Parallel simulation of large scale multibody systems

Virtual prototyping plays an ever increasing role in the engineering disciplines. Nowadays, engineers can rely on powerful tools like object oriented modeling languages, e.g., Modelica. Models written in this language can be simulated by open source software as well as commercial tools. The advantage of this approach is that the engineers can concentrate themselves on modeling, whereas the numerical intricacies of the simulation are handled by the software. On the other hand the simulations are usually slower than implementations which are parallelized and optimized manually. This can lead to computation times which are infeasible in practice, e.g., when a real time simulation is necessary for a hardware-in-the-loop simulation. In this contribution we are concerned with speeding up such automated simulations by parallelization (on desktop hardware as well as HPC systems). We examine the parallelism across the system approaches. Additionally, the influence of the problem formulation on the simulation time is discussed. The implemented methods are demonstrated on engineering examples. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

pH Tuning of Water-Soluble Arylazopyrazole Photoswitches

Arylazopyrazoles are an emerging class of photoswitches with redshifted switching wavelength, high photostationary states, long thermal half-lives and facile synthetic access. Understanding pathways for a simple modulation of the thermal half-lives, while keeping other parameters of interest constant, is an important aspect for out-of-equilibrium systems design and applications. Here, it is demonstrated that the thermal half-life of a water-soluble PEG-tethered arylazo-bis(o-methylated)pyrazole (AAP) can be tuned by more than five orders of magnitude using simple pH adjustment, which is beyond the tunability of azobenzenes. The mechanism of thermal relaxation is investigated by thorough spectroscopic analyses and density functional theory (DFT) calculations. Finally, the concepts of a tunable half-life are transferred from the molecular scale to the material scale. Based on the photochromic characteristics of E- and Z-AAP, transient information storage is showcased in form of light-written patterns inside films cast from different pH, which in turn leads to different times of storage. With respect to prospective precisely tunable materials and time-programmed out-of-equilibrium systems, an externally tunable half-life is likely advantageous over changing the entire system by the replacement of the photoswitch.     

Polymer Transformers: Interdigitating Reaction Networks of Fueled Monomer Species to Reconfigure Functional Polymer States

Adaptivity is an essential trait of life. One type of adaptivity is the reconfiguration of a functional system states by correlating sensory inputs. We report polymer transformers, which can adaptively reconfigure their composition from a state of a mixed copolymer to being enriched in either monomer A or B. This is achieved by embedding and hierarchically interconnecting two chemically fueled activation/deactivation enzymatic reaction networks for both monomers via a joint activation pathway (network level) and an AB linker monomer reactive to both A and B (species level). The ratio of enzymes governing the individual deactivation pathways (our external signals) control the enrichment behavior in the dynamic state. The method shows high programmability of the reconfigured state, rejuvenation of transformation cycles, and quick in situ adaptation. As a proof‐of‐concept, we showcase this dynamic reconfiguration for colloidal surface functionalities.     

Texture investigations of Mn?Al magnets by neutron time-of-flight diffraction

In the present work the connection between magnetic properties and texture of two samples of the tetragonal Mn Al phase is investigated. The specimens have been prepared by different cold deformation methods to get various texture types. For texture analysis neutron time-of-flight technique has been applied. Some aspects of the mathematical treatment of experimental data has been discussed. The main texture components in the inverse pole figures are inclined with respect to the direction of easy magnetization. Therefore, improved magnetic properties of the material can be expected using more optimal preparation techniques.     

Quantitative analysis of the fibre texture of zirconium by time-of-flight neutron diffraction

Quantitative analysis of the fibre texture of zirconium has been performed by the neutron time-of-flight method. On the pulsed reactor IBR-30 16 diffraction spectra were measured for each of the three deformation states of the sample. Pole figures and inverse pole figures have been determined from the experimental spectra for all deformation states investigated. The development of preferred orientation of the (101 0) lattice plane in the direction of the fibre axis in dependence on increasing deformation has been found.     

Dynamic light scattering method of polymer solutions

The main features of dynamic light scattering are briefly outlined. The capability of this method to characterizing molar mass distributions and to distinguishing different molecular architectures is demonstrated with some examples. Special attention is given to the question of internal mobility and the spectrum of relaxation times. Recent results on asymptotic behavior are presented and discussed. Scaling behavior of the first cumulant with respect of space and of the time correlation function with respect of time (shape function) is found. All examples studied so far demonstrate the dynamic scaling of Zimm-Rouse chains, but the prefactors strongly depend on branching and crosslinking.     

Comparison of irreversible and reversible cluster formation

Covalent and reversible cluster molecules were synthesized by an A₃B₂ type gelation. Crosslinking of three-arm hydroxyl-terminated star polymers with 2,4-toluenediisocyanate gave branched polymers, while the reversible analogue was made by crosslinking of tertiary amine-terminated star polymers with bis(4-hydroxy-3,5-dinitrophenyl) adipate. Gelation process was followed by static and dynamic light scattering. The extent of reacted groups was measured with UV spectroscopy. Growth of the covalent clusters could be described in terms of percolation scaling laws. The experimental gel point (P_{OH, cr} = 0.70) was shifted significantly from the theoretical predicted gel point (P_{OH, cr} = 0.50), indicating extensive ring formation during the gelation. The reversible endlinking reaction gave no macroscopic gelation, though increase of the cluster dimensions was observed. Ring formation proved to be an important side reaction in both cases; however, the ring formation ability seems to change in a different manner during the course of a gelation.     

Investigation of polynuclear Zr(IV) hydroxide complexes by nanoelectrospray mass-spectrometry combined with XAFS

Polynuclear species of zirconium in acidic aqueous solution are investigated by combining X-ray absorption spectroscopy (XAFS) and nanoelectrospray mass spectrometry (ESI-MS). Species distributions are measured between pH_C 0 and pH_C 3 for [Zr] = 1.5–10 mM. While the monomer remains a minor species, with increasing pH the degree of polymerization increases and the formation of tetramers, pentamers, octamers, and larger polymers is observed. The high resolution of the mass spectrometer permits the unambiguous determination of polynuclear zirconium hydroxide complexes by means of their isotopic patterns. The relative abundances of mononuclear and polynuclear species present simultaneously in solution are measured, even if one of the species contributes only 0.1% of the Zr concentration. For the first time it has been directly observed that the hydrolysis of polynuclear Zr species is a continuous process which leads to charge compensation through the sequential substitution of water molecules by hydroxide ligands until doubly charged polymers dominate at conditions (H⁺ and Zr concentrations) close to the solubility of Zr(OH)₄(am). The invasiveness of the electrospray process was minimized by using very mild declustering conditions, leaving the polynuclear species within a solvent shell of approximately 20 water molecules. Figure Schematic Diagram of Multiplexed Measurement of 9 Anti-Nuclear Antibodies Using the AtheNa Multilyte Assay