Molecular simulations provide insight into solvation structures and dynamics with unparalleled spatial and temporal resolution. Here, we take advantage of this fact and develop a set of generally applicable computational tools for a detailed analysis of the hydration shell around an ionic or molecular solute. These tools allow us to quantify and visualize orientationally resolved radial distribution functions as well as distance-resolved orientational time-correlation functions of water molecules surrounding the solute. Such a detailed view of the hydration shells allows us to unravel important structural and dynamical features, which are not accessible when employing standard analysis techniques.

Charles University Faculty of Mathematics and Physics Ke Karlovu 3 12116 Prague 2 Czech Republic

Division of Chemical Engineering Graduate School of Engineering Science Osaka University Toyonaka Osaka 560 8531 Japan

Elements Strategy Initiative for Catalysts and Batteries Kyoto University Katsura Kyoto 615 8520 Japan

Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences Flemingovo nám 2 16610 Prague 6 Czech Republic

J Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences Dolejškova 2155 3 18223 Prague 8 Czech Republic

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Machine learning potentials for complex aqueous systems made simple