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

建模和模拟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推动作用。在能量存储和转换、大气化学和催化化学加工等应用中，建模和模拟软件有助于促进技术进步。然而，近年来，可用的软件并没有跟上先进技术解决方案日益增加的化学复杂性和跨学科性。该项目通过在现有 Cantera 软件平台中为不同科学领域开发和推广新的最先进的建模功能来弥补这一差距。 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。开源平台的同步开发和新用户社区的推广将促进基础科学见解和实用技术设计和分析，培训下一代研究人员软件开发最佳实践和科学知识，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、推广和科学界参与活动。这项工作将开发 Cantera 软件平台，以服务于三个目标：(i) 扩展 Cantera 的科学能力，以支持变革性技术的开发； (ii) 扩大 Cantera 在电化学、多相催化和大气化学等领域的用户群； (iii) 扩大对软件开发和管理的参与，以提高 Cantera 的可持续性和可用性。这些目标将通过开发新的科学建模功能、向新的用户社区进行推广以及改进 Cantera 的架构和软件开发实践来实现。新的科学建模功能将重点关注四个内容领域：热力学、化学动力学、传输和多相功能。外展活动，包括出版物和演示、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 能够应用于新类型的问题。这些变化还将使用户更容易为 Cantera 做出贡献，确保软件正确性，并提供访问 Cantera 功能的新方法。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支持技术。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、化学加工、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 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.