Combustion has provided society with most of its energy needs for millennia, from igniting the fires of cave dwellers to propelling the rockets that traveled to the Moon. Even in the face of climate change and the increasing availability of alternative energy sources, fossil fuels will continue to be used for many decades. However, they will likely become more expensive, and pressure to minimize undesired combustion by-products (pollutants) will likely increase. Even in the absence of fossil fuels, alternative “combustion fuels” such as ethanol or biodiesel fuels are likely to be used and burned in combustion engines, and their use requires the study of the same issues (e.g., burn efficiency, levels of emissions) as those involved in the combustion of fossil fuels.
The trends in the continued use of fossil fuels and likely use of alternative combustion fuels call for more rapid development of improved combustion systems. New engines that are based on more predictive understanding of combustion processes must be designed for new fuel streams. A cyberinfrastructure (CI) that facilitates the timely dissemination of research results, experimental and simulated data, and simulation tools throughout the combustion community and extends into the engineering design process is necessary for shortening the time lines for combustion research (CR), development, and engineering. The current pace is rate-limited—by isolation, replication, and the reliance on experimentation, which is inherently slower than computer simulation. Experimentation is also an expensive but necessary process, especially for engineering design; it may give only limited understanding about by-products and
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Summary Combustion has provided society with most of its energy needs for millennia, from igniting the fires of cave dwellers to propelling the rockets that traveled to the Moon. Even in the face of climate change and the increasing availability of alternative energy sources, fossil fuels will continue to be used for many decades. However, they will likely become more expensive, and pressure to minimize undesired combus- tion by-products (pollutants) will likely increase. Even in the absence of fossil fuels, alternative “combustion fuels” such as ethanol or biodiesel fuels are likely to be used and burned in combustion engines, and their use requires the study of the same issues (e.g., burn efficiency, levels of emissions) as those involved in the combustion of fossil fuels. The trends in the continued use of fossil fuels and likely use of alter- native combustion fuels call for more rapid development of improved combustion systems. New engines that are based on more predictive understanding of combustion processes must be designed for new fuel streams. A cyberinfrastructure (CI) that facilitates the timely dissemina- tion of research results, experimental and simulated data, and simulation tools throughout the combustion community and extends into the engi - neering design process is necessary for shortening the time lines for com - bustion research (CR), development, and engineering. The current pace is rate-limited—by isolation, replication, and the reliance on experimenta- tion, which is inherently slower than computer simulation. Experimenta- tion is also an expensive but necessary process, especially for engineering design; it may give only limited understanding about by-products and 1
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2 TRANSFORMING COMBUSTION RESEARCH THROUGH CYBERINFRASTRUCTURE scalability, and it may entirely miss the design optimum. A combustion CI will speed up the process of generating and testing designs and predic- tions preceding full-scale experimentation. A cyberinfrastructure is an integrated ensemble consisting of soft- ware tools, computing and communication capabilities, and specialized personnel who distribute computing, information, and communication technologies to facilitate the sharing of information, data, software, and computing resources across a community. Examples of such an ensemble are the nanoHUB,1 a science gateway developed and operated by the National Science Foundation (NSF)-funded Network for Computational Nanotechnology; and the Open Science Grid,2 a national, shared infra- structure of computing resources funded jointly by the Department of Energy (DOE) and NSF. A range of architectures, access protocols, management structures, and data models must be considered and crafted for the intended user community when a cyberinfrastructure is being designed. These must likewise be tailored for the specialized needs and culture of the combus- tion community. Throughout the process of establishing a cyberinfra- structure, care must be taken to ensure buy-in and adoption by the target community. The combustion research field is well positioned to profit signifi- cantly from a community-wide CI. The community is an amalgama- tion of separate subdisciplines, each with its own data, simulation tools, computing resources, conferences, journals, and cultures. In addition, most CR is conducted by small groups, so the community is not drawn together around large facilities or a small set of research problems. Thus, it can be an unnecessarily slow and haphazard process for one group to learn about and then use improved data from another group. Likewise, simulation tools and research results are not necessarily disseminated as easily and quickly as would be optimal. This “friction” in the system might especially impact the engineering design process, which may not have timely access to the best research, data, methodologies, and tools. The capability of a CI for facilitating the effective sharing of information across the boundaries separating groups and subdisciplines within the combustion community has the potential to transform the community. Throughout this report, the study committee identifies new modes of interaction that a combustion CI will enable, new educational tools that it will make available, and improvements in the process of combustion research that it is likely to spur. 1See hubzero.org. Accessed October 15, 2010. 2See opensciencegrid.org. Accessed October 15, 2010.
