Weighted overconstrained least-squares mixed finite elements for hyperelasticity

The present contribution aims to improve the least-squares finite element method (LSFEM) with respect to the approximation quality in hyperelasticity. We consider a geometrically nonlinear elastic setup and here especially bending dominated problems. Compared with other variational approaches as for example the Galerkin method, the main drawback of least-squares formulations is the unsatisfying approximation quality in terms of accuracy and robustness of especially lower-order elements, see e.g. SCHWARZ ET AL. [1]. In order to circumvent these problems, we introduce an overconstrained first-order stress-displacement system with suited weights. For the interpolation of the unknowns standard polynomials for the displacements and vector-valued Raviart-Thomas functions for the approximation of the stresses are used. Finally, a numerical example is presented in order to show the improvement of performance and accuracy. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Comparison of a mixed least-squares formulation using different approximation spaces

The main goal of the present work is the comparison of the performance of a least-squares mixed finite element formulation where the solution variables (displacements and stresses) are interpolated using different approximation spaces. Basis for the formulation is a weak form resulting from the minimization of a least-squares functional, compare e.g. [1]. As suitable functions for standard interpolation polynomials of Lagrangian type are chosen. For the conforming discretization of the Sobolev space vector-valued Raviart-Thomas interpolation functions, see also [2], are used. The resulting elements are named as P_mP_k and RT_mP_k. Here m (stresses) and k (displacements) denote the approximation order of the particular interpolation function. For the comparison we consider a two-dimensional cantilever beam under plain strain conditions and small strain assumptions. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Computational characterization of magneto-electric composites: the role of ferroelectric pre-polarization

The interaction between electric and magnetic fields enables smart devices which can find applications in sensor technology and data storage. Materials showing magneto-electric (ME) coupling combine different ferroic characteristics. In the present contribution we focus on composites, which combine ferroelectric and ferromagnetic phases due to strain couplings, such that they generate a strain-induced ME coupling. We derive a two-scale homogenization approach for the determination of effective properties in consideration of microscopic morphologies. Furthermore, we demonstrate the strong influence of ferroelectric polarization states on the ME-coefficient by modeling the switching of remanent polarizations on the microscale. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Simulation of Atomic Force Microscopy for investigating BaTiO3 and LiMn2O4 nanostructures based on Phase Field Approach

Atomic Force Microscopy (AFM) probes the surface features of specimens using an extremely sharp tip scanning the sample surface while the force is applied. AFM is also widely used for investigating the electrically non-conductive materials by applying an electric potential on the tip. Piezoresponse Force Microscopy (PFM) and Electrochemical Strain Microscopy (ESM) are variants of AFM for different materials. Both PFM and ESM signals are obtained by observing the displacement of the tip when applying electric fields during the scanning process. The PFM technique is based on converse piezoelectric effect of ferroelectrics and the ESM technique is based on electrochemical coupling in solid ionic conductors. In this work, two continuum-mechanical formulations for simulation of PFM and ESM are discussed. In the first model, for PFM simulation, a phase field approach based on the Allen-Cahn equation for non-conserved order parameters is employed for ferroelectrics. Here, the polarization vector is chosen as order parameter. Since ferroelectrics have highly anisotropic properties, this model accounts for transversely isotropic symmetry using an invariant formulation. The polarization switching behavior under the electric field will be discussed with some numerical examples. In the simulation of ESM, we employ a constitutive model based on the work of Bohn et al. [8] for the modeling of lithium manganese dioxide LiMn₂O₄ (LMO). It simulates the deformation of the LMO particle according to an applied voltage and the evolution of lithium concentration after removing a DC pulse. The modeling results are compared to experimental data. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Investigating Membrane-Mediated Antimicrobial Peptide Interactions with Synchrotron Radiation Far-Infrared Spectroscopy

