Zircon modeling - thermodynamic databases

Internally consistent datasets of equilibrium constants for minerals and aqueous species at 200 - 900 °C at 0.1 and 0.2 GPa. The databases were used to model zircon solubility in aqueous fluids and the replacement of metamict zircon by crystalline zircon using the software package "The Geochemist's Workbench" (Bethke, 2022) and the program "Phreeqc" (Parkhurst and Appelo, 2013). The *.dat files are in Phreeqc format. The *.tdat files are in GWB format. A manuscript will be submitted to "Geochemistry, Geophysics, Geosystems" in September 2024 that uses the databases and that includes the GWB scripts for the models.

References

Bethke, C. M. (2022). Geochemical and Biogeochemical Reaction Modeling (3rd ed.). Cambridge: Cambridge University Press. https://doi.org/DOI: 10.1017/9781108807005

Parkhurst, D. L., & Appelo, C. A. J. (2013). Description of input and examples for PHREEQC version 3—a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. US Geological Survey Techniques and Methods, Book, 6, 497.

本数据集涵盖200~900℃、0.1 GPa与0.2 GPa压力条件下，矿物（minerals）与水化学物种（aqueous species）的内部一致性平衡常数（equilibrium constants）数据集。
本数据集依托软件包《The Geochemist's Workbench》（Bethke, 2022）与程序Phreeqc（Parkhurst与Appelo, 2013），用于模拟水流体中锆石（zircon）的溶解度，以及晶质锆石替代蜕晶质锆石（metamict zircon）的过程。其中*.dat文件采用Phreeqc格式，*.tdat文件采用GWB格式。
本数据集相关研究论文将于2024年9月提交至《Geochemistry, Geophysics, Geosystems》期刊，论文中将包含本数据集模型所用的GWB脚本。

参考文献
1. 贝斯克, C. M. (2022). 地球化学与生物地球化学反应模拟（第3版）. 剑桥: 剑桥大学出版社. https://doi.org/DOI: 10.1017/9781108807005
2. 帕克赫斯特, D. L., 与阿佩洛, C. A. J. (2013). PHREEQC版本3输入说明与示例——一款用于物种形态模拟、批量反应、一维输运与反向地球化学计算的计算机程序. 美国地质调查局技术方法丛书, 第6卷, 497.