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3 SUMMARY At the request of the Multi-Agency Coordinating Committee on Com- bustion Research, the National Research Council appointed the Commit - tee on Building Cyberinfrastructure for Combustion Research under the Board on Mathematical Sciences and Their Applications, the Computer Science and Telecommunications Board, and the Board on Chemical Sci- ences and Technology to carry out this study. Appendix F presents biogra- phies of the committee members. This committee was given the following charge: 1. Identify opportunities to improve combustion research through computational infrastructure (CI)3 and the potential benefits to applications; 2. Identify the necessary CI elements (hardware, data management, algorithms, software, experimental facilities, people, support, etc.) through examination of existing CI in combustion research and education and CI experience in other, analogous fields. Evaluate the accessibility, sustainability, and economic models for various approaches, and identify positive and cautionary experiences; 3. Identify CI that is needed for education in combustion science and engineering and how education in those fields should change to prepare students for CI-enabled endeavors; 4. Identify human, cultural, institutional, and policy challenges and discuss how other fields are addressing them; 5. Estimate the resources (funding, manpower, facilities) needed to provide stable, long-term CI for research in combustion; 6. Recommend a plan for enhanced exploitation of CI for combustion research, taking into account possible leveraging of CI being devel- oped for computational science and engineering more generally. In order to conduct this study, the Committee on Building Cyberin - frastructure for Combustion Research met four times between March 9, 2009, and January 20, 2010, in Washington, D.C., and in Irvine, California. It was briefed by representatives of cyberinfrastructures for several sci - entific communities other than the combustion community and reviewed information provided by these speakers and others. Appendix E provides the committee meeting agendas. The committee’s six recommendations are presented below and are discussed in some detail in Chapter 4. Recommendations 1 through 3 concern the need for a combustion cyberinfrastructure and the steps nec- essary to plan it properly. Recommendations 4 and 6 discuss the funding 3For the purpose of this charge, “CI” stands for “computational infrastrucure.” In the remainder of this report, “CI” stands for “cyberinfrastructure.”
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4 TRANSFORMING COMBUSTION RESEARCH THROUGH CYBERINFRASTRUCTURE and requirements for sustainability of the combustion CI, and Recommen- dation 5 discusses the functioning of the CI in the research and education communities. Recommendation 1: A unified combustion cyberinfrastructure should be constructed that efficiently and effectively connects with and enables the movement of data and the sharing of software tools among the dif ‑ ferent research communities contributing to engine and combustion research and development. The committee envisions that the proposed CI will be widely adopted by the industrial community, the academic research and development (R&D) community, and the educational elements of the community. Since new data and data that have changed (i.e., parameters associated with chemicals and their reactions) are used so widely, it is crucial that the exchange of data and the tools needed to operate on these data be depend- able, rapid, and secure. The requirements for unification, interface between subcommunities, and validation of the submodels used in combustion simulations lead to the second recommendation. Recommendation 2: A centralized team will be needed to design and construct a unified, efficient combustion cyberinfrastructure in a timely fashion. At least three individual outreach teams should work closely with a central team: one outreach team connecting with the many chemistry‑oriented subcommunities providing fuel data, one team con‑ necting with the reacting‑flow and turbulent‑flame community, and one team ensuring that the cyberinfrastructure meets the needs of the industrial engine and fuels R&D community. These outreach teams will be responsible for interfaces, specialized software tools, and the devel ‑ opment of formats and methods to handle different types of input data, and for the promotion of the new CI within their target communities. The next two recommendations assign responsibility for planning a CI and encourage the CI’s adoption by research funding agencies of the federal government. The development and deployment of a CI for combustion are complex and multifaceted endeavors. Planning alone will be a costly project. In addition to decisions about the required hard - ware, middleware, and models, decisions must be made concerning what historical data will be put into the system, with accompanying costs and requirements for the curation of these data.
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5 SUMMARY Recommendation 3: Because of the many issues involved in the devel‑ opment and deployment of a CI for combustion, experts in several areas—chemistry data, reacting‑flow simulations, engine and fuels R&D, software development, CI maintenance, data curation, deploy ‑ ment, outreach, and education—all need to be involved in the planning, design, and construction of the combustion CI. Recommendation 4: Federal research agencies responsible for funding combustion research should incorporate specific policies regarding the use of the combustion cyberinfrastructure into their progress reports and their grant processes. The incorporation of such policies will pro ‑ vide incentives to the combustion community and related communities for making the transition to the new system for handling and archiving valuable data. The proposed CI will also serve as an educational tool. The commit- tee identified two overall educational uses for the CI: (1) as a repository for lectures, courses, and other educational resources for use by graduate students and others—a “combustion portal”; and (2) as a method for the dissemination of the most current information, both through traditional means and through online workshops, courses, symposia, and other pre- sentations—an advanced training program. Recommendation 5: The combustion cyberinfrastructure should be designed to serve the chemistry and education communities as well as the research community, and to integrate these communities with advances in computer science research and education. Finally, the issue of the funding level for the CI is addressed. In addi - tion to the funding required to develop and maintain the proposed CI, the committee believes that a mechanism for continued funding should be identified and developed as part of the planning process. Recommendation 6: A fairly large short‑term investment is required to achieve the benefits of a unified combustion cyberinfrastructure. Ongoing operations of this CI will require significant continuing funds. A failure to secure a continuing funding stream to maintain the CI will likely lead to the failure of the whole project. Combustion will certainly be an important part of the nation’s energy infrastructure for decades to come, if not longer. With well-recognized
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6 TRANSFORMING COMBUSTION RESEARCH THROUGH CYBERINFRASTRUCTURE national priorities including energy security, geopolitical stability, and environmental sustainability, there are clear benefits to advancing a strongly supported cyberinfrastructure. This report attempts to give the strong justifications that are needed to invest R&D funds in a combustion cyberinfrastructure.