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：
1931592
负责人：
Kyle Niemeyer
金额：
$ 31.74万
依托单位：
Oregon State 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 2024-12-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1931592&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.

建模和模拟在协助和加速与能源和化学研究的发现中起着关键作用。在储能和转换，大气化学以及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。但是，近年来，该可用软件并没有跟上高级技术解决方案的化学复杂性和跨学科性的步伐。该项目通过在现有的Cantera软件平台中为各种科学领域开发和促进新的最新建模功能来解决这一差距。坎特拉（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，并使教师能够在其课堂上展示概念和应用。该项目扩展了Cantera，以提供新的跨学科研究能力，并为坎特拉框架的进一步改进提供了基础。同时开发开源平台和向新用户社区推广将促进基本的科学见解和实践技术设计和分析，在软件开发的最佳实践和科学知识中培训下一代研究人员，并生成可重复使用的开放教育材料。除了从事框架开发工作外，该项目还包括对研究生的培训以及教育，外展和科学社区参与活动。这项工作将开发出三个目标的Cantera软件平台：（i）扩展Cantera的科学能力来支持开发变革性技术的发展；（ii）扩大了包括电化学，异质催化和大气化学在内的领域中的用户基础；（iii）扩大对软件的开发和管理的参与，以提高坎特拉的可持续性和可用性。这些将通过开发新的科学建模功能，向新的用户社区进行宣传，并改善Cantera的建筑和软件开发实践来实现这些目标。新的科学建模功能将集中在四个内容领域：热力学，化学动力学，运输和多种形式功能。外展活动，包括出版物和演示文稿，会议研讨会以及特定于领域的软件工具包，并示例展示Cantera操作和功能，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，这些专家将有助于指导软件开发和外展。最后，这项工作的架构和软件工程变化将提高可扩展性和互操作性，并实现高级数值算法，以使Cantera应用于新类型的问题。这些更改还将使用户更容易为Cantera做出贡献，确保软件正确性并提供新的访问Cantera功能的方法。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启用技术。这些影响包括下一代电池和燃料电池，用于清洁能源存储和转化，用于电解的催化和膜反应堆，新颖的燃料产生，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。在大气化学中，这一奖项反映了NSF的法定任务，并反映了通过评估的依据，该奖项已被视为众所周知的知识者，并构成了奠基型的依据。