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

美国地质勘探局列出了50种可以以离子形式溶于水的关键矿物质。了解溶液中的关键矿物质是与矿石形成、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过程建模的关键。然而，现有的关键矿物溶质的热力学性质是不完整的，因为其他溶解分子可以通过大量的方式与它们结合并产生新的更复杂的溶质。该项目将通过开发估算这些复杂溶质性质的技术来解决热力学数据方面的严重差距，并最终增强定量模型，促进“更好地利用国内资源的采矿策略和技术”（《2022年CHIPS和科学法案》第10359条）。该项目将开发方法来估计50种关键矿物和75种配体的缺失性质，以及可能产生的近30,000种可能的配合物。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，所有的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、交互式的在线Jupyter笔记本进行额外的评估和分享他们的工作。用户将接受培训，通过一系列免费的在线讲习班对地球化学模型进行估计和应用。由CM-Complicator驱动的教程和工作机器笔记本将通过支持Jupyter笔记本的各种其他免费在线平台分发，包括免费的nsf资助的水-有机-岩石-微生物（WORM）门户在线平台，该平台自2020年以来一直迎合学生，教师，研究人员和感兴趣的公众成员。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.