Projects and Collaborations
EMSL Virtual Nuclear Magnetic Resonance Facility
The Virtual Nuclear Magnetic Resonance Facility (VNMRF) was designed to enhance access to the nuclear magnetic resonance spectrometers in PNNL's Environmental Molecular Sciences Laboratory (EMSL). The VNMRF combines secure remote/collaborative operation of the NMR spectrometers over the Internet with real-time videoconferencing, remotely controlled laboratory cameras, a customized Web-based Electronic Laboratory Notebook, and other capabilities. Remote users can see and converse with EMSL researchers, directly control the spectrometers, and collaboratively analyze results. In addition to supporting EMSL users, who submit proposals to use this virtual facility, the VNRMF project provides an opportunity to learn about the social and research process changes required to work effectively with remote colleagues.
Scientific Annotation Middleware (SAM)
We are creating a Scientific Annotation Middleware (SAM) system that will provide researchers and developers with the capabilities necessary to manage the complexity resulting from the collaborative, cross-disciplinary, compute-intensive research enabled through the SciDAC initiative. SAM will include components and services that enable researchers, applications, problem solving environments (PSE) and software agents to create metadata and annotations about data objects and the semantic relationships between them. Human access to the middleware will be through a researcher?s notebook interface available via desktop computers and PDA devices. SAM will also support manual and programmatic queries across entries generated by these multiple sources. This research, performed by the same team that created the very successful DOE2000 electronic notebook project, will lead to fundamentally new and more complete, effective, and efficient ways to document the scientific work performed in SciDAC and across DOE.
Collaboratory for Multiscale Chemical Science
Our mission is to develop a pilot Collaboratory for the Multi-scale
Chemical Sciences (CMCS) that will bring 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. The CMCS will
use advanced collaboration and metadata-based data management
technologies to develop an MCS (Multi-scale Chemical Sciences) portal
providing community communications mechanisms and data search and
annotation capabilities. The portal will also provide capabilities for
defining and browsing cross-scale dependencies between data produced at
one scale that is used as input for computations at the next.
Notification mechanisms will make both researchers and their
applications aware of updated values of relevant information such as
reaction rates. The CMCS and its MCS portal will provide mechanisms to
enhance the coordination of research efforts across related
sub-disciplines in the chemical sciences, focusing research at one
scale on obtaining or refining values critical in the next, reducing
work performed using limited or outdated values, and enhancing the
ability of the community to meet the national research challenges of
DOE.
Integrated Modeling and Simulation.
This project focuses on the development of tools to support integrated finite element modeling and simulation research, with the specific goal of enabling engineers to seamlessly integrate results from commercial software tools. By supporting an integrated multi-step simulation process in which the complete results of one step become the input to the next step, ensuring that critical simulation history data is not lost in the process, the software will enable engineers to make revolutionary advances in the modeling and simulation of manufacturing processes involving lightweight materials.
Virtual Modeling and Simulation Environment.
Using the Java technology and the tools created in the Integrated Modeling and Simulation project, we are developing a virtual environment in which automotive engineers can collaboratively review the results of multi-stage finite element modeling and simulation efforts. Multi-step simulation history is presented for review, annotation, and modification by manufacturing designers. The virtual environment enables design engineers to view results produced by traditional finite element simulation codes inside the virtual environment, collaborate with other engineers, and see how steps in a multi-stage modeling and simulation process contribute to differences in the end result.
Integrated Modeling and Simulation (IMS).
Development of tools to support integrated finite element modeling and simulation capabilities that enables engineers to seamlessly integrate results from commercial finite element modeling software tools. By supporting an integrated multi-step simulation process in which the complete results of one step become the input to the next step, ensuring that critical simulation history data is not lost in the process, the project will enable engineers to make revolutionary advances in the modeling and simulation of manufacturing processes involving lightweight materials.
Enhancing Science Education at Eastern Oregon University.
Professor Anna Cavinato of Eastern Oregon University's (EOU) Department of Chemistry has been a PNNL Affiliate Staff Scientist (PASS) since 1997 and has accumulated a great deal of experience using collaborative tools. She and her students have used the Electronic Lab Notebook for three consecutive years as part of EOU's Chemistry 422: Instrument Analysis Laboratory course. Dr. Cavinato has also used the ELN to remotely mentor undergraduate students working at PNNL during summer internships. In 1997, she mentored students working with web developers and mass spectroscopists in EMSL to developed a web tutorial on Fourier Transform Ion Cyclotron Resonance (FT-ICR) Mass Spectroscopy, using a shared notebook to exchange notes and view the text, images, and animations being developed. Dr. Cavinato and her students also invite PNNL researchers to give remote guest lectures using CORE2000 and other collaborative tools. In general, students can see and hear the lecturer, view their presentation, and ask questions. In some cases, the lecturer also gives a live demonstration of EMSL instruments and analysis software.
Using Collaborative Software to Build Collaborative Software. Student-originated Software Projects with The Evergreen State College
The best efforts of computer users and software engineers have not alleviated critical software development problems: software is often late and over-budget, does not meet user needs or expectations, or is socially irresponsible. The "software crisis" is not just a matter of technology, but a problem of creativity and invention, organization, psychology, artistic design, group dynamics and culture. In addition considerable knowledge and understanding of an application area is needed to design, implement, market, sell, deploy, support and maintain a successful system.
Evergreen's Student Originated Software program is designed to address these issues and prepare students to face these problems. The full time, year-long program, involving a program seminar, advanced studies in object-oriented analysis, design and programming; and software engineering, and a year-long development project, provides not only in-depth practical experience but also an understanding of the inherent difficulty of writing responsible, effective software.
SOS software development projects must address the real-world needs of external customers. The EMSL Collaboratory team participates in the program as a remote "customer" with project needs involving collaborative tool development. In the fall, students organize themselves into teams according to interests and skills. Each team identifies a viable project during negotiations with their "customer" and performs a preliminary systems analysis and feasibility study. Students demonstrated their work through informal presentations during the quarter and a final formal presentation of the project proposal, and a project notebook. In the winter and spring, project work continues with system design, detailed design, system and component test planning, and implementation. Each project team meets frequently with faculty and maintains close communication with customers. When working with the Collaboratory project, much of the communication is done via the Internet, using email, CORE2000, and the ELN. In many cases, students from Evergreen SOS teams have been invited to enhance their creations during summer fellowships at PNNL.
Site-Specific Advisory Board.
Evaluated one of the DOE's initiatives for increasing public participation in decision making at Department of Energy sites. This effort involved the development of criteria for evaluating the effectiveness of the site-specific advisory boards in achieving the mutually agreed upon goals of the boards. The criteria included the effectiveness with which the groups formed, performed their board activities, and provided the DOE with consensually-reached recommendations.
Hanford Site Entry Center.
Design of a new entry center to deal with reception and security issues related to controlling site access of visitors. The Center combined several functions that were housed in separate site organizations, requiring the development of an operational plan and the specification of workforce skill requirements.