Frameworks: Collaborative Research: Extensible and Community-Driven Thermodynamics, Transport, and Chemical Kinetics Modeling with Cantera: Expanding to Diverse Scientific Domains

框架：协作研究：可扩展和社区驱动的热力学、传输和化学动力学建模与 Cantera：扩展到不同的科学领域

• 批准号: 1931397
• 负责人: Claude Goldsmith
• 金额: $ 35.42万
• 依托单位: Brown University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931397&HistoricalAwards=false
• 关键词: Frameworks; Collaborative; Research; Extensible; Community

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.

建模和仿真在帮助和加速与能源和化学研究相关的发现方面发挥着关键的促进作用。在能源储存和转换、大气化学和催化化学处理等应用中，建模和模拟软件有助于促进技术进步。然而，近年来，可用的软件没有跟上先进技术解决方案的化学复杂性和跨学科性的增加。该项目通过在现有的Cantera软件平台中开发和推广新的最先进的建模功能来解决这一差距。Cantera是一个可扩展的开源框架，使研究人员能够研究基础科学并支持新技术的开发，并使教师能够在课堂上演示概念和应用。该项目扩展了Cantera，提供了新的跨学科研究能力，并为社区驱动的Cantera框架的进一步改进奠定了基础。同时开发开放源码平台和与新用户社区的外联活动将促进基本科学见解和实用技术设计与分析，在软件开发最佳做法和科学知识方面培训下一代研究人员，并制作可重复使用的开放式教材。除了框架开发工作外，该项目还包括研究生培训以及教育、外联和科学界参与活动。的科学能力，以支持变革性技术的发展;（二）扩大Cantera？的用户基础领域，包括电化学，多相催化，和大气化学;及（iii）扩大参与的软件？的发展和管理，以改善Cantera？的可持续性和可用性。这些将通过开发新的科学建模能力，对新的用户社区进行推广以及改进Cantera？的体系结构和软件开发实践。新的科学建模能力将集中在四个内容领域：热力学，化学动力学，运输和多相能力。推广活动，包括出版物和演示，会议研讨会和特定领域的软件工具包，以展示Cantera的操作和功能，将吸引新的和现有的社区。该项目将设立一个科学咨询委员会，由来自不同领域和背景的专家组成，他们将帮助指导软件开发和推广工作。最后，这项工作中的架构和软件工程更改将提高可扩展性和互操作性，并实现高级数值算法，使Cantera能够应用于新类型的问题。这些变化也将使用户更容易为Cantera做出贡献，确保软件的正确性，并提供访问Cantera的新方式。的功能。由此产生的软件框架将有助于科学发现和开发具有广泛社会影响的关键技术。这些影响包括用于清洁能源储存和转换的下一代电池和燃料电池，用于电解的催化和膜反应器，新型燃料生产，化学加工，环保燃烧应用，该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准。