Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Focus: Multiscale Simulations for Soft Matter: The Challenge of Dynamics (joint session CPP/DY, organized by CPP)

CPP 42.1: Vortrag

Mittwoch, 9. März 2016, 15:00–15:15, H51

Reactive molecular dynamics simulations of NaOH solutions — •Matti Hellström and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany

Sodium hydroxide (NaOH) is soluble in water up to very high concentrations and has many applications in chemical industry. Still, surprisingly little is known about the structural and dynamical properties of its aqueous solutions. Using a high-dimensional neural network potential for NaOH(aq) based on dispersion corrected density-functional theory calculations, we have performed large-scale molecular dynamics simulations with close to ab initio quality. First results on many different phenomena like ligand exchange, ion clustering and proton transfer as well as their dependence on concentration are presented and discussed.