Supercritical water at ten densities from 0.1 gr/cc to 1.0 gr/cc at 1,000K using Quantum Molecular Dynamics simulations

Supercritical water is found inside Earth’s Mantle, where water is subjected to very high temperatures and pressures. It exhibits extraordinary properties such as having a low dielectric constant and high reactivity, which stems from the breakdown of hydrogen bond network in supercritical state. This makes supercritical water a non-polar solvent and the basis for many innovative technologies. We investigate supercritical water at ten densities (0.1 gr/cc to 1.0 gr/cc) at 1000K to study the structural correlations, such as atom resolved partial pair distributions, co-ordination numbers, neutron and x-ray structure factors and bond-angle distributions. Among the dynamical correlations, we investigate the velocity autocorrelation function and current-current correlation function, and their Fourier transforms – vibrational density-of-states and infrared spectra - from the position and velocity time-trajectories calculated within DFT framework using the SCAN Exchange-Correlation functional.

CACS