Enabling e-Research in Combustion Research Community

T.V Pham1, P.M. Dew1, L.M.S. Lau1 and M.J. Pilling2

1School of Computing

2School of Chemistry

University of Leeds

2

Outline

• Combustion research community

– Research focus and process

– Current limitations and issues

– Requirements

• The Collaborative e-Science Architecture

• Early user evaluation results

• Application of the Collaborative e-Science Architecture to combustion research community

• Future work

• Conclusions

3

Combustion Research Community

• The central focus is on modelling of chemical reaction mechanisms

• Consist of members from around the world

• Related to reaction kinetics and atmospheric research communities

4

3-Stage Modelling Process in Combustion Research

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Limitations and Issues

• Data necessary for generation of new models are scattered in the community

• Lack of coordination across research groups making the gathering and evaluation of data more difficult

• Use of many different custom built data formats

• Need support for computational capability

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Requirements from Combustion Research Community

• A collaborative infrastructure to support their distributed collaborations

• Allow scientists who are working on the same or similar research activities to dynamically form working groups

• Provide efficient support for timely collaborations within and across working groups

– Sharing expert knowledge, day-to-day working data to speed up the data collection and evaluation process.

• Provide easy access to computational intensive resources

– Time and resource consuming simulations and analyses

– Storage of large amount of experimental data.

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Grids & Web-based Portal Approach

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The Collaborative e-Science Architecture (CeSA) - Goals

• To be scalable with respect to decentralised nature of scientific communities.

• Able to support scientific collaborations at different levels of granularity

• Able to provide access and enables back-end computationally intensive resources for complex computation and storage requirements.

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The Collaborative e-Science Architecture (CeSA)

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Potentials of P2P Computing

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CeSA Service Oriented Architecture

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GridOGSA Services

Computation and Date ResourcesChemical Reaction Data Library

Application Specific ServicesWG Service

(e.g. security) Modelling Services Data Services

P2P

Model Repository

UserCommunity node (e.g. modeler, end-user, scientist

c

Data nodee.g. experimentalistdata curator

D

Workgroupcoordinator WG

Collaborative Presentation and Interaction

i/o

Input/Output

Collaborative P2P Middleware

Service ClientCommunity &

Communication

Resource Manager(sharing, discovery, annotation

classification ontology )

Core P2P Services (e.g. security, Identigation & connectivity)

CeSA System Architecture

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Ontology-based Adaptive Approach to Resource Discovery

• For resource discovery in the P2P collaborative environment of the CeSA

• Provide an efficient mechanism for query routing by exploiting user interests

– Try to forwards search queries to peers that most likely to have the answers

• Use ontology for classification of user interests

• Learn from past query results to know other peers’ interests in order to adaptively route query

• Simulation results showed significant improvement over the basic flooding approach

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Early User Evaluation

• A prototype instance of the CeSA was built using JXTA P2P platform and Globus Toolkit version 3

• A number of simulation programs in for chemical reaction mechanism were wrapped into Grid Services

• The prototype was evaluated by potential users from reaction kinetics research group at The University of Leeds

• Initial results were positive:

– “A fully working system would benefit the atmospheric chemistry group provided it was widely accepted by the whole community”

– “I think that our group would certainly use such a system if it proved to be the way forward in e-Science (which I feel it is) and the community embraced the use of such a system”

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Application of the CeSA to Combustion Research Community

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Addressing the Limitations and Issues

• Making scattered data easily accessible through P2P resource discovery

• Identifying expertise for potential collaborations through P2P collaborative environment

• Supporting the modelling process with computational and data resources from the Grid environments using Grid/Web Services.

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Conclusions and Future Work

• Early user evaluation has confirmed the potential of the CeSA, particular on the use of P2P collaborative environment to support distributed scientific collaborations

• CeSA can also potentially be used for the combustion research community, which is closely related to the reaction kinetics community

• Further user evaluation of the CeSA on the combustion research community is being planned

• Further work is also necessary on the management of ontology in the P2P environment

• Research on technical qualities include security, connectivity and scalability of resource discovery of P2P application.