Enabling e-Research in Combustion Research Community

1. 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 2

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 3

4. 3-Stage Modelling Process in Combustion Research 4

5. 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 5

6. 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. 6

7. Grids & Web-based Portal Approach 7

8. 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. 8

9. The Collaborative e-Science Architecture (CeSA) 9

10. Potentials of P2P Computing 10

11. CeSA Service Oriented Architecture 11

12. WG D Collaborative Presentation and Interaction c Input/ Output Community node (e.g. modeler, end-user, scientist Data node e.g. experimentalist data curator Workgroup coordinator Collaborative P2P Middleware Resource Manager (sharing, discovery, annotation classification ontology ) Service Client Community & Communication Core P2P Services (e.g. security, Identigation & connectivity) i/o CeSA System Architecture User P2P Application Specific Services WG Service (e.g. security) Modelling Services Data Services Grid OGSA Services Computation and Date Resources Model Repository Chemical Reaction Data Library 12

13. 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 13

14. 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” 14

15. Application of the CeSA to Combustion Research Community 15

16. 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. 16

17. 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. 17