Collaboratory for Multi-scale Chemical Science

1
Collaboratory for Multi-scale Chemical Science
http//cmcs.org
Chemical Science Application Areas

• The Multi-scale Challenge
• Impact of Chemical Science relies upon flow of
  information across many physical scales
• Data from smaller scales supports models at
  larger scales
• New knowledge is assimilated from different data
  and toolsat each scale
• Critical science lies at scale interfaces
• Molecular properties, transport
• Validated chemical mechanisms, reduced mechanisms
• Chemistry - turbulence interactions
• Impact through industrial application is
  mostlyat larger scales, but industrial RD draws
  on all scales
• Multi-scale information is complex and its
  pedigree matters
• The propagation of data pedigree across scales is
  difficult
• Data is validated and annotated in
  post-publication processes
• Multi-scale science faces barriers
• Normal publication route is slow
• Data and meta-data are not easily available
• Incompatible data formats and undocumented
  metadata thwart information exchange
• The researchers and facilities involved are
  distributed geographically and among multiple
  disciplines
• Complexity of multi-scale science can lead to
  unnecessary duplication and impede investment of
  research dollars

CMCS Team Thomas C. Allison,6 Sandra Bittner,3
Brett Didier,2 Michael Frenklach,8 William H.
Green, Jr.,7 Darrian Hale,1 Mihael F.
Hategan-Marandiuc,3 Carina Lansing,3 Gregor von
Laszewski,3 David Leahy,1 James D. Myers,2
Michael Minkoff, 3 David Montoya,5 Luwi Oluwole,7
Carmen Pancerella,1 Reinhardt Pinzon,3 William
Pitz,4 Larry Rahn,1 Jane Riese,5 Branko Ruscic,3
Karen Schuchardt,2 Albert F. Wagner,3 Theresa
Windus,2 Christine Yang,1 and Ginger Young5

• SciDAC Reacting Flow Simulations
• Detection and tracking of features in large-scale
  simulation data sets for BES SciDAC reacting flow
  simulations
• Contact David Leahy, SNL

• Chemical Model Reduction
• Web-service hosted for computational reduction of
  chemical models against specific ranges of
  validity
• Contact Bill Green, MIT

1Sandia National Laboratories, Livermore, CA
2Pacific Northwest National Laboratory,
Richland, WA 3Argonne National Laboratory,
Argonne, IL 4Lawrence Livermore National
Laboratory, Livermore, CA 5Los Alamos National
Laboratory, Los Alamos, NM 6NIST, Gaithersburg,
MD 7Massachusetts Institute of Technology,
Cambridge, MA 8University of California,
Berkeley, CA

• PrIMe Process Informatics Model
• International collaboration for generation of
  predictive kinetic models based on the best
  current experimental and theoretical data
• Contact Michael Frenklach, UCB

REACTIONLAB
Abstract The goal of the CMCS project is to
enable chemical scientists to conquer barriers to
rapid sharing of validated information and open
new paradigms for multi-scale science. The
emerging vision for meeting these requirements is
a chemical science knowledge grid, which
incorporates advances being made in semantic web,
informatics, collaboratory, and grid communities.
This is being accomplished by developing and
publicly deploying an adaptive informatics
infrastructure that integrates a set of key
collaboration tools, chemistry-specific
applications, data resources, and services, such
as a Chemical Science Portal enabling
data-centric project- and community-level
collaboration, XML data/metadata management
services enabling annotation and data discovery,
and tools for security, notification, and
collaboration. The CMCS environment is currently
used by several pilot groups in the combustion
research community and other areas of chemistry.
The capabilities of CMCS, together with several
new scientific results enabled by CMCS were
showcased at SC02 and SC03.

• HCCI Consortium
• A Multi-University Consortium formed to address
  Homogenous Charge Compression Ignition (HCCI)
  Engines
• Contact Bill Pitz, LLNL

• Real Fuels Chemistry
• NIST project on chemistry of realistic fuels
• Contact Tom Allison, NIST

• CMCS Objectives
• Architect and build an adaptive informatics
  infrastructure enabling multi-scale science
• XML data/metadata management services
• Chemical Science Portal enabling data-centric
  project- and community-level collaboration
• Middleware and tools for security, notification,
  collaboration
• Pilot project within combustion research
  community
• Enable rapid exchange of multi-scale
  data/pedigree
• Integrate chemical science tools that generate,
  use and archive metadata
• Demonstrate the power of adaptive infrastructure
  to existing and new areas as CMCS evolves
• Development environment for an evolving set of
  collaborative cross-scale science tools
• Develop collaborative data pedigree/annotation
  tools
• Explore and develop a prototype knowledge grid
  capability
• Gain adoption and continued support by science
  community participation
• Document success and continuation path

• IUPAC
• International Union of Pure Applied Chemistry
  Task Group on Thermochemistry of Radicals
• Contact Branko Ruscic, ANL

• Quantum Chemistry
• BES SciDAC Chemistry, EMSL Chemistry Program, NW
  Chem, ECCE
• Contact Theresa Windus, PNNL

Chemical Science Informatics Architecture
CMCS Metadata Structure
Metadata
Resource Name CH3OOqueryResult.xml Title ATcT
Thermochemistry Data Table for Methylperoxy
radical Creation Date 2003-11-10 Creator
Branko Ruscic Contributors Reinhardt Pinzon,
Albert F. Wagner, Melita L.Morton, Gregor von
Laszewski, Sandra Bittner, Sandeep
Nijsure Keywords Thermodynamics, molecule,
species MIME Type text/xml-activetables-thermoc
hemistry
Annotations
Provenance Relationships
Content
references
hastranslations
O Atom Reference ATcT AtomicLexicon in
MainLibrary (1.027)
Plot View (text/html)
ATcT Bibliography in Main Library (1.027)
JANAF format (text/plain)
ATcT PolyatomicRRHOLexicon
hasinputs
references
ATcT NetworkEncyclopedia
ATcT SpeciesDictionary
pitzNotesBibliography
issanctionedby
ATcT PreferredEnthalpiesCompendium
IUPAC
CMCS Development Partnerships
CMCS is Funded by
SciDAC PI MeetingCharleston, SC March 22-24,
2004
National Collaboratory Program