Computeserver

• Term: Funded in 2009
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 139879538

• Final Report Year: 2014

Final Report Abstract

Die an der TU Bergakademie Freiberg bearbeiteten numerischen Forschungsvorhaben sind primär Modellierungen, Simulation und Optimierung ingenieurtechnischer Problemstellungen aus den Bereichen FEM, FDM, CFD und DFT, die mit Stoff- und Wärmetransport gekoppelt sind, sowie quantenchemische Berechnungen. In zweiter Linie handelt es sich um Entwicklung und Implementierung von numerischen Algorithmen in der Geophysik, Gebirgsmechanik und Festkörpermechanik. Der Synergieeffekt der Beschaffung liegt in der gemeinsamen Nutzung hoher Rechenkapazität, kostenintensiver Hard- und Software sowie ressourcenaufwendiger Klima- und Energietechnik durch ein zentrales Computecluster.

Publications

• Computational evidence for
  - nitrosamino radical as initial metabolite for both the P450 dealkylation and denitrosation of carcinogenic nitrosamines. Journal of Physical Chemistry B, Vol. 116. 2012, Issue 2, pp. 903–912.
  L. Ji, G. Schüürmann
  (See online at https://dx.doi.org/10.1021/jp206570n)
• Experimental and Numerical Investigation of the Unsteady Flow around a Human Underwater Undulating Swimmer. In: Cameron Tropea, Horst Bleckmann (Eds.), Nature-Inspired Fluid Mechanics: Results of the DFG Priority Programme 1207 ”Nature-inspired Fluid Mechanics” 2006-2012. 2012, pp 293-308.
  S. Hochstein, S. Pacholak, C. Brücker, R. Blickhan
  (See online at https://doi.org/10.1007/978-3-642-28302-4_18)
• Geometrical modelling foam structures using implicit functions. International Journal of Solids and Structures, Vol. 50. 2013, Issues 3–4, pp. 548-555.
  J. Storm, M. Abendroth, M. Emmel, T. Liedke, U. Ballaschk, C. Voigt, T. Sieber, M. Kuna
  (See online at https://doi.org/10.1016/j.ijsolstr.2012.10.026)
• Geometry dependent effective elastic properties of open-cell foams based on Kelvin cell models. Advanced Engineering Materials, Vol. 15. 2013, Issue 12 (Special Issue: Multi‐Functional Filters for Metal Melt Filtration), pp. 1292-1298.
  J. Storm, M. Abendroth, D. Zhang, M. Kuna
  (See online at https://doi.org/10.1002/adem.201300141)
• Raman spectroscopic studies of LixSiy compounds. Journal of Raman Spectroscopy, Vol. 44. 2013, Issue 6, pp. 934-938.
  T. Gruber
  (See online at https://doi.org/10.1002/jrs.4308)
• A Modeling Approach for the Complete Ductile-brittle Transition Region: Cohesive Zone in Combination with a Non-local Gursonmodel. International Journal of Fracture, Vol. 185. 2014, Issue 1–2, pp. 129–153.
  G. Hütter, T. Linse, S. Roth, U. Mühlich
  (See online at https://doi.org/10.1007/s10704-013-9914-4)
• Detailed and simplified models for evaluation of effective thermal conductivity of open-cell porous foams at high temperatures in presence of thermal radiation. International Journal of Heat and Mass Transfer, Vol. 68. 2014, pp. 612-624.
  M.A.A. Mendes, P. Talukdar, S. Ray, D. Trimis
  (See online at https://doi.org/10.1016/j.ijheatmasstransfer.2013.09.071)
• Probing a crystal's short-range structure and local orbitals by Resonant X-ray Diffraction methods. Crystal Research and Technology, Vol. 49. 2014, Issue 1 (Special Issue: 21st Annual Meeting of the German Crystallographic Society), pp. 43-54.
  M. Zschornak, C. Richter, M. Nentwich, H. Stöcker, S. Gemming, D. C. Meyer
  (See online at https://doi.org/10.1002/crat.201300430)
• Silicon Compounds of 1,1-Bis(pyrrol-2-yl)ethenes: Molecular Structures and Chemical and Spectroscopic Properties. Organometallics, Vol. 33. 2014, Issue 1, pp. 112–120.
  A. Kämpfe, J. Wagler, E. Kroke
  (See online at https://dx.doi.org/10.1021/om400868w)
• Size Effects due to Secondary Voids during Ductile Crack Propagation. International Journal of Solids and Structures, Vol. 51. 2014, Issues 3–4, pp. 839-847.
  G. Hütter, L. Zybell, M. Kuna
  (See online at https://doi.org/10.1016/j.ijsolstr.2013.11.012)