Microscopic structure of water at elevated pressures and temperatures.

ABSTRACT: We report on the microscopic structure of water at sub- and supercritical conditions studied using X-ray Raman spectroscopy, ab initio molecular dynamics simulations, and density functional theory. Systematic changes in the X-ray Raman spectra with increasing pressure and temperature are observed. Throughout the studied thermodynamic range, the experimental spectra can be interpreted with a structural model obtained from the molecular dynamics simulations. A spatial statistical analysis using Ripley's K-function shows that this model is homogeneous on the nanometer length scale. According to the simulations, distortions of the hydrogen-bond network increase dramatically when temperature and pressure increase to the supercritical regime. In particular, the average number of hydrogen bonds per molecule decreases to ? 0.6 at 600 °C and p = 134 MPa.

SUBMITTER: Sahle CJ 

PROVIDER: S-EPMC3631681 | biostudies-other | 2013 Apr

REPOSITORIES: biostudies-other