SI2-SSI: Collaborative Research: ENKI: Software Infrastructure that ENables Knowledge Integration for Modeling Coupled Geochemical and Geodynamical Processes

SI2-SSI：协作研究：ENKI：支持知识集成以建模耦合地球化学和地球动力学过程的软件基础设施

• 批准号: 1550482
• 负责人: Mark Ghiorso
• 金额: $ 73.49万
• 依托单位: OFM Research
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-09-01 至 2020-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1550482&HistoricalAwards=false
• 关键词: SI2; SSI; Collaborative; Research; ENKI

Earth scientists seek to understand the mechanisms of planetary evolution from a process perspective in order to promote the progress of science. They model the chemistry of melting of the interiors of planets as a result of heat flow within the body. They calculate the flows of energy and mass from the interior to the surface. They model the interaction of fluids and rocks, which drives chemical weathering and the formation of ore deposits. They seek to understand the synthesis and stabilities of organic compounds and their economic and biological roles. They study the interactions of atmosphere, oceans, biosphere and land as a dynamically coupled evolving chemical system. To achieve this level of understanding of planetary evolution, Earth scientists use software tools that encode two fundamentally different types of models: (1) thermodynamic models of naturally occurring materials, and (2) models of transport that track physical flows of both fluids and solids. Much of the fundamental science of planetary evolution lies in understanding coupled thermodynamic and transport models. This grant funds development of a software infrastructure that supports this coupled modeling of the chemical evolution of planetary bodies. It is their aim to establish an essential and active community resource that will engage a large number of researchers, especially early career scientists, in the exercise of model building and customization. This is a project to create ENKI, a collaborative model configuration and testing portal that will transform research and education in the fields of geochemistry, petrology and geophysics. ENKI will provide software tools in computational thermodynamics and fluid dynamics. It will support development and access to thermochemical models of Earth materials, and establish a standard infrastructure of web services and libraries that permit these models to be integrated into fluid dynamical transport codes. This infrastructure will allow scientific questions to be answered by quantitative simulations that are presently difficult to impossible because of the lack of interoperable software frameworks. ENKI, via the adoption of state-of-the-art model interfacing (OpenMI) and deployment environments (HubZero), will modernize how thermodynamic and fluid dynamic models are used by the Earth science community in five fundamental ways: (1) provenance tracking will enable automatic documentation of model development and execution workflows, (2) new tools will assist users in updating thermochemical models as new data become available, with the ability to merge these data and models into existing repositories and frameworks, (3) automated code generation will eliminate the need for users to manually code web services and library modules, (4) visualization tools and standard test suites will facilitate validation of model outcomes against observational data, (5) collaborative groups will be able to share and archive models and modeling workflows with associated provenance for publication. With these tools we seek to transform the large community of model users, who currently depend on a small group of dedicated and experienced researchers for model development and maintenance, into an empowered ensemble of model developers who take ownership of the process and bring their own expertise, intuition and perspective to shaping the software tools they use in daily research. ENKI development will be community driven. Participation of a dedicated and diverse group of early career professionals will guide us in user interface development - insuring portal capabilities are responsive to user needs, and in development of a rich set of documentation, tutorials and examples. All software associated with this project will be released as open source.

地球科学家试图从过程的角度来理解行星演化的机制，以促进科学的进步。他们模拟了行星内部由于热流而熔化的化学过程。他们计算了从内部到表面的能量和质量的流动。他们模拟了流体和岩石的相互作用，这种相互作用驱动了化学风化和矿床的形成。他们试图了解有机化合物的合成和稳定性及其经济和生物作用。他们研究大气、海洋、生物圈和陆地之间的相互作用，把它们作为一个动态耦合的进化化学系统。为了达到对行星演化的这种程度的理解，地球科学家使用软件工具来编码两种根本不同类型的模型：(1)自然发生的物质的热力学模型；(2)跟踪流体和固体物理流动的运输模型。行星演化的许多基础科学在于理解耦合的热力学和输运模型。这笔拨款用于软件基础设施的开发，该基础设施支持行星体化学演化的耦合建模。他们的目标是建立一个重要的和活跃的社区资源，将吸引大量的研究人员，特别是早期的职业科学家，在模型构建和定制的实践中。这是一个创建ENKI的项目，这是一个协作模型配置和测试门户，将改变地球化学、岩石学和地球物理学领域的研究和教育。ENKI将提供计算热力学和流体动力学方面的软件工具。它将支持开发和获取地球材料的热化学模型，并建立一个标准的网络服务和库基础设施，使这些模型能够集成到流体动力学传输代码中。这种基础设施将允许通过定量模拟来回答科学问题，这些问题目前由于缺乏可互操作的软件框架而难以解决。ENKI通过采用最先进的模型接口（OpenMI）和部署环境（HubZero），将使地球科学界以五种基本方式使用热力学和流体动力学模型：(1)来源跟踪将使模型开发和执行工作流程的自动文档化成为可能；(2)新工具将帮助用户在新数据可用时更新热化学模型，并能够将这些数据和模型合并到现有的存储库和框架中；(3)自动代码生成将消除用户手动编写web服务和库模块的需要；(4)可视化工具和标准测试套件将促进模型结果对观测数据的验证，(5)协作小组将能够共享和存档模型和建模工作流，并具有相关的发布来源。有了这些工具，我们寻求将目前依赖于一小群专门和有经验的研究人员进行模型开发和维护的大型模型用户社区转变为一个被授权的模型开发人员的集合，他们拥有过程的所有权，并将他们自己的专业知识、直觉和观点用于塑造他们在日常研究中使用的软件工具。ENKI的开发将由社区驱动。一个专门的、多样化的早期职业专业人员小组的参与将指导我们进行用户界面开发——确保门户功能能够响应用户需求，并开发一组丰富的文档、教程和示例。与此项目相关的所有软件将作为开源发布。