Validation of a coupled FE-model for the simulation of methane oxidation via thermal imaging

To simulate the processes of methane oxidation in landfill cover layers, a new computational model was created. The purpose of the model is to allow a forecast on the performance of methanotrophic activity in landfill cover layers under changing environmental conditions. Therefore, a thermodynamic consistent model based on the well-known Theory of Porous Media (TPM) combined with the mixture theory was developed, which analyzes the relevant gas productions of methane, oxygen and carbon dioxide. Diffusion, advection and conversion processes are considered as well as the energy production during methane oxidation. With the help of the thermal imaging technique a new experimental setup was developed in order to validate the coupled model in terms of the heat generation. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

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)     

Fibril Structure Demonstrates the Role of Iodine Labelling on a Pentapeptide Self-Assembly

Iodination has long been employed as a successful labelling strategy to gain structural insights into proteins and other biomolecules via several techniques, including Small Angle X-ray Scattering, Inductively Coupled Plasma Mass Spectrometer (ICP-MS), and single-crystal crystallography. However, when dealing with smaller biomolecular systems, interactions driven by iodine may significantly alter their self-assembly behaviour. The engineering of amyloidogenic peptides for the development of ordered nanomaterials has greatly benefitted from this possibility. Still, to date, iodination has exclusively been applied to aromatic residues. In this work, an aliphatic bis-iodinated amino acid was synthesized and included into a custom pentapeptide, which showed enhanced fibrillogenic behaviour. Peptide single crystal X-ray structure and powder X-ray diffraction on its dried water solution demonstrated the key role of iodine atoms in promoting intermolecular interactions that drive the peptide self-assembly into amyloid fibrils. These findings enlarge the library of halogenated moieties available for directing and engineering the self-assembly of amyloidogenic peptides.     

Fingerprinting pre-historical symbolic artefacts by a non-destructive methodological approach

Journal of Radioanalytical and Nuclear Chemistry - A contribution to the discussion about Vila Nova de São Pedro (VNSP) as a production centre of symbolic lithic artefacts, the origin of raw...     

Direct Synthesis of 3-Aryl Substituted Isocoumarins and Phthalides through Palladium Acetate Catalyzed C(sp2)−H Activation in Ionic Liquids

A novel Pd-catalysed oxidative coupling between benzoic acids and vinylarenes or acrylates to furnish isocoumarins and phthalides is reported. The reaction proceeds smoothly in molten tetrabutylammonium acetate via a selective C−H bond activation, with very low percentage of ligand-free palladium acetate as the catalyst, under atmospheric pressure of oxygen. Sub-stoichiometric amount of copper acetate is also required as a reoxidant for the palladium.     

Multifunctional polyurethane foams with thermal energy storage/release capability

Journal of Thermal Analysis and Calorimetry - In this work, polyurethane (PU) insulating panels containing different amounts of a microencapsulated paraffin with a nominal melting temperature of...     

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.     

Approaches to achieve surface sensitivity in the in situ XAS of electrocatalysts

In situ and operando techniques providing information regarding adsorbate bonding and atomic arrangements on the electrode surface along with pure electrochemical measurements are needed to more fully understand the detailed mechanism of electrocatalytic reactions on high surface areas/nanoparticle electrocatalysts. X-ray adsorption spectroscopy (XAS) is a powerful tool to interrogate the electronic structure and local coordination environment of such electrocatalysts under working conditions, but it should be acknowledged that standard XAS methods are not intrinsically surface sensitive. This review will present recent in situ XAS studies on single-atom, metal, and metal oxide electrocatalysts, highlighting the approaches taken to achieve surface sensitivity by careful designing of the sample under investigation.