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Krzysztof Szalewicz, UD professor of physics and astronomy, led the development of the first computer model that can accurately predict both the properties of a pair of water molecules and of liquid water.
UD photo by Kathy F. Atkinson

Equipped with high-speed computers and the laws of physics, scientists from the University of Delaware and Radboud University in the Netherlands have developed a new method to “flush out” the hidden properties of water--and without the need for painstaking laboratory experiments.

Their new first-principle simulation of water molecules--based exclusively on quantum physics laws and utilizing no experimental data--will aid science and industry in a broad range of applications, from biological investigations of protein folding and other life processes, to the design of the next generation of power plants.

The research is reported in the article “Predictions of the Properties of Water from First Principles” in the March 2 issue of Science, a prestigious international journal.

Krzysztof Szalewicz, professor of physics and astronomy at the University of Delaware, led the scientific team, which included Robert Bukowski, a former UD postdoctoral researcher who is now at Cornell University, and Gerrit Groenenboom and Ad van der Avoird from the Institute for Molecules and Materials at Radboud University in Nijmegen, Netherlands. The UD research was sponsored by the National Science Foundation.

Through the use of quantum mechanics, the application of the laws of physics at the microscopic level, the scientists were able to generate a new theoretical framework for describing the structure and behavior of the water molecule atom by atom.

The result is a new model -- the first that can accurately predict both the properties of a pair of water molecules and of liquid water.

Among its many applications, the research should help scientists better understand water in not only its liquid form, but in other states as well, such as crystalline forms of ice, and water in extreme conditions, including highly reactive “supercritical” water, which is used to remove pollutants in wastewater and recover waste plastic in chemical recycling, Szalewicz said.

Media contact: Tracey Bryant, (302) 831-8185, [tbryant@udel.edu]
March 5, 2007