Modeling and Simulation of Damage Processes based on a Gradient-Enhanced Free Energy Function

Taking into account softening effects in connection with conventional inelastic material models can cause ill-posed boundary value problems. These problems can be established by obtaining no unique solution for the resulting algebraic system or by having a strong mesh dependence of the numerical results. This is the consequence of losing ellipticity of the governing field equations. A possible approach to solve these problems is to introduce a non-local field function in the model which includes an internal material length scale. For this purpose a gradient-enhanced free energy function is used for the current continuum damage model from which two variational equations are resulting. Calculations with less effort can be achieved due to the enhancement of the free energy function in comparison to other approaches. The mentioned model is applied to a material with locally varying damage properties (yield limits). Furthermore, the model is able to describe crack propagation in cases of completely damaged material. Therewith, a matrix material including precipitates, such as carbides, is modeled. This allows to investigate ship screws, which usually exhibit the mentioned composition, with regard to the influence of cavitation. Cavitation describes the implosion of risen vapor bubbles, whereby the impact on screws causes heavy damages which can lead to a complete destruction. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A network approach to the modelling of active magnetic bearings

The modelling of active magnetic bearings based on a network approach is considered. Unlike in the standard modelling approach, where a linearization of the current-force relation for the centred shaft position is used, network models permit to include the position dependence of the bearing force in the force model. This becomes necessary when model based controllers are used to stabilize a magnetically supported shaft in tracking applications.

The approach is based on the well known application of network models to magnetic circuits. Further simplifying assumptions are discussed which allow one to obtain a network with a limited number of lumped parameters describing the magnetic behaviour of a magnetic bearing. The modelling of a combined radial and axial bearing serves as an example for the application of the proposed approach. Furthermore, the fitting of the network based model to measured characteristic force curves is discussed. In this context, a method for including saturation effects in the model is sketched.     

Fast solvers with block‐diagonal preconditioners for linear FEM–BEM coupling

The purpose of this paper is to present optimal preconditioned iterative methods to solve indefinite linear systems of equations arising from symmetric coupling of finite elements and boundary elements. This is a block‐diagonal preconditioner together with a conjugate residual method and a preconditioned inner–outer iteration. We prove the efficiency of these methods by showing that the number of iterations to preserve a given accuracy is bounded independent of the number of unknowns. Numerical examples underline the efficiency of these methods. Copyright © 2008 John Wiley & Sons, Ltd.     

Proof of the local REM conjecture for number partitioning. II. Growing energy scales

We continue our analysis of the number partitioning problem with n weights chosen i.i.d. from some fixed probability distribution with density ρ. In Part I of this work, we established the so‐called local REM conjecture of Bauke, Franz and Mertens. Namely, we showed that, as n → ∞, the suitably rescaled energy spectrum above some fixed scale α tends to a Poisson process with density one, and the partitions corresponding to these energies become asymptotically uncorrelated. In this part, we analyze the number partitioning problem for energy scales α_n that grow with n, and show that the local REM conjecture holds as long as n^‐1/4α_n → 0, and fails if α_n grows like κn^1/4 with κ > 0. We also consider the SK‐spin glass model, and show that it has an analogous threshold: the local REM conjecture holds for energies of order o(n), and fails if the energies grow like κn with κ > 0. © 2008 Wiley Periodicals, Inc. Random Struct. Alg., 2009     

Spectroscopic characterization of molybdenum dinitrogen complexes containing a combination of di- and triphosphine coligands: 31P NMR analysis of five-spin systems

The three molybdenum-N2 complexes [Mo(N2)(dpepp)(depe)] (1), [Mo(N2)(dpepp)(dppe)] (2), and [Mo(N2)(dpepp)(1,2-dppp)] (3), all of which contain a combination of a bi- and a tridentate phosphine ligand, were prepared and investigated by vibrational and (31)P NMR spectroscopy. As a tridentate ligand bis(2-diphenylphosphinoethyl)phenylphosphine (dpepp) has been employed. The three different bidentate ligands are 1,2-bis(diethylphosphino)ethane (depe), 1,2-bis(diphenylphosphino)ethane (dppe), and R-(+)-1,2-bis(diphenylphosphino)propane (1,2-dppp). N-N as well as metal-N vibrations of 1-3 are identified and interpreted in terms of the geometric and electronic structures of the complexes. (31)P NMR spectra are recorded and fully analyzed. Moreover, correlation spectroscopy (COSY)-45 measurements are performed to determine the relative signs of coupling constants. Special attention is directed to a detection of different isomers and their (31)P NMR, as well as vibrational spectroscopic properties. The implications of the results for the area of synthetic nitrogen fixation with phosphine complexes are discussed.     

