SI2-SSI: Collaborative Research: ENKI: Software infrastructure that ENables Knowledge Integration for Modelling 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: 1550281
• 负责人: Peter Fox
• 金额: $ 45万
• 依托单位: Rensselaer Polytechnic Institute
• 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 2019-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1550281&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理解行星进化的机制，以促进科学的进步。 它们模拟了由于体内的热流而导致行星内部融化的化学性质。 他们计算从内部到表面的能量和质量流。它们对流体和岩石的相互作用进行建模，从而驱动化学风化和矿石沉积物的形成。 他们试图了解有机化合物的综合和稳定性及其经济和生物学作用。 他们研究了大气，海洋，生物圈和土地的相互作用，作为动态耦合的化学系统。为了达到对行星进化的理解水平，地球科学家使用的软件工具编码了两种根本不同类型的模型：（1）天然发生材料的热力学模型，以及（2）跟踪流体和固体的物理流量的传输模型。 行星进化的许多基本科学在于了解耦合的热力学和运输模型。这项赠款资助了一个软件基础设施的开发，该软件基础设施支持行星体化学演化的这种耦合建模。 他们的目的是建立一个重要而活跃的社区资源，该资源将吸引大量研究人员，尤其是早期职业科学家，以锻炼模型建立和定制。 这是一个创建Enki的项目，Enki是一种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的软件工具。 它将支持地球材料的热化学模型的开发和访问，并建立网络服务和库的标准基础架构，使这些模型可以集成到流体动力学传输代码中。该基础架构将允许通过定量模拟来回答科学问题，这些模拟由于缺乏可互操作的软件框架而目前难以实现。 通过采用最先进的模型接口（OpenMI）和部署环境（Hubzero），Enki将现代化地球科学社区如何以五个基本方式使用热力学和流体动态模型：（1）出处跟踪将启用模型的开发和模型的自动记录，以帮助这些模型的模型，（2）新的工具，（2）新的工具（2），（2 （3）自动代码生成的数据和模型将消除用户手动编码Web服务和库模块的需求，（4）可视化工具和标准测试套件将促进针对观察性数据的模型结果的验证，（5）协作组将能够共享和档案模型和模型和模型的作品以及与众不同的生产供出版物，以获取相关的生产。借助这些工具，我们试图将大型模型用户社区转变，他们目前依靠一小部分专门和经验丰富的研究人员用于模型开发和维护，成为了授权模型开发人员的能力集成，他们拥有该流程的所有权，并带来自己的专业知识，直觉和观点，以塑造他们在日常研究中使用的软件工具。 Enki发展将受到社区的驱动。 专门且多样化的早期职业专业人员的参与将指导我们参与用户界面开发 - 确保门户能力能够响应用户需求，并开发了一系列文档，教程和示例。 与此项目相关的所有软件将作为开源发布。