Physical Sciences Division
Staff Awards & Honors
Article on Molecular Simulation of Water Named Highly Innovative by Journal
Congratulations to Dr. Soohaeng Yoo and Dr. Sotiris Xantheas at Pacific Northwest National Laboratory and Professor Xiao Cheng Zeng at the University of Nebraska at Lincoln on having their article on water properties chosen as of one of the top chemical physics papers in 2009. The article was selected by the editors of the Journal of Chemical Physics. Each year, the editors select a few notable articles published in the journal that year that present ground-breaking research.
The article demonstrates a key problem in two of the most popular DFT or density functional theory models in predicting the correct phase diagram of water. The DFT models describe the underlying interactions between water at the molecular level, incorporating the interactions between the nuclei and the electrons of the system. Both of those DFT models suggest that the melting temperature of ice is too high, almost 150°F higher than the value that nature has settled on.
"So if you use those models to describe water at room temperature, you do not get the regular liquid but instead a supercooled glassy state that does not look like nature's most ubiquitous solvent," said Dr. Sotiris Xantheas, the principal author on the paper. This finding will help researchers fine tune DFT models to achieve a closer match to what's observed during experiments.
This seminal article is freely available online until the end of August 2010.
Reference: Yoo S, XC Zeng, and SS Xantheas. 2009. "On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals." Journal of Chemical Physics 130:221102.