SKM 2023 – wissenschaftliches Programm
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DY: Fachverband Dynamik und Statistische Physik
DY 6: Statistical Physics: General I
DY 6.10: Vortrag
Montag, 27. März 2023, 12:30–12:45, ZEU 160
A Multiscale Approach for Large-Scale Proton Dynamics Simulations — •Christian Dreßler1 and Daniel Sebastiani2 — 1TU Ilmenau, Institute of Physics, Theoretical Solid State Physics — 2MLU Halle-Wittenberg, Institute of Chemistry, Theoretical Chemistry
We present a multiscale simulation approach for the calculation of proton diffusion/conduction in disordered organic and inorganic materials. We combine quantum chemical calculations for elementary reactions between the ions and surrounding molecules with molecular dynamics simulations for the incorporation of local dynamical heterogeneities at the nanometer/nanosecond scale. Data from both levels are integrated in a stochastic propagation scheme (Monte Carlo or Markov matrix approach) for the simulation of proton transfer at much larger time and length scales. The approach allows for an atom-level resolution of ion dynamics with quantum chemical accuracy but with final length- and time-scales of micrometers and milliseconds. As a proof-of-principle simulation, we have computed the explicit dynamics of a non-equilibrium process in an 8 µm CsH2PO4 system during 5 ms. Finally, we demonstrate the application potential of the scheme by computing the proton conductivity of a nanostructured CsH2PO4 fuel cell membrane with respect to the porosity.