Synchrotron radiation-based Fourier transform infrared spectroscopy enables access to vibrational information from mid over far infrared to even terahertz domains. This information may prove critical for the elucidation of fundamental bio-molecular phenomena including folding-mediated innate host defence mechanisms. Antimicrobial peptides (AMPs) represent one of such phenomena. These are major effector molecules of the innate immune system, which favour attack on microbial membranes. AMPs recognise and bind to the membranes whereupon they assemble into pores or channels destabilising the membranes leading to cell death. However, specific molecular interactions responsible for antimicrobial activities have yet to be fully understood. Herein we probe such interactions by assessing molecular specific variations in the near-THz 400–40 cm⁻¹ range for defined helical AMP templates in reconstituted phospholipid membranes. In particular, we show that a temperature-dependent spectroscopic analysis, supported by 2D correlative tools, provides direct evidence for the membrane-induced and folding-mediated activity of AMPs. The far-FTIR study offers a direct and information-rich probe of membrane-related antimicrobial interactions.     

Comparative 11A structure of two molluscan hemocyanins from 3D cryo-electron microscopy

Hemocyanins are giant extracellular proteins that transport oxygen in the hemolymph of many molluscs. Molluscan hemocyanins are cylindrical decamers or didecamers of a 350-400 kDa subunit that contains seven or eight different covalently linked globular functional units (FUs), arranged in a linear manner. Each FU carries a single copper active site and reversibly binds one dioxygen molecule. As a consequence, the decamer can carry up to 70 or 80 O(2) molecules. Although complete sequence information is now available from several molluscan hemocyanins, many details of the quaternary structure are still unclear, including the topology of the 10 subunits within the decamer. Here we show 3D reconstructions from cryo-electron micrographs of the hemocyanin decamer of Nautilus pompilius (Cephalopoda) and Haliotis tuberculata (Gastropoda) at a resolution of 11A (FSC(1/2-bit) criterion). The wall structure of both hemocyanins is very similar and shows, as in previous reconstructions, three tiers with 20 functional units each that encircle the cylinder wall, and the 10 oblique minor and major wall grooves. However, the six types of wall FUs of the polypeptide subunit, termed a-b-c-d-e-f, are now for the first time individually discernable by their specific orientation, shape, and connections. Also, the internal collar complex of the decamers shows superior resolution which, in this case, reveals striking differences between the two hemocyanins. The five arcs (FU-g pairs) of the central collar (in both hemocyanins) and the five slabs (FU-h pairs) of the peripheral collar (only present in Haliotis hemocyanin), as well as their connections to the wall and to each other are now more clearly defined. The arc is attached to the wall through a feature termed the anchor, a previously undescribed structural element of the hemocyanin wall.     

Palladium nanoparticles on modified cellulose as a novel catalyst for low temperature gas reactions

Cellulose - Palladium was incorporated into carboxymethylated cellulose fibers as a support, thereby becoming an efficient and stable catalyst for low temperature gas phase reaction. Thus, NO was...     

Cell Tracking with Caged Xenon: Using Cryptophanes as MRI Reporters upon Cellular Internalization

Caged xenon has great potential in overcoming sensitivity limitations for solution‐state NMR detection of dilute molecules. However, no application of such a system as a magnetic resonance imaging (MRI) contrast agent has yet been performed with live cells. We demonstrate MRI localization of cells labeled with caged xenon in a packed‐bed bioreactor working under perfusion with hyperpolarized‐xenon‐saturated medium. Xenon hosts enable NMR/MRI experiments with switchable contrast and selectivity for cell‐associated versus unbound cages. We present MR images with 10³‐fold sensitivity enhancement for cell‐internalized, dual‐mode (fluorescence/MRI) xenon hosts at low micromolar concentrations. Our results illustrate the capability of functionalized xenon to act as a highly sensitive cell tracer for MRI detection even without signal averaging. The method will bridge the challenging gap for translation to in vivo studies for the optimization of targeted biosensors and their multiplexing applications.