Molecular Science Computing: 2010 Greenbook

摘要

Advanced high-performance computing (HPC) resources are crucial to enable world-class fundamental research with the increasingly predictive, system-level simulation tools necessary for breakthrough discoveries addressing complex environmental science challenges facing the U.S. Department of Energy (DOE) and the nation. It is widely recognized that complex scientific problems are solved using multidisciplinary science, which demands the close integration of cutting-edge experiments and simulations, as well as instantaneous access to data coupled with essential analysis and visualization capabilities. As a national user facility, the William R. Wiley Environmental Molecular Sciences Laboratory, or EMSL, provides its users with a tightly integrated scientific environment in the environmental molecular sciences. To accelerate scientific discovery and technological innovation in environmental molecular sciences, EMSL features essential transformational experimental and HPC capabilities that enable unique cross-discipline approaches to complex scientific problems. EMSL's research is focused around its three Science Themes: Biological Interactions and Dynamics, Geochemistry/Biogeochemistry and Subsurface Science, and Science of Interfacial Phenomena.