PNNL

Abstract

Energy production and security are among the major challenges facing the nation. Technological breakthroughs must occur for production, storage, and use of energy with performance levels far beyond what is now possible. Only with these breakthroughs will we be able to ensure energy independence, environmental sustainability, and continued economic opportunities. To accomplish our goals will require us to have the ability to design and control matter at the molecular level of electrons and nuclei. Through quantum mechanics we can understand the chemical, electrical, and physical properties of materials. Computational chemistry allows us to examine questions that are not possible or are very difficult to examine in the laboratory. Only with the ability to carry out the computations required for the explicit treatment of quantum mechanics can we hope to pave the way for highly efficient energy technologies needed for the future. Increasingly powerful computational capabilities allows for increasing sophisticated analyses. Scientists at the Pacific Northwest National Laboratory and the University of Zurich are conducting research and developing state-of-the-art molecular simulation tools, combined with increasingly powerful supercomputers, to enable a greater understanding and manipulation of complex chemical processes. Researchers are applying efficient algorithms to obtain the dynamics of atoms and nuclei interacting under the laws of quantum mechanics to develop a new understanding of chemical reactions in solutions and at interfaces, especially as they relate to hydrogen storage and catalysis. The insights gained from these calculations will enable technological advances capable of addressing the U.S. Department of Energy’s (DOE) energy mission and keeping the US at the forefront of technology development.