Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

Abstract

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.

Keywords

• inhomogeneous fluid approach
• water reorientation
• molecular-dynamics
• solvation thermodynamics
• aqueous-solutions
• ions
• association
• relaxation
• diffusion
• solvent