权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

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

基本信息

批准号：
1931391
负责人：
Steven Barrett
金额：
$ 50.77万
依托单位：
Massachusetts Institute of Technology
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=1931391&HistoricalAwards=false
关键词：
Frameworks Collaborative Research Extensible Community

项目摘要

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，建模和仿真软件有助于促进技术进步。然而，近年来，可用的软件并没有跟上日益增长的化学复杂性和跨学科的先进技术解决方案的步伐。该项目通过在现有的Cantera软件平台上为不同的科学领域开发和推广新的最先进的建模能力来解决这一差距。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，支持新技术的发展，并使教师能够在课堂上展示概念和应用。该项目扩展了Cantera，提供了新的跨学科研究能力，并为进一步社区驱动的Cantera框架改进奠定了基础。同时开发开源平台和扩展到新的用户社区将促进基础科学洞察力和实用技术设计和分析，在软件开发最佳实践和科学知识方面培训下一代研究人员，并生成可重用和开放的教育材料。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。这项工作将开发Cantera软件平台，为三个目标服务：(i)扩展Cantera？支持变革性技术发展的科学能力；（ii）扩大坎特拉？在电化学、多相催化和大气化学等领域拥有广泛的用户基础；（iii）扩大对软件的参与？公司的发展和管理，以改善Cantera？S可持续性和可用性。这些目标将通过开发新的科学建模能力、向新的用户群体进行拓展以及改进Cantera？S架构和软件开发实践。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、传输和多相能力。推广活动，包括出版物和演讲，会议研讨会，以及特定领域的软件工具包，以及演示Cantera操作和功能的示例，将吸引新的和现有的社区。该项目将建立一个科学顾问委员会，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。最后，这项工作中的架构和软件工程变化将提高可扩展性和互操作性，并实现先进的数值算法，使Cantera应用于新型问题。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的新方法。年代的功能。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存储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，新型燃料生成，化学处理，环保燃烧应用，以及理解和解决大气化学中的人为挑战。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。