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O: Fachverband Oberflächenphysik
O 60: Solid-Liquid Interfaces: Structure, Spectroscopy, Reactions and Electrochemistry
O 60.3: Poster
Dienstag, 21. März 2017, 18:30–20:30, P2-OG2
How accurate is the PBE functional for describing the properties of liquid sulfuric acid in ab-initio molecular dynamics simulations? — •Florian Wullschläger, Steffen Seiler, and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg
The structural properties of liquid sulfuric acid were investigated using the PBE functional in Car-Parrinello molecular dynamics (CPMD) simulations. The temperature and concentration dependency of the degree of H2SO4 dissociation was determined to gain insights into the accuracy of this common generalized-gradient functional in reproducing experimental data derived from Raman spectroscopy [1,2]. Furthermore, the structural features of the liquid were characterized by calculation of pair distribution functions and diffusion coefficients. Overall, we observed an overestimation of the degree of dissociation at low sulfuric acid concentrations, whereas in the high concentration limit the results of the PBE calculations are in good agreement with the experimental data.
[1] C.E. Lund Myhre, et al., J. Phys. Chem. A 107, 1979 (2003).
[2] D.A. Knopf, et al., J. Phys. Chem. A 107, 4322 (2003).