Edward Maginn
Ed Maginn - website
maginn.1@nd.edu
The Maginn group focuses on developing a fundamental understanding of the link between the physical properties of materials and their chemical constitution. The main tool we use is molecular simulation. In this approach, a detailed geometric and energetic model of the material of interest is created and then simulated using large scale high performance computing. By subjecting the resulting molecular conformations to statistical mechanical analysis, macroscopic properties may be computed.
Our major interests are in computing thermodynamic and transport properties of fluids and solids. Our work associated with the Materials Science of Actinides project will involve calculations that aim to understand the speciation and reaction mechanism of UO2+ hydrolysis, the role ligands play in uranyl polyhedra complexation reactions, and the development of accurate classical potentials which will enable actinide species to be simulated in the condensed phase.
The Maginn group, June 2009: From left to right: Marcos Perez-Blanco, Craig Tenney, Hao Wu, Craig Powers, Tom Rosch, Gabi Raabe, Ed Maginn, Sai Jayaraman, Jindal Shah, Hongjun Liu and Pavi Tiruppathi. Not shown: Andrew Paluch and Patrick Yee.
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