Aktuelle Veröffentlichungen

Melnikov, S.; Stein, M.: Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering (angenommen)
Rätze, K.; Jokiel, M.; Kaiser , N. M.; Sundmacher, K.: Cyclic Operation of a Semi-Batch Reactor for the Hydroformylation of Long-Chain Olefins and Integration in a Continuous Production Process. Chemical Engineering Journal (angenommen)
Hädicke, O.; Kamp von, A.; Aydogan, T.; Klamt, S.: OptMDFpathway: Identification of metabolic pathways with maximal thermodynamic driving force and its application for analyzing the endogenous CO2 fixation potential of Escherichia coli. PLoS Computational Biology 14 (9), e1006492 (2018)
Münzberg, S.; Vu, T. G.; Seidel-Morgenstern, A.: Generalizing Countercurrent Processes: Distillation and Beyond. Chemie-Ingenieur-Technik 90 (11), S. 1769 - 1781 (2018)
Benner, P.; Qiu, Y.; Stoll, M.: Low-Rank Eigenvector Compression of Posterior Covariance Matrices for Linear Gaussian Inverse Problems. SIAM/ASA Journal on Uncertainty Quantification 6 (2), S. 965 - 989 (2018)


Konferenzen 2019

27. bis 30. Januar 2019

GlycoBioTec 2019

27. bis 30. Januar 2019
18. bis 20. März 2019

YCOPE 2019

18. bis 20. März 2019 [mehr]

Willkommen am Max-Planck-Institut Magdeburg



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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