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

地球科学家力求从过程的角度理解行星演化的机制，以推动科学的进步。 他们模拟了由于体内热流而导致行星内部熔化的化学过程。 他们计算从内部到表面的能量和质量流。他们模拟了流体和岩石的相互作用，这种相互作用推动了化学风化和矿床的形成。 他们寻求了解有机化合物的合成和稳定性及其经济和生物学作用。 他们研究大气、海洋、生物圈和陆地之间的相互作用，将其作为一个动态耦合、不断演化的化学系统。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）自然存在材料的热力学模型，以及（2）跟踪流体和固体物理流动的传输模型。 行星演化的大部分基础科学在于理解耦合的热力学和传输模型。这笔赠款资助了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且活跃的社区资源，吸引大量研究人员，特别是早期职业科学家，参与模型构建和定制。 这是一个创建 ENKI 的项目，ENKI 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。 它将支持地球材料热化学模型的开发和获取，并建立网络服务和库的标准基础设施，允许将这些模型集成到流体动力学传输代码中。该基础设施将允许通过定量模拟来回答科学问题，而由于缺乏可互操作的软件框架，目前这些问题很难甚至不可能。 ENKI 通过采用最先进的模型接口 (OpenMI) 和部署环境 (HubZero)，将以五种基本方式实现地球科学界使用热力学和流体动力学模型的现代化：(1) 来源跟踪将实现模型开发和执行工作流程的自动记录，(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存储库和框架中，(3) 自动代码生成将消除用户需要手动编码网络服务和库模块，（4）可视化工具和标准测试套件将有助于根据观察数据验证模型结果，（5）协作小组将能够共享和存档模型以及建模工作流程以及相关的发布来源。通过这些工具，我们寻求将庞大的模型用户社区（目前依赖一小群专注且经验丰富的研究人员进行模型开发和维护）转变为模型开发人员的授权团队，他们掌握整个流程，并利用自己的专业知识、直觉和观点来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。 一群敬业且多元化的早期职业专业人员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，并开发一套丰富的文档、教程和示例。 与该项目相关的所有软件都将作为开源发布。

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.