Novel Approaches to Unravel the Nature of On-Water Catalysis

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• Professor Thomas D. Kühne, CASUS Helmholtz-Zentrum Dresden-Rossendorf
• Wednesday 27 November 2024, 15:00-16:00
• Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

If you have a question about this talk, please contact Lisa Masters.

A novel massively parallel algorithm [1], which is suitable for modern GPU and FPGA -based hardware accelerators by exploiting the approximate computing paradigm [2], is presented. In combination with the previously developed second generation Car-Parrinello molecular dynamics approach [3], and an energy decomposition analysis method based on absolutely localized molecular orbitals [4,5], this not only allows for atomistic ab-intio molecular dynamics simulations on previously inaccessible length and time scales, but also provide unprecedented insights into the nature of chemical bonding in complex condensed phase systems. Beside green “on-water” catalysis, the effectiveness of this new combined computational technique is demonstrated on a variety of different sustainable systems, such as polymer electrolyte fuel cells and Li-ion batteries. Moreover, novel “inverse design”, machine learning and high-throughput screening techniques to determine the structure of complex disordered systems from first principles [6,7], which are in agreement with available experimental data or desired predetermined target properties, will be showcased on the example of non-volatile phase change materials, CIGS -based thin-film solar cells and Weyl-semimetal photocatalysts for water splitting [8-10].

[1] T. D. Kühne et al., J. Chem. Phys. 152, 194103 (2020). [2] R.Schade,T.Kenter,H.Elgabarty,M.Lass,O.Schütt,A.Lazzaro,H.Pabst,S.Mohr,J. Hutter, T. D. Kühne and C. Plessl, arXiv:2104.08245, submitted to Parallel Computing. [3] T. D. Kühne, M. Krack, F. Mohamed and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007). [4] R. Z. Khaliullin and T. D. Kühne, Phys. Chem. Chem. Phys. 15, 15746 (2013). [5] T. D. Kühne and R. Z. Khaliullin, Nature Commun. 4, 1450 (2013). [6] J. H. Los and T. D. Kühne, Phys. Rev. B 87 , 214202 (2013). [7] J. H. Los, S. Gabardi, M. Bernasconi and T. D. Kühne, Comp. Mat. Sci. 117, 7 (2016). [8] H. Mirhosseini, R. K. M. Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh and T. D. Kühne, Phys. Chem. Chem. Phys. 2, 26682 (2020). [9] H. Wiebeler, R. K. M. Raghupathy, H. Mirhosseini and T. D. Kühne, J. Phys. Mater. 4, 015004 (2021). [10] A. Ranjbar, H. Mirhosseini and T. D. Kühne, J. Phys. Mater. 5, 015001 (2021).

This talk is part of the Theory - Chemistry Research Interest Group series.

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