Collaboratory for Multi-scale Chemical Science (CMCS) introduces data-sharing web portal to “change the way chemical science is done”

PHOENIX, Ariz. — At the Supercomputing 2003 show in Phoenix this week, Sandia National Laboratories and an interdisciplinary team of scientists representing seven other institutions are demonstrating a new online data-sharing Web portal that may eventually change the way chemical science is done.

According to Larry Rahn, a senior scientist at Sandia and the director of the project, the Collaboratory for Multi-scale Chemical Science (CMCS, www.cmcs.org) is designed to break down existing barriers to rapid sharing of validated chemical science information and open new paradigms for collaborative science. At SC2003, said Rahn, CMCS team members will offer presentations of the emerging technology and demonstrate how it will make the work of chemical scientists more efficient and effective.

Initiated in July 2001, the genesis of the CMCS project was a call by the Department of Energy’s Scientific Discovery through Advanced Computing (SciDAC) program to develop more collaborative, team-based approaches to science. “Collaboratories,” as defined by SciDAC, link geographically dispersed researchers, data, and tools via high performance networks to enable remote access to facilities, access to large datasets, shared environments, and ease of collaboration.

The CMCS data sharing portal is a set of collaborative tools and a flexible user interface built on a variety of standards and open-source information technologies that can easily be enhanced or customized through the inclusion of new ‘portlets.’ The portal enables scientists to rapidly form collaborative teams around complex problems, share and evaluate data regardless of format, discover and use data across physical scales, track the ‘pedigree’ of data and annotate entries, share analysis tools, and to make their results available to the broader scientific and industrial community.

The ultimate objective is to convert today’s data and metadata (information about data that facilitates its use by others) into tomorrow’s scientific knowledge environments using state-of-the-art information technologies.

Interdisciplinary teams of scientists that span the sub-disciplines of combustion science are already working to take advantage of the CMCS data portal, and are providing feedback to guide more advanced development. Motivated by a “systems-science approach” to knowledge creation, these teams are integrating information across physical scales of combustion science that range from the electronic structure of atoms and molecules to direct simulations of turbulent combustion phenomena that occur in engines or industrial processes.

Teams include chemical science programs led by the national labs, as well as other collaborations such as the International Union of Pure and Applied Chemistry Task Force, which focuses on providing IUPAC recommended thermodynamic properties for selected free radical and other critical intermediate molecules. Another, PrIMe (Process Informatics Model), is focused on validated chemical kinetic models. A multi-University consortium led by the University of Michigan is also working with CMCS to solve the challenge of Homogenous Charge Compression Ignition (HCCI) Engines.

The CMCS project’s collaborative team includes researchers from Sandia National Laboratories, Pacific Northwest National Laboratory, Argonne National Laboratory, Lawrence Livermore National Laboratory, Los Alamos National Laboratory, National Institute of Standards and Technology, Massachusetts Institute of Technology, and the University of California, Berkeley.