What We Do at PNNL

Key components that are utilized at PNNL to develop problem-solving environments include:

Integration of diverse frameworks
Collaborative technologies inlcuding scientific workflows, sychronous and asynchronous collaboration techniques
Systems architecture design and implementation including common security models and remote access
Visualization software and model execution
Large-scale data management
Resource discovery and management
Electronic laboratory notebook.

At PNNL, these components support problem solving environments of work flow, task management, and decision support. Through partnering with domain experts, PNNL develops CPSEs that support the expeditious generation, analysis, visualization and sharing of complex multi-dimensional data and its transformation into results that assists the scientific discovery process.

While the range of domains to which CPSEs may be applied is unlimited, efforts at PNNL have focused in areas of chemistry, material sciences, climatology, combustion, engineering, and manufacturing.

PNNL has found that the key to successful development of CPSEs is to create cross-disciplinary teams for the requirements, design and development stages of the software process. The mix of computer scientists, mathematicians, physicists, engineers, and domain specialists provides a base from which to develop software that focuses on solving the right problems. Cross-disciplinary project teams at PNNL ideally include a domain scientist, computer scientist, and an applied mathematician. By creating multi-divisional and multi-laboratory teams we have been very successful in acquiring the diversity and the funding necessary to develop CPSEs in our focus areas.

Internal investments at PNNL have focused on the development of base technologies, required for all problem-solving environments, while programmatic funding is used to develop domain-specific CPSEs. Domain-specific CPSEs address special requirements of the scientific domain. Please see examples our work with domain-specific CPSEs.

Current development of the base infrastructure focuses on:

Resource discovery and management
Common security model which supports a variety of communication methods
Remote communications for job setup, launch, and monitoring
Data management using metadata to navigate large data sets
Scientific workflow
Synchronous and asynchronous collaboration techniques
Electronic laboratory notebooks

CPSE development at PNNL has strong support, opportunities, and linkages to PNNL's Overall Strategy and DOE missions. The Environmental Molecular Sciences Laboratory has provided a solid stream of funding for the development of a chemistry specific problem solving environment (PSE), called Extensible Computational Chemistry Environment (Ecce). Ecce software is an operational problem solving environment with installations at many of the Department of Energy (DOE) national laboratories and National Science Foundation (NSF) supercomputing centers.

The DOE 2000 program from the Office of Mathematics, Information and Computational Sciences at DOE continue to support innovative research of collaborative technologies used for scientific purposes. Internal funding provides opportunities to abstract the general parts from Ecce to update the technology in support of the CPSE base infrastructure. Targeted focus areas are in support of DOE's Scientific Simulation Initiative in the areas of combustion research and global climate studies. Additionally, with interest from the DOE Office of Transportation Technologies, advanced manufacturing has become a key target area.