A Collaborative Informatics Infrastructure for Multi-Scale Science

Authors:
James D. Myers;Thomas C. Allison;Sandra Bittner;Brett Didier;Michael Frenklach;William H. Green, Jr.;Yen-Ling Ho;John Hewson;Wendy Koegler;Carina Lansing;David Leahy;Michael Lee;Renata Mccoy;Michael Minkoff;Sandeep Nijsure;Gregor Von Laszewski;David Montoya;Luwi Oluwole;Carmen Pancerella;Reinhardt Pinzon;William Pitz;Larry A. Rahn;Branko Ruscic;Karen Schuchardt;Eric Stephan;A. Wagner;Theresa Windus;Christine Yang
Affiliations:
National Center for Supercomputing Applications, Champaign-Urbana 61820;NIST, Gaithersburg 20899-8381;Argonne National Laboratory, Argonne 60439-4844;Pacific Northwest National Laboratory, Richland 99352;University of California, Berkeley 94720-1740;NIST, Gaithersburg 20899-8381;Los Alamos National Laboratory, Los Alamos 87545;Sandia National Laboratories, Livermore 94551-0969;Sandia National Laboratories, Livermore 94551-0969;Argonne National Laboratory, Argonne 60439-4844;Sandia National Laboratories, Livermore 94551-0969;Sandia National Laboratories, Livermore 94551-0969;Pacific Northwest National Laboratory, Richland 99352;Argonne National Laboratory, Argonne 60439-4844;Argonne National Laboratory, Argonne 60439-4844;Argonne National Laboratory, Argonne 60439-4844;Los Alamos National Laboratory, Los Alamos 87545;MIT, Cambridge 02139;Sandia National Laboratories, Livermore 94551-0969;Argonne National Laboratory, Argonne 60439-4844;Lawrence Livermore National Laboratory, Livermore 94551;Sandia National Laboratories, Livermore 94551-0969;Argonne National Laboratory, Argonne 60439-4844;Pacific Northwest National Laboratory, Richland 99352;Pacific Northwest National Laboratory, Richland 99352;Argonne National Laboratory, Argonne 60439-4844;Pacific Northwest National Laboratory, Richland 99352;Sandia National Laboratories, Livermore 94551-0969
Venue:
Cluster Computing
Year:
2005

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Abstract

The Collaboratory for Multi-scale Chemical Science (CMCS) is developing a powerful informatics-based approach to synthesizing multi-scale information in support of systems-based research and is applying it within combustion science. An open source multi-scale informatics toolkit is being developed that addresses a number of issues core to the emerging concept of knowledge grids including provenance tracking and lightweight federation of data and application resources into cross-scale information flows. The CMCS portal is currently in use by a number of high-profile pilot groups and is playing a significant role in enabling their efforts to improve and extend community maintained chemical reference information.