SKM 2023 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 44: Poster: Statistical Physics

DY 44.21: Poster

Donnerstag, 30. März 2023, 13:00–16:00, P1

Energy transfer between the librational and the inter- and intramolecular vibrational modes of liquid water — •Louis Lehmann and Roland Netz — Fachbereich Physik, Freie Universität Berlin

The molecular dynamics of liquid water can be split into librational and inter- and intramolecular vibrational modes. By applying the Eckart decomposition scheme, the infrared absorption spectrum can be exactly decomposed into contributions from these different modes. The complete energy transfer network of the librational and inter- and intramolecular vibrational modes in liquid water is established based on the energy transfer rates determined from equilibrium molecular dynamics simulations with conventional and many-body force fields. The results are validated by comparison with non-equilibrium molecular dynamics simulations that mimic pump-probe experiments.