PNNL

Congratulations to Dr. Greg Schenter and Dr. Chris Mundy, Pacific Northwest National Laboratory, on having their work chosen by the editors of the Journal of Chemical Physics for a special session at the 2018 American Physical Society Meeting. At the world-renowned gathering, physicists share information, ideas and insights through hundreds of sessions and events. In the annual Editors' Choice event, the editors of the Journal of Chemical Physics selected authors of notable articles published in 2017.

Pure water, without any additional trace materials, still has complex properties that scientists are yet to fully understand. To unlock these properties, scientists use density functional theory to study the forces and interaction between water molecules. Schenter and Mundy along with Mirza Galib led a team that tested an adjusted DFT simulation protocol to prove that it can be extended to simulate more complex water properties. The tests proved successful in simulating baseline water measurements. The U.S. Department of Energy's Office of Science funded the work.