GEO-CM: Empowering Users as Builders: a Community-Driven Platform for Geochemical Modeling of Critical Minerals

美国地质勘探局的关键矿物质清单列出了50种可以溶解在水中的离子元素。了解溶液中的关键矿物是与矿石形成、矿石处理方法、矿物流动性、矿山排水修复、水质、水资源可持续利用等相关的建模过程的关键。然而，由于其他溶解的分子可以结合到它们并产生新的更复杂的溶质的方式的绝对数量，关键矿物溶质的现有热力学性质是非常不完整的。该项目将通过开发技术来估计这些复杂溶质的性质，并最终加强促进“更好地利用国内资源的采矿战略和技术”的定量模型，（CHIPS和2022年科学法案第10359条）。该项目将开发用于估计50种关键矿物和75种配体的缺失属性的方法，以及由此产生的近30，000种可能的复合物。热力学估计将与现有的流行的地球化学建模软件工具完全兼容。此外，所有估算方法都将通过一个名为CM-Complicator的开源交互式在线网络应用程序免费共享。这将使用户能够通过开源、可定制、互动的在线笔记本电脑进行额外的估计和分享他们的工作。将通过一系列免费的在线研讨会培训用户进行地球化学模型的估算和应用。由CM-Complicator提供支持的笔记本电脑和主力笔记本电脑将通过各种其他免费在线平台分发，这些平台支持CM-Complicator笔记本电脑，包括由NSF资助的免费Water-Organic-Rock-Microbe（WORM）门户在线平台，该平台已满足学生，教师，研究人员，该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的学术价值和更广泛的影响审查标准。

The list of critical minerals from the USGS gives 50 elements that can be dissolved in wateras ions. Understanding critical minerals in solution is key to modeling processes related to ore formation, methods of ore treatment, mineral mobility, remediation of mine drainage, water quality, sustainable use of water resources, and more. However, existing thermodynamic properties for critical mineral solutes are woefully incomplete due to the sheer number of ways that other dissolved molecules can bind to them and produce new more complex solutes. This project will address this severe gap in thermodynamic data by developing techniques to estimate properties of these complex solutes and ultimately enhance quantitative models that facilitate “mining strategies and technologies to make better use of domestic resources” (Section 10359 of the CHIPS and Science Act 2022).This project will develop methods for estimating missing properties for 50 critical minerals and 75 ligands, and the nearly 30,000 possible complexes that can result. Thermodynamic estimates will be fully compatible with existing popular software tools for geochemical modeling. In addition, all estimation methods will be freely shared through an open-source interactive online web app called the CM-Complicator. This will enable users to make additional estimates and share their work through open-source, customizable, interactive online Jupyter notebooks. Users will be trained to make and apply estimates to geochemical models through a series of free online workshops. Tutorial and workhorse notebooks powered by the CM-Complicator will be distributed through a variety of other free online platforms that support Jupyter notebooks, including the free NSF-funded Water-Organic-Rock-Microbe (WORM) Portal online platform that has catered to students, teachers, researchers, and interested members of the general public since 2020.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.