Spring 2008
In This Issue:
Materials Modeling and Simulation
The two classic approaches to scientific discovery – the theoretical/analytical and the experimental/observational – have been joined by a third method – computational modeling/simulation – that incorporates and complements both of the classic approaches.
Virtual experiments in numerically based, atomic level simulations of materials, materials defects, and materials synthesis, are on the verge of transforming materials science and chemistry as materials are created functionally by design, and chemical reactions are understood and directed with greater precision. As computational power and memory expand exponentially, it is possible to predict the actual atomic level interactions within complex synthetic materials and materials systems. Computational methods have also been developed to predict mechanical properties at the micro- and macro-scale, guided by feedback from experimental results.
New breakthroughs in materials design and synthesis are crucial to solving the kinds of energy and environmental problems facing society in the 21st century. As a tool to expand the classic methods of research, computation can accelerate the breakthroughs in materials design that are necessary for hydrogen storage, fuel cell membranes, CO2 capture and sequestration, solar cell materials, biofuel catalysts, and superconductivity, among the many vital areas of research currently underway at Penn State.
Computation as a research tool is rapidly expanding throughout the materials community. Funding programs, such as the National Science Foundation’s Cyber-Enabled Discovery and Innovation initiative and the Department of Energy’s new Frontiers Research Centers initiative, are encouraging researchers to create multidisciplinary teams of information scientists and domain specialists to tackle challenging science and engineering problems.
With resources that range from powerful university based computation centers to the vast TeraGrid – the world’s largest distributed computational network for open scientific research – the tools to understand and design important new materials are now at hand. The Virtual Experimentalists featured in this issue are among the pioneers on this new scientific frontier.
