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清单列出了50种可以溶于水作为离子的元素。了解溶液中的关键矿物是模拟与矿石形成、矿石处理方法、矿物流动、矿山排水修复、水质、水资源可持续利用等相关过程的关键。然而，现有的关键矿物溶质的热力学性质是令人遗憾地不完整的，因为其他溶解的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计这些复杂溶质性质的技术来解决热力学数据中的这一严重差距，并最终增强量化模型，以促进“采矿战略和技术，以更好地利用国内资源”(《2022年芯片和科学法》10359节)。该项目将开发方法来估计50种关键矿物和75种配体以及可能产生的近30,000种可能的络合物的缺失性质。热力学估算将与现有流行的地球化学建模软件工具完全兼容。此外，所有评估方法都将通过一个名为CM-Complicator的开源互动在线网络应用程序免费分享。这将使用户能够通过开源的、可定制的交互式在线Jupyter笔记本进行额外的估计并分享他们的工作。用户将通过一系列免费的在线讲习班接受培训，以便对地球化学模型进行估计和应用。由CM-Complicator提供支持的教程和主力笔记本将通过其他各种支持Jupyter笔记本的免费在线平台进行分发，包括由NSF资助的免费水-有机-岩石-微生物(WORM)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NSF的法定使命，并通过使用基金会的智力优势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.