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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Poster Session I

CPP 15.66: Poster

Montag, 17. März 2025, 19:00–21:00, P4

Efficient Millisecond Timescale Modeling of Hydroxide Ion Dynamics in Aqueous Systems: A Multiscale Simulation Approach — •Jonas Hänseroth^1,2, Daniel Sebastiani², and Christian Dreßler¹ — ¹Theoretical Solid State Physics, Institute of Physics, Ilmenau Universitiy of Technology, Ilmenau, Germany — ²Theoretical Chemistry, Institute of Chemistry, Martin-Luther-University of Halle-Wittenberg, Halle (Saale), Germany

An adapted combined Molecular Dynamics/Lattice Monte Carlo (cMD/LMC) approach models hydroxide ion transport across extended systems and millisecond timescales.[1] The method surpasses classical Molecular Dynamics in efficiency while maintaining the accuracy of ab initio Molecular Dynamics, allowing the study of aqueous potassium hydroxide systems over a wide concentration range (3-61 wt.-%). The cMD/LMC algorithm allows simulations involving thousands of atoms at low computational cost, yielding diffusion coefficients consistent with ab initio benchmarks. This framework can provide insights into the dynamics of hydroxide ion in systems such as anion exchange membranes, which are essential for fuel cell technology. [1] J. Chem. Theory Comput. 2014, 10, 10, 4221-4228

Keywords: Hydroxide Dynamics; Ion Mobility; Multiscale Approach; Molecular Dynamics