Regensburg 2022 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 44: Poster Session: Statistical Physics and Critical Phenomena

DY 44.6: Poster

Donnerstag, 8. September 2022, 15:00–18:00, P2

Quantifying the potential energy landscape within nanoconfinements by MD simulations — •Simon Hefner, Robin Horstmann, and Michael Vogel — TU Darmstadt, Institut für Physik kondensierter Materie, Hochschulstr. 6, 64289, Darmstadt, Germany

Nanoconfinements find applications in various fields from catalysis to electronics, [1] although the properties of confined systems are still not fully understood. For instance, the effects of different kinds of confinements on the dynamical and structural properties of confined liquids are still elusive. To obtain a better understanding of those effects MD simulations are well suited [2]. Here, we performed simulations for TIP4P/2005 water. Neutral pores of water were prepared. From the time-averaged static density profile in the pore the potential energy landscape was reconstructed and the energy barrier against water motion at the wall and in bulk were calculated and compared. We calculated the temperature and radial dependence of the energy barrier. The translational dynamics of water can be derived form the obtained energy landscape using the Arrhenius law. We further applied these methods to other kinds of pore systems and liquids and compared the results.

[1] Clancy,Adam J. et al. Chem. Rev., 2018, 118 (16), 7363-7408

[2] Horstmann, R. et al, Langmuir, https://doi.org/10.1021/acs.langmuir.2c00521