New Approaches for Collaborative Sharing of Chemical Model Data and Analysis Tools
The urgent need for high-efficiency, low-emission energy utilization technologies for transportation, power generation, and manufacturing processes presents difficult challenges to the combustion research community. The required predictive understanding requires systematic knowledge across the full range of physical scales involved in combustion processes--from the properties and interactions of individual molecules to the dynamics and products of turbulent multi-phase reacting flows. Innovative experimental techniques and computational approaches are revolutionizing the rate at which chemical science research can produce the new information necessary to advance our combustion knowledge. But the increased volume and complexity of this information often makes it even more difficult to derive the systems-level knowledge we need. Combustion researchers have responded by forming interdisciplinary communities intent on sharing information and coordinating research priorities. Such efforts face many barriers, however, including lack of data accessibility and interoperability, missing metadata and pedigree information, efficient approaches for sharing data and analysis tools, and the challenges of working together across geography, disciplines, and a very diverse spectrum of applications and funding. This challenge is especially difficult for those developing, sharing and/or using detailed chemical models of combustion to treat the oxidation of practical fuels. This is a very complex problem, and the development of new chemistry models requires a series of steps that involve acquiring and keeping track of a large amount of data and its pedigree. Also, this data is developed using a diverse range of codes and experiments spanning ab initio chemistry codes, laboratory kinetics and flame experiments, all the way to reacting flow simulations on massively parallel computers. Each of these processes typically requires different data formats, and often the data and/or analysis codes are only accessible by personally contacting the creator. Chemical models are usually shared in a legacy file format, such as Chemkin [1] or FlameMaster [2], often without needed metadata and pedigree information. Detailed reaction mechanisms are usually too large for efficient operation of chemical reacting flow solvers so there is also much work aimed at reducing number of species and reactions in a fashion consistent with the accuracy needs of the simulation. In the best of cases, this results in a proliferation of diverse models that are difficult to find or trace to their origins. 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.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15011540
- Report Number(s):
- UCRL-CONF-209117; TRN: US200507%%523
- Resource Relation:
- Conference: Presented at: 2005 Joint Meeting of the U.S. Sections of The Combustion Institute, Philadelphia, PA (US), 03/20/2005--03/23/2005; Other Information: PBD: 19 Jan 2005
- Country of Publication:
- United States
- Language:
- English
Similar Records
Portal-based knowledge environment for collaborative science.
A Collaborative Informatics Infrastructure for Multi-scale Science
Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL PROTECTION
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ACCURACY
CHEMISTRY
COMBUSTION
COMMUNITIES
COMPUTERS
FLAMES
GEOGRAPHY
KINETICS
MANAGEMENT
MANUFACTURING
OXIDATION
POWER GENERATION
PROLIFERATION
REACTION KINETICS
SIMULATION
TRANSFORMATIONS