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The influence of interaction details on the thermal diffusion in binary Lennard-Jones liquids
(2001)
There exists a disturbing controversy in the literature about the sign of the Soret effect in binary mixtures of modelfluids (Lennard-Jones atoms), whose components differ only in their molecular diameter. For such mixtures, the dependence of the Soret coefficient on the state (liquid versus supercritical), on the system size and on details of handling the range and the cutoff of the Lennard-Jones potential is examined by molecular-dynamics simulations. We establish unambiguously the direction of the Soret effect: Under all circumstances investigated, large particles are driven to the hot region. At supercritical densities, the Soret effect is considerably smaller than in the dense liquid and, furthermore, details of the attractive tail of the Lennard-Jones potential become much more important.
Comparison Between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene
(2007)
In this contribution we briefly recap the general concept of the BRSU Race Academy. We then concentrate on and demonstrate how practical projects can be set up and executed within this framework. We discuss what is needed to train the members of the Race Academy properly and how the faculty advisor could change his course of action during the projects. The feedback and the results of such projects have been extremely positive so far: The Race Academy members have been perceived as role models to their peers, and an efficient peer-group atmosphere could be set up that facilitated learning. With their experience, solid user knowledge and the close contact to several industrial partners, a productive, authentic and practical working atmosphere has been established. We will give examples of how to use our new teaching approach to surpass the qualities of classes held in the traditional way. Furthermore, it is shown that the technical understanding is improved, as well as the personal experience to work with and integrate into a professional team.
Formula Student is known worldwide as a design contest for engineering students, in which they train technical skills and engineering thinking by developing and manufacturing a single-seated race car every year. The efficient transfer of highly specialized and professional knowledge about physics and manufacturing has to be ensured every year, as the members turn into alumni. This requires much more than only technical skills.
In this contribution, we want to present how the Bonn-Rhine-Sieg University of Applied Sciences supports its Formula Student team in order to foster and exploit its great potentials with a systematic approach, under the supervision of its team faculty advisor. We show how senior students learn how to teach their fellow students in their highly specialized skills in a so called “Race Academy”. This aims at the evolution of teaching content, and the art of teaching itself, by systematically involving peers in the teaching process.
Ressourceneffiziente Optimierung von Hohlkörpern aus Kunststoff mittels Multiskalensimulation
(2017)
Aufgrund der weltweiten Bemühungen, den CO2- und Schadstoffausstoß zu reduzieren, sind die Automobilhersteller veranlasst, die Entwicklung effizienter Fahrzeuge verstärkt voranzutreiben. Die gestiegenen Anforderungen machen sich besonders an den Entwicklungstrends der letzten Jahre bemerkbar. Neben Maßnahmen, um den Kraftstoffverbrauch konventioneller Fahrzeuge zu reduzieren, wie z.B. Downsizing, Start/Stopp-Automatiken oder Disconnect-Systemen bei Allradfahrzeugen, gewannen elektrifizierte Fahrzeugkonzepte wie Hybrid- und Elektrofahrzeuge stark an Bedeutung.
In light of emobility, the development of efficiency improved drivetrain components will also have a high priority. Whereas for conventional vehicle propulsion systems (i.e. combustion type engines) the avoidance of CO2 penalty was in strong focus, for electrified vehicles it is the impact on vehicle range. For GKN Driveline as the world's leading supplier of driveline components and systems, the prediction of energy savings is of particular importance in order to quantify the benefit of efficiency optimizations on the energy consumption of the vehicles. This paper gives an introduction to a simplified and transparent method of modelling to provide a basic understanding of the impact of efficiency improvements. Hereby it is shown, that with the increasing electrification of the drivetrain, the optimization of the efficiency in the mechanical path of power transmission will become even more important.
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered in molecular dynamics simulations is reduced while conserving as many properties of the original substance as possible. We address the problem of finding nonbonded interaction parameters which reproduce structural properties from experiment or atomistic simulations.
This work addresses the question of whether it is possible to define simple pairwise interaction terms to approximate free energies of proteins or polymers. Rather than ask how reliable a potential of mean force is, one can ask how reliable it could possibly be. In a two-dimensional, infinite lattice model system one can calculate exact free energies by exhaustive enumeration. A series of approximations were fitted to exact results to assess the feasibility and utility of pairwise free energy terms. Approximating the true free energy with pairwise interactions gives a poor fit with little transferability between systems of different size. Adding extra artificial terms to the approximation yields better fits, but does not improve the ability to generalize from one system size to another. Furthermore, one cannot distinguish folding from nonfolding sequences via the approximated free energies. Most usefully, the methodology shows how one can assess the utility of various terms in lattice protein/polymer models.
