The Hydration of Aniline in Ambient to Supercritical Water: Solvation Structure and Properties Via Molecular Dynamics Computer Simulation

The present work characterizes the hydration of Aniline at ambient to supercritical conditions through the use of Molecular Dynamics computer simulation. A tour of simulation methodology and analysis tools brings the reader to the inspection of radial and spatial distribution functions, coordination numbers, hydrogen bonds, pi- interactions, velocity autocorrelation functions (VACFs), and self-diffusion coefficients to fully describe the hydration structure and dynamics of Aniline. Dominant interactions with the aromatic and amine functional groups are explored; shell structure, dimensions, density, and degradation are traced through a range of state variables up to and within the supercritical region. The analysis of VACFs and diffusion constants ensues to highlight the exciting and mobile nature of solvation from the perspective of the Aniline molecule.