| NSF Org: |
OAC Office of Advanced Cyberinfrastructure (OAC) |
| Recipient: |
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| Initial Amendment Date: | September 4, 2019 |
| Latest Amendment Date: | September 4, 2019 |
| Award Number: | 1931592 |
| Award Instrument: | Standard Grant |
| Program Manager: |
Purushotham Bangalore
pbangalo@nsf.gov (703)292-7937 OAC Office of Advanced Cyberinfrastructure (OAC) CSE Directorate for Computer and Information Science and Engineering |
| Start Date: | January 1, 2020 |
| End Date: | December 31, 2024 (Estimated) |
| Total Intended Award Amount: | $317,419.00 |
| Total Awarded Amount to Date: | $317,419.00 |
| Funds Obligated to Date: |
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| History of Investigator: |
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| Recipient Sponsored Research Office: |
1500 SW JEFFERSON AVE CORVALLIS OR US 97331-8655 (541)737-4933 |
| Sponsor Congressional District: |
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| Primary Place of Performance: |
Corvallis OR US 97331-2140 |
| Primary Place of
Performance Congressional District: |
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| Unique Entity Identifier (UEI): |
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| Parent UEI: |
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| NSF Program(s): | Software Institutes |
| Primary Program Source: |
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| Program Reference Code(s): |
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| Program Element Code(s): |
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| Award Agency Code: | 4900 |
| Fund Agency Code: | 4900 |
| Assistance Listing Number(s): | 47.070 |
ABSTRACT
Modeling and simulation play key enabling roles in aiding and accelerating discovery connecting to energy and chemical research. In applications such as energy storage and conversion, atmospheric chemistry, and catalytic chemical processing, modeling and simulation software helps facilitate technological advances. However, in recent years the available software has not kept pace with the increasing chemical complexity and interdisciplinarity of advanced technology solutions. This project addresses this gap by developing and promoting new state-of-the-art modeling capabilities for diverse scientific fields in the existing Cantera software platform. Cantera is an extensible, open-source framework that enables researchers to study basic science and support new technology development and enables teachers to demonstrate concepts and applications in their classrooms. This project extends Cantera to provide new cross-disciplinary research capabilities and provides a foundation for further community-driven improvements to the Cantera framework. Simultaneous development of the open-source platform and outreach to new user communities will facilitate both fundamental scientific insight and practical technology design and analysis, train the next generation of researchers in both software-development best practices and scientific knowledge, and generate reusable and open educational materials. In addition to work on the framework development, the project includes training of graduate students as well as education, outreach and scientific community engagement activities.
This work will develop the Cantera software platform in service of three objectives: (i) extend Cantera?s scientific capabilities to support the development of transformative technologies; (ii) expand Cantera?s user base in fields including electrochemistry, heterogeneous catalysis, and atmospheric chemistry; and (iii) broaden participation in the software?s development and management to improve Cantera?s sustainability and usability. These will be achieved by developing new scientific modeling capabilities, conducting outreach to new user communities, and improving Cantera?s architecture and software development practices. The new scientific modeling capabilities will focus on four content areas: thermodynamics, chemical kinetics, transport, and multi-phase capabilities. Outreach activities, including publications and presentations, conference workshops, and domain-specific software toolkits with examples to demonstrate Cantera operation and functionality, will engage new and existing communities. The project will establish a scientific advisory board, consisting of experts from diverse fields and backgrounds who will help guide software development and outreach. Finally, the architectural and software engineering changes in this work will improve extensibility and interoperability and implement advanced numerical algorithms to enable the application of Cantera to new types of problems. These changes will also make it easier for users to contribute to Cantera, ensure software correctness, and provide new ways of accessing Cantera?s functionality. The resulting software framework will aid in scientific discovery and development of key enabling technologies with broad societal impacts. These impacts include next-generation batteries and fuel cells for clean energy storage and conversion, catalytic and membrane reactors for electrolysis, novel fuel generation, chemical processing, environmentally conscious combustion applications, and understanding and addressing anthropogenic challenges in atmospheric chemistry.
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH
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PROJECT OUTCOMES REPORT
Disclaimer
This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.
This project was focused on developing new state-of-the-art capabilities into Cantera, an open-source software package for modeling chemical kinetics, thermodynamics, and transport phenomena. In addition, while Cantera is used widely in the combustion and fire research communities, this project extended the software library’s capabilities to broader research fields including electrochemistry, catalysis, and atmospheric chemistry. We were particularly interested in improving the numerics of Cantera, to accelerate simulations using large, complex chemical kinetic models, especially those relevant to liquid transportation fuels, sustainable aviation fuels, biofuels, and atmospheric chemistry.
During the course of the project, we introduced a numerical improvement for accelerating simulations of gas-phase chemical kinetics. This technique, known as generalized preconditioning, uses information about the chemical system to improve convergence of the iterative numerical methods used by integration algorithms. For chemical kinetic models with 10 to 7171 species, this technique speeds up zero-dimensional simulations by a factor of 3 up to nearly 4000 times. We also extended this technique to apply to combined systems with both gas- and surface-phase chemistry, where we demonstrated speedups of up to over 1300. For models with around 100 species or more, our preconditioning approach accelerates simulations by factors of 100 to 1000, with practically no custom input required by a user. This drastically reduces the computational expense of performing simulations with large and complex kinetic models, opening the door to new studies.
In addition, we applied our novel modeling capabilities to study the burning of sustainable aviation fuel blends with farnesane in a jet engine under cruise conditions and the resulting evolution of secondary organic aerosol precursors, peroxy radicals, and oxygenated volatile organic carbons in the atmosphere. Our allowed simulations with nearly 1000 chemical species across the constituent combustion and atmospheric models—but orders of magnitude faster than real time. We found that higher equivalence ratios generally lead to production of more hydrocarbon species, and therefore higher precursor production which impacts subsequent species in the atmosphere. However, while the blending of farnesane has an impact on production of precursors, the impact is mostly independent of the amount of farnesane blended. Aerosol precursors, peroxy radicals, and oxygenated volatile organic carbons generated by the precursors are all influenced by a wide range of factors including fuel surrogate composition, ambient conditions, entrainment, and time of emission. The wide range of influences highlights the need for real-time emissions estimates and models—such as those we developed—that can capture secondary organic aerosol precursor formation in sustainable aviation fuel blends.
The improved numerical methods and capabilities developed in this project were made openly available for use by the broader research community, implemented within the open-source Cantera software library. These capabilities have been shared widely via peer-reviewed papers, talks, and tutorials for interested users. In addition, the project provided research experience and mentorship to a graduate student and multiple undergraduate students in mechanical engineering, while also learning modern software development practices.
Ultimately, this research will benefit society by enabling scientific discovery and development of key enabling technologies with broad impacts, including next-generation batteries and fuel cells for clean energy storage and conversion, catalytic and membrane reactors for electrolysis, novel fuel generation, chemical processing, and environmentally conscious combustion applications.
Last Modified: 04/25/2025
Modified by: Kyle E Niemeyer
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