Microscopic structure of water at elevated pressures and temperatures
2013-04-16 | journal article; research paper
Jump to: Cite & Linked | Documents & Media | Details | Version history
Cite this publication
Microscopic structure of water at elevated pressures and temperatures
Sahle, C. J.; Sternemann, C.; Schmidt, C.; Lehtola, S.; Jahn, S.; Simonelli, L. & Huotari, S. et al. (2013)
Proceedings of the National Academy of Sciences of the United States of America, 110(16) pp. 6301-6306. DOI: https://doi.org/10.1073/pnas.1220301110
Documents & Media
Details
- Authors
- Sahle, Christoph J.; Sternemann, Christian; Schmidt, Christian; Lehtola, Susi; Jahn, Sandro; Simonelli, Laura; Huotari, Simo; Hakala, Mikko; Pylkkänen, Tuomas; Nyrow, Alexander; Mende, Kolja; Tolan, Metin ; Hämäläinen, Keijo; Wilke, Max
- 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.
- Issue Date
- 16-April-2013
- Journal
- Proceedings of the National Academy of Sciences of the United States of America
- ISSN
- 0027-8424
- eISSN
- 1091-6490
- Language
- English