Berlin 2024 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 21: Poster II
CPP 21.25: Poster
Dienstag, 19. März 2024, 18:00–20:00, Poster E
Equilibrium self-dissociation free energy of nanoconfined water from classical simulations — •Kira Fischer, Henrik Stooß, and Alexander Schlaich — SC SimTech, University of Stuttgart
Understanding the electrodynamic properties of water in confinement is essential for the development of efficient, cost-effective and environmentally friendly energy storage solutions, in particular water-only batteries. Experiments have shown that the construction of such batteries is possible, but a comprehensive understanding of all the phenomena involved is still lacking. Ab-initio studies have inconclusively reported that the self-dissociation barrier of water might be affected by nano-confinement, but sampling the right ensemble poses an unsolved challenge in such simulations.
In this study, molecular dynamics simulations, including lambda dynamics, are used to investigate the equilibrium self-dissociation of confined water at the nanoscale. We focus on the ion pairs H3O+ and OH−, which are important contributors to the electrodynamic behavior of water, and try to understand the effects of nano-confinement and interfaces on the electrodynamic properties of water.
Keywords: molecular dynamics; water self-dissociation; nanoconfinement; electrostatic interactions