Comparison of thermodynamic data files for PHREEQC
Comparison of thermodynamic data files for PHREEQC
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DOI：
10.1016/j.earscirev.2021.103888
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发表时间：
2021-12
影响因子：
12.1
通讯作者：
Peng Lu;Guanru Zhang;J. Apps;Chengmo Zhu
中科院分区：
文献类型：
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作者：
Peng Lu;Guanru Zhang;J. Apps;Chengmo Zhu
PHREEQC是由美国地质调查局开发的地球化学计算机代码，用于对多种条件下的矿物溶解度、水溶液和水岩相互作用进行建模。这个易于使用和开源的程序广泛应用于地球化学，环境科学与工程，石油工业，采矿和化学工程以及地球化学领域。然而，建模的质量取决于建模者的经验，以及代码中可用的热力学数据的质量，这在本文中得到了解决。PHREEQC程序的作者明确指出，热力学数据文件（TDFs）的选择是用户的责任。13个TDFs（大部分为“第三方”TDFs）随软件发布沿着分发，没有详细的文档或关键评价。TDFs的质量随着热力学数据的内部一致性、化学成分和物种的全面性、logK值的温度-压力覆盖范围、适合离子强度的活度系数模型以及数据来源的可追溯性而变化。在这篇综述中，我们提供了一些基本的文献，评估和比较了这些TDFs，并试图概述其适用性的局限性。我们还使用TDFs来模拟河水、海水、地下水、油田盐水的例子，以及一些氧化物、羟基氧化物、氢氧化物、铝硅酸盐、碳酸盐和硫酸盐的选定矿物溶解度数据。这些比较清楚地表明，使用相同的PHREEQC计算机代码，但不同的TDF，可以产生显著不同的建模结果。用户在引用其建模结果时必须指定他们使用的TDF。
PHREEQC is a geochemical computer code developed by the United States Geological Survey and used to model mineral solubilities, aqueous solutions, and water-rock interactions over a large range of conditions. This easy-to-use and open-source program is widely used in the fields of geochemistry, environmental science and engineering, petroleum industry, mining and chemical engineering and biogeochemistry. However, the quality of the modeling depends on the experience of the modeler, and the quality of thermodynamic data available for the code, which is addressed in this review. The authors of the PHREEQC program clearly stated that the choice of thermodynamic data files (TDFs) is the responsibility of the user. Thirteen, mostly “third party”, TDFs are distributed along with the software release without detailed documentation or critical evaluation. The quality of the TDFs varies with a wide spectrum of the internal consistency of the thermodynamic data, comprehensiveness of the chemical components and species, the temperature-pressure coverage of logKvalues, activity coefficient models suitable for ionic strength, and traceability of the sources of data.In this review, we provide some basic documentation, evaluate and compare these TDFs, and attempt to outline the limits of their applicability. We also used the TDFs to model examples of river water, seawater, groundwater, oil-field brine, and selected mineral solubility data for some oxides, oxy-hydroxides, hydroxides, aluminosilicates, carbonates, and sulfates. These comparisons clearly demonstrate that, with the same PHREEQC computer code but a different TDF, significantly different modeling results can be produced. It is imperative that users specify which TDF they used when referring to their modeling results.