Molecular Insight into Supercritical Water

Basic research in computational chemistry and molecular simulation at the University of Tennessee and the Oak Ridge National Laboratory has led to improved understanding of the structure of supercritical water. Neutron scattering experimental studies in Europe had produced data that indicated the hydrogen-bonding common to water solutions disappeared at supercritical conditions- leading to nonpolar- organic solvent like solution behavior.

Careful analysis of molecular simulation data, coupled with neutron scattering studies guided by the theoretical analysis showed that the hydrogen bond does still exist at supercritical conditions – albeit in lower quantities. Supercritical water and chemistry occurring in supercritical water systems are of importance in environmentally benign industrial processes, geothermal and hydrothermal systems occurring deep below the Earth's surface, and in steam plants for electric power generation.

[OBES] [Office of Science] [DOE]

Send comments to: henry.shaw@science.doe.gov

Disclaimer