WORM: The Water-Organic-Rock-Microbe Reaction Modeling Ecosystem

该奖项支持一个为期两年的项目，开发一个免费的开源工具集，用于学习和运行水与岩石，有机物和微生物反应的自然系统的计算机模型。这些自然过程影响水质，可用于预测资源勘探对水质的影响，并指导补救工作。该项目有两个主要目标：1）通过免费在线提供完全可适应的示例，使初学者更容易进行地球化学计算机模型，2）使更有经验的研究人员更容易深入研究模型的细节，扩大他们可以研究的问题范围，并在现有能力的基础上进行快速改进。水-有机-岩石-微生物（WORM）反应模拟生态系统将满足高级研究人员的需求，同时也使新用户能够发展技能，以实现在地球应用中进行水地球化学热力学计算的研究成功以理工科为重 计算工具将通过一个公共的在线实验室环境访问，具有互动笔记本制作，介绍学生和新人在水地球化学和地球生物化学的主题。 该软件将专门用于模拟矿物和有机物在用户指定的流体中的溶解度，这些流体中的金属配体形态，水-有机-岩石-微生物反应的后果，不同环境中代谢能量供应的定量评估，以及地质栖息地中生物分子的稳定性。 高级用户将可以使用全方位的工具和代码来处理实验热力学数据，并通过估计算法扩展数据，以满足他们的研究需求。 WORM地理信息平台将支持以下方面的地球化学建模和预测：水质变化;驱动土壤发育的风化反应;在热液和变质条件下岩石的变化;俯冲带流体中的元素迁移;海洋生物地球化学的演变;营养物和毒素的生物利用率;微生物新陈代谢的能源供应;该奖项反映了NSF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。

This Division of Earth Sciences Geoinformatics Program award supports a two-year project to develop a free, open-source toolset for learning and running computer models of natural systems in which water reacts with rocks, organic matter, and microbes. These natural processes impact water quality and can be used to predict the effects of resource exploration on water quality and guide remediation efforts. The project has two primary goals: 1) making it easier for beginners to conduct geochemical computer models by providing fully adaptable examples online at no cost, and 2) making it easier for more experienced researchers to delve into the details of the models, expand the range of problems they can work on, and make rapid improvements over current capabilities.The Water-Organic-Rock-Microbe (WORM) Reaction Modeling Ecosystem will serve the needs of advanced researchers while also enabling new users to develop the skills to achieve research success in performing aqueous geochemical thermodynamic calculations for applications to the Earth Sciences. Computational tools will be accessible through a public online JupyterLab environment, featuring interactive notebooks crafted to introduce students and newcomers to topics in aqueous geochemistry and geobiochemistry. The software will be tailored to model mineral and organic solubilities in user-specified fluids, metal-ligand speciation in those fluids, consequences of water-organic-rock-microbe reactions, quantitative assessments of metabolic energy supplies in diverse environments, and stabilities of biomolecules in geological habitats. Advanced users will have access to the full range of tools and codes to process experimental thermodynamic data and expand data through estimation algorithms to address their research needs. The WORM geoinformatics platform will support geochemical modeling and prediction of: changes in water quality; weathering reactions that drive soil development; alteration of rocks throughout hydrothermal and metamorphic conditions; elemental transport in subduction zone fluids; evolution of ocean biogeochemistry; bioavailability of nutrients and toxins; energy supplies for microbial metabolism; and transformations of organic molecules in sedimentary basins.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.