Multiagency Coordinating Committee for Combustion Research: Next Steps in Using Combustion Cyberinfrastructure

1. Multiagency Coordinating Committee for Combustion Research:Next Steps in Using Combustion Cyberinfrastructure Phil Westmoreland Program Director, Combustion, Fire, and Plasma Systems; NSF/ENG Multiagency Coordinating Committee for Combustion Research:DoD - DOE - FAA - NASA - NIST - NSF MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28-29, 2007

2. Workshop agenda • Wednesday, March 28, 2007, 1:30-5:30pm • 1:30pm: Review of Workshop context, agenda, and goals • 1:50 pm: Perspectives from the TNF Workshop, Rob Barlow, CRF • 2:35pm: PrIMe – A Virtual Organization; Phil Smith (Utah), Michael Frenklach (Berkeley), Greg Smith (SRI) • 3:20pm: BREAK • 3:40pm: Developing Cyberinfrastructure for Data-Oriented Science and Engineering; Fran Berman, Director, SDSC • 4:20pm: Insights from the Pittsburgh Combustion Simulation Workshop; Geo Richards, NETL • 5:00-5:30pm: Open Discussion • Thursday, March 29, 2007 • 8:00am: Panel-Oriented Discussion of Opportunities and Action Items • 9:30am: Breakout sessions to identify needs • 10:30-11:30am: Recap of breakout sessions; Identification of Action Items

3. What is cyberinfrastructure - and what isn’t it?

4. Combustion research has been a leader in using cyber resources for modeling. For example:

5. Automating the Generation of Detailed Chemical MechanismsBill Green (MIT) - CBET-0312359 • Complicated chemical mechanisms abound in manufacturing, biology, environment, and energy & pollutants from combustion. • Ultimately, they are sets of individual reactions. • Project goal: To automate construction & solution of combustion simulations. • With XML data formats, maintain a large software package, used / modified by many researchers. • Include unambiguous documentation of simulation assumptions. • Generate simulation confidence limits along with the predictions.

6. (2) Using Full Chemistry in Large-Scale Simulations (Turbulent Combustion) Pope, Chew, Guckenheimer, Vavasis, & Givi (Cornell & Pittsburgh)- CBET-0426787 • Using full mechanisms by brute force is not practical to model chemistry in complicated environments. • However, the overall rate of the mechanism is often controlled by a few reactions, subsets of the full mechanism. • Key: Identify the “Intrinsic Low-Dimensional Manifold” (ILDM). • May not be true species and individual reactions, but composites. • May be different ILDM in different regions -- use adaptive chemistry. • Rate still depends on temperature and chemical concentrations only. • Collect each calculation and simply look up rate if T and concentration conditions recur, rather than repeating detailed calculation: • In Situ Adaptive Tabulation (ISAT) • Use these strategies with turbulent LES/FDF model through parallel computing; here, simple H2/O2.

7. However, “cyberinfrastructure” is a fairly recent, useful organizing concept. • It recognizes the coupling of infrastructure: • Computer data acquisition, processing, and storage; • Simulation, now accepted as one of the routine practical tools of conducting science and engineering; • Dramatic increases in computing power, including terascale speed, storage, local cluster computing, and Internet-enabled grid computing; • Ubiquity of the Web, linking people to each other and to information. • Not long ago, none of these advances were established. • Now, they set the stage for new approaches to combustion research and development.

8. In this light, combustion research is a pioneer not only in computing but in use of cyberinfrastructure. • Combustion has been a natural. • Diverse physical and chemical systems. • Large volumes of data: acquisition, archiving, quantified uncertainties, validation, visualization. • Modeling from atoms to autos to the atmosphere. • Cyberinfrastructure is aiding the combined use of computing, networks, and inter-researcher collaboration.

9. CI value cuts across agency missions, too. • Breadth of molecular modeling codes and applications was seeded by sponsored research. • Supercomputer centers for high-performance computing by NSF, DoD, DOE, NASA. • Collaboration tools beyond teleconferencing beginning to be used. • Companies, including DoD contractors, are using data and findings from combustion research.

10. How do we best use it? • More powerful computing: • Grid computing • “Simulation-Based Engineering and Science” • “Cyber-Enabled Discovery and Innovation” • Different ways of collecting data. • Remote sensor networks. • Remote experiments. • More effective collaboration and information transfer: • “Virtual organizations” (gateways, collaboratories).

11. Virtual Organizations (VOs) can couple all three. • We’ll hear from TNF and PrIMe as two examples. • Not just websites…

13. Useful, but compare to capabilities of nanoHub.org :

19. Big or small, both can be useful. • nanoHub.org has wide usage. • In contrast, a virtual organization may be a small group of geographically dispersed collaborators: • Data storage, retrieval, visualization • Models and model results • Data vs model comparisons • Conferencing (NetMeeting, etc.) • Another possibility: An interactive data resource like webbook.nist.gov/chemistry

20. One activity setting the stage for CI action in combustion was an April 2006 workshop. • “Cyber-Based Combustion Science,” Apr 19-20, 2006 • Report authors: Trouvé, Haworth, J.H. Miller, Su, & Violi • See http://www.nsf-combustion.umd.edu/ • Three key themes: • High-performance computing and sensor-driven modeling • Chemical data/software libraries and collaboratories • Education

21. April 2006 NSF Workshop recommendations: • Quantitative, predictive capabilities for engineering-level simulations of combustion systems will require a cyberinfrastructure-enabled framework built around high-performance computing and collaborative science infrastructures: • Ongoing developments in numerical combustion, driven in part by continued access of combustion scientists to high-end HPC centers. • Emergence of chemical digital libraries as data/software stores and collaboratories. • Coordination of efforts in and across other sub-communities of scientists and engineers in a common framework. • Use opportunities to improve combustion education: • Renewed emphasis on pedagogical ties between fundamentals and applications; • Promotion of combustion as a multi-scale discipline; • Integration of data science and scientific computing into the curriculum.

22. That then is our charge. • We want to propose concrete steps forward to aid such approaches. • Listen and comment on different aspects. • Tomorrow, develop specific plans to propose.

23. Workshop agenda • Wednesday, March 28, 2007, 1:30-5:30pm • 1:30pm: Review of Workshop context, agenda, and goals • 2:00 pm: Perspectives from the TNF Workshop, Rob Barlow, CRF • 2:40pm: PrIMe – A Virtual Organization; Phil Smith (Utah), Michael Frenklach (Berkeley), Greg Smith (SRI) • 3:20pm: BREAK • 3:40pm: Developing Cyberinfrastructure for Data-Oriented Science and Engineering; Fran Berman, Director, SDSC • 4:20pm: Insights from the Pittsburgh Combustion Simulation Workshop; Geo Richards, NETL • 5:00-5:30pm: Open Discussion • Thursday, March 29, 2007 • 8:00am: Panel-Oriented Discussion of Opportunities and Action Items • 9:30am: Breakout sessions to identify needs • 10:30-11:30am: Recap of breakout sessions; Identification of Action Items