SVD procedure overperforms classical methods based on Galerkin projection or nonlinear wavelet thresholding. We subsequently apply our abstract framework to the specific case of blind deconvolution on the torus and on the sphere

An investigation of the aerodynamic characteristics of a new general aviation airfoil in flight

A low speed airfoil, the GA(W)-2, - a 13% thickness to chord ratio airfoil was evaluated. The wing of a Beech Sundowner was modified at by adding balsa ribs and covered with aluminum skin, to alter the existing airfoil shape to that of the GA(W)-2 airfoil. The aircraft was flown in a flight test program that gathered wing surface pressures and wake data from which the lift drag, and pitching moment of the airfoil could be determined. After the base line performance of the airfoil was measured, the drag due to surface irregularities such as steps, rivets and surface waviness was determined. The potential reduction of drag through the use of surface coatings such as KAPTON was also investigated

Differential regulation of Ota and Otb, two primary glycine betaine transporters in the methanogenic archaeon Methanosarcina mazei go1

Methanogenic archaea accumulate glycine betaine in response to hypersalinity, but the regulation of proteins involved, their mechanism of activation and regulation of the corresponding genes are largely unknown. Methanosarcina mazei differs from most other methanoarchaea in having two gene clusters both encoding a potential glycine betaine transporter, Ota and Otb. Western blot as well as quantitative real-time PCR revealed that Otb is not regulated by osmolarity. On the other hand, cellular levels of Ota increased with increasing salt concentrations. A maximum was reached at 300-500 m M NaCl. Ota concentrations reached a maximum 4 h after an osmotic upshock. Hyperosmolarity also caused an increase in cellular Ota concentrations. In addition to osmolarity Ota expression was regulated by the growth phase. Expression of Ota as well as transport of betaine was downregulated in the presence of glycine betaine. Copyright (c) 2007 S. Karger AG, Basel

A system for production of defective interfering particles in the absence of infectious influenza A virus

<div><p>Influenza A virus (IAV) infection poses a serious health threat and novel antiviral strategies are needed. Defective interfering particles (DIPs) can be generated in IAV infected cells due to errors of the viral polymerase and may suppress spread of wild type (wt) virus. The antiviral activity of DIPs is exerted by a DI genomic RNA segment that usually contains a large deletion and suppresses amplification of wt segments, potentially by competing for cellular and viral resources. DI-244 is a naturally occurring prototypic segment 1-derived DI RNA in which most of the PB2 open reading frame has been deleted and which is currently developed for antiviral therapy. At present, coinfection with wt virus is required for production of DI-244 particles which raises concerns regarding biosafety and may complicate interpretation of research results. Here, we show that cocultures of 293T and MDCK cell lines stably expressing codon optimized PB2 allow production of DI-244 particles solely from plasmids and in the absence of helper virus. Moreover, we demonstrate that infectivity of these particles can be quantified using MDCK-PB2 cells. Finally, we report that the DI-244 particles produced in this novel system exert potent antiviral activity against H1N1 and H3N2 IAV but not against the unrelated vesicular stomatitis virus. This is the first report of DIP production in the absence of infectious IAV and may spur efforts to develop DIPs for antiviral therapy.</p></div

Crystal water induced switching of magnetically active orbitals in CuCl2

The dehydration of CuCl2*2(H2O) to CuCl2 leads to a dramatic change in magnetic behavior and ground state. Combining density functional electronic structure and model calculations with thermodynamical measurements we reveal the microscopic origin of this unexpected incident -- a crystal water driven switching of the magnetically active orbitals. This switching results in a fundamental change of the coupling regime from a three-dimensional antiferromagnet to a quasi one-dimensional behavior. CuCl2 can be well described as a frustrated J1-J2 Heisenberg chain with ferromagnetic exchange J1 and J2/J1 ~ -1.5 for which a helical ground state is predicted.Comment: 6 pages, 5 figures, 1 table (PRB, accepted

Impact of elasticity on the piezoresponse of adjacent ferroelectric domains investigated by scanning force microscopy

As a consequence of elasticity, mechanical deformations of crystals occur on a length scale comparable to their thickness. This is exemplified by applying a homogeneous electric field to a multi-domain ferroelectric crystal: as one domain is expanding the adjacent ones are contracting, leading to clamping at the domain boundaries. The piezomechanically driven surface corrugation of micron-sized domain patterns in thick crystals using large-area top electrodes is thus drastically suppressed, barely accessible by means of piezoresponse force microscopy