Fachbereich Ingenieurwissenschaften und Kommunikation
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This work introduces a semi-Lagrangian lattice Boltzmann (SLLBM) solver for compressible flows (with or without discontinuities). It makes use of a cell-wise representation of the simulation domain and utilizes interpolation polynomials up to fourth order to conduct the streaming step. The SLLBM solver allows for an independent time step size due to the absence of a time integrator and for the use of unusual velocity sets, like a D2Q25, which is constructed by the roots of the fifth-order Hermite polynomial. The properties of the proposed model are shown in diverse example simulations of a Sod shock tube, a two-dimensional Riemann problem and a shock-vortex interaction. It is shown that the cell-based interpolation and the use of Gauss-Lobatto-Chebyshev support points allow for spatially high-order solutions and minimize the mass loss caused by the interpolation. Transformed grids in the shock-vortex interaction show the general applicability to non-uniform grids.
Start-ups stehen im Wettbewerb um qualifizierte Mitarbeiter in starker Konkurrenz zu etablierten Unternehmen und Konzernen. Der Bedarf an Fachkräften (etwa Software-Entwicklern) ist größer als je zuvor [1]. Wie stellen sich Start-ups als Arbeitgeber dar, um Personal für sich zu gewinnen? Dieser Frage wurde im Rahmen der Studie „Start-ups als Arbeitgeber“ nachgegangen.
Die Bilder aus dem Silicon Valley sind bekannt: Das Großraumbüro mit den Sitzecken zum Zurückziehen. Schaukeln, Kickern und Videospiele zum Relaxen in den Arbeitspausen. Überall gibt es etwas zu essen und zu trinken, und das natürlich gratis. – Diese Vorstellungen haben viele im Kopf. Finden sich diese Bilder in der Selbstdarstellung deutscher Start-ups als Arbeitgeber wieder?
Die hier vorgestellte Studie will keine allgemeingültigen Ergebnisse liefern, sondern ist explorativ angelegt und soll zur weiteren Beschäftigung mit diesem Forschungsfeld in Wissenschaft und Praxis anregen.
In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously indicate how a CBS extrapolation was computed. Nineteen minima and transition states of buta-1,3-diene, propan-2-ol and the water dimer were optimized using forty-five different basis sets. Specifically, this includes one Pople (i.e. 6-31G(d)), eight Dunning (i.e. VXZ and AVXZ, X=2-5), twenty-five Jensen (i.e. pc-n, pcseg-n, aug-pcseg-n, pcSseg-n and aug-pcSseg-n, n=0-4) and nine Karlsruhe (e.g. def2-SV(P), def2-QZVPPD) basis sets. The molecules were chosen to represent both common and electronically diverse molecular systems. In comparison to MP2/CBS relative energies computed using the largest Jensen basis sets (i.e. n=2,3,4), the use of smaller sizes (n=0,1,2 and n=1,2,3) provides results that are within 0.11--0.24 and 0.09-0.16 kcal/mol. To practically guide researchers in their basis set choice, an equation is introduced that ranks basis sets based on a user-defined balance between their accuracy and calculation cost. Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.
During the dawn of chemistry when the temperature of the young Universe had fallen below ∼4000 K, the ions of the light elements produced in Big Bang nucleosynthesis recombined in reverse order of their ionization potential. With its higher ionization potentials, He++ (54.5 eV) and He+ (24.6 eV) combined first with free electrons to form the first neutral atom, prior to the recombination of hydrogen (13.6 eV). At that time, in this metal-free and low-density environment, neutral helium atoms formed the Universe's first molecular bond in the helium hydride ion HeH+, by radiative association with protons (He + H+ → HeH+ + hν). As recombination progressed, the destruction of HeH+ (HeH+ + H → He + H+2) created a first path to the formation of molecular hydrogen, marking the beginning of the Molecular Age. Despite its unquestioned importance for the evolution of the early Universe, the HeH+ molecule has so far escaped unequivocal detection in interstellar space. In the laboratory, the ion was discovered as long ago as 1925, but only in the late seventies was the possibility that HeH+ might exist in local astrophysical plasmas discussed. In particular, the conditions in planetary nebulae were shown to be suitable for the production of potentially detectable HeH+ column densities: the hard radiation field from the central hot white dwarf creates overlapping Strömgren spheres, where HeH+ is predicted to form, primarily by radiative association of He+ and H. With the GREAT spectrometer onboard SOFIA, the HeH+ rotational ground-state transition at λ149.1 μm is now accessible. We report here its detection towards the planetary nebula NGC7027.