Next Steps in Using

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Multiagency Coordinating Committee for Combustion Research:

Next Steps in Using

Combustion Cyberinfrastructure

Phil Westmoreland

Program Director, Combustion, Fire, and Plasma Systems; NSF/ENG

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

Multiagency Coordinating Committee for Combustion Research:

DoD
-

DOE
-

FAA
-

NASA
-

NIST
-

NSF

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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


MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

What is cyberinfrastructure
-

and what isn’t it?

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

(1)
Automating the Generation of

Detailed Chemical Mechanisms

Bill 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.

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

(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 H
2
/O
2
.



MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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.


MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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.



MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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.


MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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).


MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

Virtual Organizations (VOs) can couple all three.


We’ll hear from TNF and PrIMe as two examples.


Not just websites…

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

Useful, but compare to capabilities of nanoHub.org :

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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


MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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.


MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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.

MACCCR Workshop on Advancing Cyberinfrastructure, San Diego CA, March 28
-
29, 2007

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