Regensburg 2025 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 33: Machine Learning in Dynamics and Statistical Physics I
DY 33.9: Vortrag
Donnerstag, 20. März 2025, 11:45–12:00, H47
Automated construction of complex reaction networks — •Weiqi Wang1, Xiangyue Liu1, and Jesús Pérez Ríos2 — 1Fritz-Haber-Institut, Berlin — 2Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA
Kinetic models are essential for understanding chemical reaction mechanisms and estimating reaction rates. Typically, kinetic models are constructed based on transition state theory, using stable and intermediate species with zero-Kelvin energy calculations. However, they often fail to account for temperature effects and anharmonic influences, limiting their accuracy for real-world reactions.
This talk will discuss our method for automatically constructing reaction networks at finite temperatures using ab initio molecular dynamics simulations. Based on extensive sampling of configurational space, temperature-dependent free energies, and transition probabilities can be derived, enabling the construction of reaction networks to analyze temperature effects.
Keywords: Reaction network; molecular dynamics