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New Approaches for Collaborative Sharing of Chemical Model Data and Analysis Tools.

DE200515011540

Publication Date	2005
Personal Author	Schuchardt, K.; Oluwole, O.; Pitz, W.; Rahn, L. A.; Green, W. H.; Leahy, D.; Pancerella, C.; Sjoeberg, M.; Dec, J.
Page Count	12
Abstract	The Collaboratory for Multi-scale Chemical Science (CMCS) brings together leaders in scientific research and technological development across multiple DOE laboratories, other government laboratories and academic institutions to develop an informatics-based approach to synthesizing multi-scale information to create knowledge in the chemical sciences. CMCS applies advanced collaboration and metadata-based data management technologies to develop an open source multiscale informatics toolkit serving as the basis for a CMCS web portal. The portal enables cross-scale data discovery, viewing, comparison, transformation and exchange while facilitating community formation, communication, and data development. The portal also includes tools for browsing cross-scale data dependencies and mechanisms to integrate custom and community resources into active research projects. CMCS researchers are populating the portal with key chemistry data and integrating important chemistry applications. Additionally, several new chemical informatics applications supported by the project are being made available as portal-centric web services. These capabilities are being piloted internationally across several scales by interacting groups of leading researchers in combustion science. Of particular interest here, is that the CMCS team is developing new approaches that facilitate collaborative sharing of chemical model data and analysis codes. In this paper, we will briefly describe the relevant CMCS infrastructure and tools in the context of an ongoing collaboration motivated by the desire to understand and control Homogenous Charge Compression Ignition (HCCI) in internal combustion engines. We will relate the issues and progress in developing XML based formats for large detailed chemical models, methods for documentation and viewing metadata, and implementations of translations to other useful formats. As an example of one way collaborative analysis codes can be implemented in CMCS, we will focus on the Range Identification and Optimization Tool (RIOT). RIOT is a software tool designed to reduce the number of reactions in a reaction mechanism to just those needed to maintain a specified chemical accuracy in the predictions of the resulting reduced mechanism. The approach for the ultimate use of such reduced models in HCCI research will also be briefly described. We intend to present in this way a vignette of how CMCS is providing new approaches to make research with practical combustion models easier, and to invite broader participation.
Keywords	Data management Combustion Data analysis Internal combustion engines Computer models Chemical models Informatics CMCS(Collaboratory for Multi-scale Chemical Science) RIOT(Range Identification and Optimization Tool) HCCI(Homogenous Charge Compression Ignition)
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200518

New Approaches for Collaborative Sharing of Chemical Model Data and Analysis Tools.

New Approaches for Collaborative Sharing of Chemical Model Data and Analysis Tools.
DE200515011540

Publication Date	2005
Personal Author	Schuchardt, K.; Oluwole, O.; Pitz, W.; Rahn, L. A.; Green, W. H.; Leahy, D.; Pancerella, C.; Sjoeberg, M.; Dec, J.
Page Count	12
Abstract	The Collaboratory for Multi-scale Chemical Science (CMCS) brings together leaders in scientific research and technological development across multiple DOE laboratories, other government laboratories and academic institutions to develop an informatics-based approach to synthesizing multi-scale information to create knowledge in the chemical sciences. CMCS applies advanced collaboration and metadata-based data management technologies to develop an open source multiscale informatics toolkit serving as the basis for a CMCS web portal. The portal enables cross-scale data discovery, viewing, comparison, transformation and exchange while facilitating community formation, communication, and data development. The portal also includes tools for browsing cross-scale data dependencies and mechanisms to integrate custom and community resources into active research projects. CMCS researchers are populating the portal with key chemistry data and integrating important chemistry applications. Additionally, several new chemical informatics applications supported by the project are being made available as portal-centric web services. These capabilities are being piloted internationally across several scales by interacting groups of leading researchers in combustion science. Of particular interest here, is that the CMCS team is developing new approaches that facilitate collaborative sharing of chemical model data and analysis codes. In this paper, we will briefly describe the relevant CMCS infrastructure and tools in the context of an ongoing collaboration motivated by the desire to understand and control Homogenous Charge Compression Ignition (HCCI) in internal combustion engines. We will relate the issues and progress in developing XML based formats for large detailed chemical models, methods for documentation and viewing metadata, and implementations of translations to other useful formats. As an example of one way collaborative analysis codes can be implemented in CMCS, we will focus on the Range Identification and Optimization Tool (RIOT). RIOT is a software tool designed to reduce the number of reactions in a reaction mechanism to just those needed to maintain a specified chemical accuracy in the predictions of the resulting reduced mechanism. The approach for the ultimate use of such reduced models in HCCI research will also be briefly described. We intend to present in this way a vignette of how CMCS is providing new approaches to make research with practical combustion models easier, and to invite broader participation.
Keywords	Data management Combustion Data analysis Internal combustion engines Computer models Chemical models Informatics CMCS(Collaboratory for Multi-scale Chemical Science) RIOT(Range Identification and Optimization Tool) HCCI(Homogenous Charge Compression Ignition)
Source Agency	Technical Information Center Oak Ridge Tennessee
Corporate Authors	Lawrence Livermore National Lab., CA.; Department of Energy, Washington, DC.
Supplemental Notes	Sponsored by Department of Energy, Washington, DC.
Document Type	Technical Report
NTIS Issue Number	200518