Reversible Anion‐Driven Switching of an Organic 2D Crystal at a Solid–Liquid Interface

Ionic self‐assembly of charged molecular building blocks relies on the interplay between long‐range electrostatic forces and short‐range, often cooperative, supramolecular interactions, yet has been seldom studied in two dimensions at the solid–liquid interface. Here, we demonstrate anion‐driven switching of two‐dimensional (2D) crystal structure at the Au(111)/octanoic acid interface. Using scanning tunneling microscopy (STM), three organic salts with identical polyaromatic cation (PQPC₆⁺) but different anions (perchlorate, anthraquinonedisulfonate, benzenesulfonate) are shown to form distinct, highly ordered self‐assembled structures. Reversible switching of the supramolecular arrangement is demonstrated by in situ exchange of the anion on the pre‐formed adlayer, by changing the concentration ratio between the incoming and outgoing anion. Density functional theory (DFT) calculations reveal that perchlorate is highly mobile in the adlayer, and corroborate why this anion is only resolved transiently in STM. Surprisingly, the templating effect of the anion persists even where it does not become part of the adlayer 2D fabric, which we ascribe to differences in stabilization of cation conformations by the anion. Our results provide important insight into the structuring of mixed anion–cation adlayers. This is essential in the design of tectons for ionic self‐assembled superstructures and biomimetic adaptive materials and valuable also to understand adsorbate–adsorbate interactions in heterogeneous catalysis.     

FTIR spectral analysis of bituminous binders: reproducibility and impact of ageing temperature

This RILEM round robin study with nine participating laboratories investigated bitumen ageing, its effect on chemical properties and its reproducibility. The impact of temperature used for short-term (RTFOT) binder ageing on the combined short- and long-term (PAV) aged samples was investigated; thereby the effect of reduced mixing temperature such as those relevant for warm mix asphalt technologies on long term ageing was examined. Four 70/100 penetration graded bituminous binders from different sources were selected. In addition to the standard RTFOT temperature of 163 °C, two additional temperatures, 143 and 123 °C were used. The Fourier transform infrared spectroscopy (FTIR) analysis was carried out using an integration method which considers the area below the absorbance spectrum around a band maximum using baseline and tangential approaches. A statistical investigation into the reproducibility of FTIR spectra analysis based on the accumulated data was done. To assess the reproducibility, the coefficient of variation (CV) was taken as a benchmark parameter. Carbonyl and sulfoxide indices were calculated using different baseline correction methods and tangential and baseline integration, respectively. It was shown that the tangential method was not influenced by the applied baseline correction. However, in all considered cases, the tangential method led to significantly worse reproducibility (CVs ranging from 20 to 120%) compared to the baseline method. The sulfoxide indices calculated by both methods were not affected by the baseline correction method used. Impacts of changes in the short-term ageing temperature on short- or long-term aged samples could not be found whereas differences between different binder sources could be detected. RTFOT temperature and therefore mix production temperature had a stronger impact on the formation of sulfoxide structures than for carbonyl structures. The findings from this study show the most reproducible of all considered methods when more than one laboratory is providing FTIR data.     

Probabilistic calibration of discrete element simulations using the sequential quasi-Monte Carlo filter

The calibration of discrete element method (DEM) simulations is typically accomplished in a trial-and-error manner. It generally lacks objectivity and is filled with uncertainties. To deal with these issues, the sequential quasi-Monte Carlo (SQMC) filter is employed as a novel approach to calibrating the DEM models of granular materials. Within the sequential Bayesian framework, the posterior probability density functions (PDFs) of micromechanical parameters, conditioned to the experimentally obtained stress–strain behavior of granular soils, are approximated by independent model trajectories. In this work, two different contact laws are employed in DEM simulations and a granular soil specimen is modeled as polydisperse packing using various numbers of spherical grains. Knowing the evolution of physical states of the material, the proposed probabilistic calibration method can recursively update the posterior PDFs in a five-dimensional parameter space based on the Bayes’ rule. Both the identified parameters and posterior PDFs are analyzed to understand the effect of grain configuration and loading conditions. Numerical predictions using parameter sets with the highest posterior probabilities agree well with the experimental results. The advantage of the SQMC filter lies in the estimation of posterior PDFs, from which the robustness of the selected contact laws, the uncertainties of the micromechanical parameters and their interactions are all analyzed. The micro–macro correlations, which are byproducts of the probabilistic calibration, are extracted to provide insights into the multiscale mechanics of dense granular materials.     

Discrete modeling of sand–tire mixture considering grain-scale deformability

Mixing sand or soil with small pieces of tire is common practice in civil engineering applications. Although the properties of the soil are changed, it is environmentally friendly and sometimes economical. Nevertheless, the mechanical behavior of such mixtures is still not fully understood and more numerical investigations are required. This paper presents a novel approach for the modeling of sand–tire mixtures based on the discrete element method. The sand grains are represented by rigid agglomerates whereas the tire grains are represented by deformable agglomerates. The approach considers both grain shape and deformability. The micromechanical parameters of the contact law are calibrated based on experimental results from the literature. The effects of tire content and confining pressure on the stress–strain response are investigated in detail by performing numerical triaxial compression tests. The main results indicate that both strength and stiffness of the samples decrease with increasing tire content. A tire contact of 40% is identified as the boundary between rubber-like and sand-like behavior.     

Parking lock integration for electric axle drives by multi-objective design optimization

Due to safety considerations, electric axle drives (e-drives) are often equipped with a parking lock system, which prevents vehicle movement while parking in redundancy with the parking brake. In order to integrate the parking lock into the e‑drive, various mounting positions inside the e‑drive are eligible, which have a direct influence on the e‑drive packaging. Furthermore, engaging the parking lock may happen at small vehicle velocities and while driving downhill, leading to high loads on the e‑drive components. These loads depend on the mounting position of the parking lock and have to be considered in the design phase to prevent failure of the system. That way, the designs of shafts, gear wheels and bearings of the gearbox are affected by the parking lock integration. A suboptimally integrated parking lock system can thus lead to undesirably high costs and reduced energy efficiency of the entire e‑drive—all alongside the packaging aspect. Consequently, finding the best suitable parking lock integration for a certain e‑drive is a complex task for the design engineers. To reduce the level of problem complexity, an established computer-based system design method for e‑drives by means of a multi-objective optimization is extended to be capable of considering the parking lock integration. The proposed method is applied to a case study and the impact of the parking lock on the optimality of an exemplary e‑drive system is shown.

     

Enterprise networks: The re-engineering of complex software systems

Today technology design can no longer be understood as a design process on a green site. Design and implementation of new technology are always dependent on existing technology and the way it is used by people. In this respect Software-Engineering has also changed to the characteristics of normal technology design taking into account existing computer systems. Experiences show that the conditions and needs of such Software-Reengineering projects are highly complex and differ in their special characteristics ranging from aspects of quality of existing system documentation to organizational structures of the computer departments concerned. The Task-Artifact Cycle presented here gives a suitable reengineering approach emphasizing both analysis and design in Software-Reengineering.