Structure and Dynamics of Supercritical Water Determined Using Quantum Molecular Dynamics

Water subjected to very high temperatures and pressures inside the Earth's Mantle exists in it’s supercritical form. It exhibits extraordinary properties such as having a low dielectric constant, which stems from the breakdown of hydrogen bonds at supercritical temperatures. This makes supercritical water a non-polar solvent and the basis for many innovative technologies. In this study we investigate the hydrogen bonds, its lifetime in supercritical water (0.1 gr/cc to 1.0 gr/cc) at 1000K, along with structure and various dynamical correlations studied through the velocity autocorrelation function, current-current correlation function, and their Fourier transforms from position and velocity trajectories calculates using SCAN Exchange-Correlation functional within DFT.<br/> <br/>This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award Number DE-SC0014607.