A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites

The development of novel anti-infectives requires unprecedented strategies targeting pathways which are solely present in pathogens but absent in humans. Following this principle, we developed inhibitors of lipoic acid ( LA ) salvage, a crucial pathway for the survival of LA auxotrophic bacteria and parasites but non-essential in human cells. An LA -based probe was selectively transferred onto substrate proteins via lipoate protein ligase (LPL) in intact cells, and their binding sites were determined by mass spectrometry. Probe labeling served as a proxy of LPL activity, enabling in situ screenings for cell-permeable LPL inhibitors. Profiling a focused compound library revealed two substrate analogs ( LAMe and C3 ) as inhibitors, which were further validated by binding studies and co-crystallography. Importantly, LAMe exhibited low toxicity in human cells and achieved killing of Plasmodium falciparum in erythrocytes with an EC₅₀ value of 15 μM, making it the most effective LPL inhibitor reported to date.     

Phosphino-Phosphination Reactions: Frustrated Lewis Pair Reactivity of Phosphino-Phosphonium Cations with Alkynes

The phosphino-phosphonium cations of the form [R₃PPR′₂]⁺ are labile and provide access to the constituent Lewis acidic and Lewis basic fragments. This permits frustrated Lewis pair-type addition reactions to alkynes, affording unprecedented phosphino-phosphination reactions and giving cations of the form [cis-R₃PCHC(R′′)PR′₂]⁺. This reactivity is further adapted to prepare several examples of a rare class of dissymmetric cis-olefin-linked bidentate phosphines.     

Non-affine structural evolution of soft colloidal crystalline latex films under stretching as observed via synchrotron X-ray scattering

A polymer dispersion consisting of soft latex spheres with a diameter of 135 nm was used to produce a crystalline film with face-centered cubic (fcc) packing of the spheres. Different from conventional small-molecule and hard-sphere colloidal crystals, the crystalline latex film in the present case is soft (i.e., easily deformable). The structural evolution of this soft colloidal latex film under stretching was investigated by in-situ synchrotron ultra-small-angle X-ray scattering. The film exhibits polycrystalline scattering behavior corresponding to fcc structure. Stretching results not only in a large deformation of the crystallographic structure but also in considerable nonaffine deformation at high draw ratios. The unexpected nonaffine deformation was attributed to slippage between rows of particles and crystalline grain boundaries. The crystalline structure remains intact even at high deformation, suggesting that directional anisotropic colloidal crystallites can be easily produced.     

PLD-assisted VLS growth of aligned ferrite nanorods, nanowires, and nanobelts-synthesis, and properties

We report here a systematic synthesis and characterization of aligned alpha-Fe2O3 (hematite), epsilon-Fe2O3, and Fe3O4 (magnetite) nanorods, nanobelts, and nanowires on alumina substrates using a pulsed laser deposition (PLD) method. The presence of spherical gold catalyst particles at the tips of the nanostructures indicates selective growth via the vapor-liquid-solid (VLS) mechanism. Through a series of experiments, we have produced a primitive "phase diagram" for growing these structures based on several designed pressure and temperature parameters. Transmission electron microscopy (TEM) analysis has shown that the rods, wires, and belts are single-crystalline and grow along <111>m or <110>h directions. X-ray diffraction (XRD) measurements confirm phase and structural analysis. Superconducting quantum interference device (SQUID) measurements show that the iron oxide structures exhibit interesting magnetic behavior, particularly at room temperature. This work is the first known report of magnetite 1D nanostructure growth via the vapor-liquid-solid (VLS) mechanism without using a template, as well as the first known synthesis of long epsilon-Fe2O3 nanobelts and nanowires.     

Phosphonium-borate zwitterions, anionic phosphines, and dianionic phosphonium-dialkoxides via tetrahydrofuran ring-opening reactions

Sterically demanding secondary phosphines and phosphides react with (THF)B(C(6)F(5))(3) (THF = tetrahydrofuran) to give the THF ring-opened compounds [R(2)PHC(4)H(8)OB(C(6)F(5))(3)] and [Mes(2)PC(4)H(8)OB(C(6)F(5))(3)Li(THF)(2)] (Mes = C(6)H(2)Me-2,4,6). These reactions also occur consecutively to give the double THF ring-opened compounds [Mes(2)P(C(4)H(8)OB(C(6)F(5))(3))(2)][Li(THF)(4)] and [t-Bu(2)P(C(4)H(8)OB(C(6)F(5))(3))(2)Li].