Aktuelle Veröffentlichungen

Schulze, P.; Leschinsky, M.; Seidel-Morgenstern, A.; Lorenz, H.: Continuous Separation of Lignin from Organosolv Pulping Liquors: Combined Lignin Particle Formation and Solvent Recovery. Industrial and Engineering Chemistry Research 58, S. 3797 - 3810 (2019)
Benner, P.; Khoromskaia, V.; Khoromskij, B. N.; Yang, C.: Computing the Density of States for Optical Spectra of Molecules by Low-Rank and QTT Tensor Approximation. Journal of Computational Physics 382, S. 221 - 239 (2019)
Bremer, J.; Sundmacher, K.: Operation range extension via hot-spot control for catalytic CO2 methanation reactors. Reaction Chemistry & Engineering 6 (4), S. 1019 - 1037 (2019)
Dreimann, J. M.; Kohls, E.; Warmeling, H. F. W.; Stein, M.; Guo, L. F.; Garland, M.; Dinh, T. N.; Vorholt, A. J.: In Situ Infrared Spectroscopy as a Tool for Monitoring Molecular Catalyst for Hydroformylation in Continuous Processes. ACS Catalysis 9, S. 4308 - 4319 (2019)
Liesche, G.; Schack, D.; Sundmacher, K.: The FluxMax Approach for Simultaneous Process Synthesis and Heat Integration: Production of Hydrogen Cyanide. AIChE-Journal 65 (7), e16554 (2019)
Venayak, N.; Kamp von, A.; Klamt, S.; Mahadevan, R.: MoVE identifies metabolic valves to switch between phenotypic states. Nature Communications 9, 5332 (2018)
Sascha Young Kupke, Dietmar Riedel, Timo Frensing, Pawel Zmora, Udo Reichl
A novel type of influenza A virus-derived defective interfering particle with nucleotide substitutions in its genome

Veranstaltungen

Mit hochrangigen Wissenschaftlerinnen und Wissenschaftlern aus renommierten Forschungseinrichtungen deutschland- und weltweit.

MPI Kolloquiumsreihe 2019

Mit hochrangigen Wissenschaftlerinnen und Wissenschaftlern aus renommierten Forschungseinrichtungen deutschland- und weltweit. [mehr]

Willkommen am Max-Planck-Institut Magdeburg

Nachrichten

Kolloquium

247 1429534024

Design and Discovery of Structural Materials on the Computer: Prospects and Challenges

A key requirement in developing systematic tools to explore and predict properties of materials not yet synthesized is the availability of accurate computational tools determining energies not only at T = 0 K but also under realistic conditions. Combining accurate first principles calculations with meso­scopic/ macroscopic thermodynamic and/or kinetic concepts allows now to address this issue and to determine free energies and derived thermodynamic quantities. In the talk it will be shown how novel sampling strategies in configuration space together with highly converged density-functional theory calculations allow an unbiased and accurate determination of all relevant temperature dependent free energy contributions. The flexibility and the predictive power of these approaches and the impact they can have in developing new strategies in materials design will be discussed for modern ultra-high strength steels, light weight metallic alloys such as Mg-based alloys as well as in understanding the origins of failure mechanisms such as hydrogen embrittlement. [mehr]

 
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