# Presentation: 408872

## Collaboratory for Multi-scale Chemical Science

**Collaboratory for Multi-scale Chemical Science**

***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.

- SciDAC PI MeetingCharleston, SC March 22-24, 2004

***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 Young**_**5**_

***Chemical Science Application Areas***

***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**

***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**

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

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

***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**

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

**http://cmcs.org**

***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**

***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 tools****at each scale**
**Critical science lies at scale interfaces**
**Molecular properties, transport**
**Validated chemical mechanisms, reduced mechanisms**
**Chemistry - turbulence interactions**
**Impact through industrial application is mostly****at larger scales, but industrial R&D 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**

**REACTIONLAB**

- 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

***CMCS Development Partnerships***

***CMCS is Funded by***

***National Collaboratory Program***

**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-thermochemistry

- Plot View (text/html)

- JANAF format (text/plain)

- O Atom Reference – ATcT AtomicLexicon in MainLibrary (1.027)

- ATcT Bibliography in Main Library (1.027)

- ATcT NetworkEncyclopedia

- ATcT SpeciesDictionary

- hastranslations

- hasinputs

- IUPAC

- issanctionedby

- references

- ATcT PolyatomicRRHOLexicon

- pitzNotesBibliography

- references

- ATcT PreferredEnthalpiesCompendium

**Annotations**

**CMCS Metadata Structure**

**Provenance**
**Relationships**

**Content**

**Metadata**

***Chemical Science Informatics Architecture***