Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Charged Soft Matter, Ionic Liquids and Polyions I

CPP 42.1: Vortrag

Mittwoch, 22. März 2017, 15:00–15:15, ZEU 114

Reactivity and structure of NaOH solutions from neural-network-based simulations — •Matti Hellström and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Germany

Sodium hydroxide (NaOH) is soluble in water up to very high concentrations and has many applications in chemical industry. Using a high-dimensional neural network potential for NaOH(aq) based on dispersion-corrected DFT calculations, we have performed large-scale molecular dynamics simulations with close to ab initio quality. The simulations reveal an unexpected multitude of concentration-dependent presolvation mechanisms governing the proton-transfer rate from H2O to OH [1], and a large variety of coordination environments around the Na+ ions [2].

[1] M. Hellström, J. Behler. J. Phys. Chem. Lett. 7 (2016) 3302

[2] M. Hellström, J. Behler. Phys. Chem. Chem. Phys. DOI: 10.1039/C6CP06547C

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