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Verification and comparison of two thermodynamic databases through conversion to PHREEQC and multicomponent geothermometrical calculations
Geothermics ( IF 3.9 ) Pub Date : 2021-01-07 , DOI: 10.1016/j.geothermics.2020.102036
J. Alsemgeest , L.F. Auqué , M.J. Gimeno

The databases SOLTHERM and Yucca Mountain Project (YMP) were converted from GeoT/TOUGHREACT to PHREEQC format, to not only allow a higher accessibility of freely available data for thermodynamic modelling in the temperature range of 0−350 °C at the pressure of water vapour saturation, but also show possible causes of differences between simulations using two programs. Converted databases were verified by comparing the results obtained with the same simulations performed with PHREEQC and GeoT. Four natural geothermal solutions from previously published works were used in the simulations, covering a wide range of temperatures, salinities, pH, and equilibrium minerals. Consecutively, a comparison was performed through geothermometrical calculations for the test solutions, by using the converted databases with PHREEQC and applying the same methods as in the original publications.

Minimal differences were found between simulations using the original and converted databases, especially when solutions with low ionic strengths were involved. Differences found using solutions with ionic strengths above 1.0 mol/kg are likely caused by differences in the calculation methods for activity coefficients of dissolved species between converted databases in PHREEQC and original databases in GeoT.

The geothermometrical calculations showed a good agreement between published results, using different databases and programs, and results obtained using the transformed databases in PHREEQC, especially considering calculated saturation indices of rock-forming minerals such as quartz, feldspars, calcite and dolomite, and muscovite. A higher deviation was found for clay minerals, as the thermodynamic data for this type of minerals are more variable and differ per type (and version) of database.



中文翻译:

通过转换为PHREEQC和多组分地热计量计算来验证和比较两个热力学数据库

SOLTHERM和Yucca Mountain Project(YMP)数据库已从GeoT / TOUGHREACT转换为PHREEQC格式,不仅允许在水蒸气压力为0-350°C的温度范围内进行热力学建模的自由可用数据的更高可访问性饱和,但也显示了使用两个程序进行模拟之间差异的可能原因。通过比较使用PHREEQC和GeoT进行的相同仿真获得的结果来验证转换后的数据库。模拟中使用了以前发表的工作中的四种天然地热解决方案,涵盖了广泛的温度,盐度,pH和平衡矿物。连续地,通过地热计算对测试溶液进行了比较,

在使用原始数据库和转换后的数据库进行的模拟之间发现的差异最小,尤其是当涉及离子强度较低的溶液时。使用离子强度高于1.0 mol / kg的溶液发现的差异可能是由于PHREEQC中转换的数据库与GeoT中原始数据库之间溶解物质活度系数的计算方法不同。

地热计量计算表明,使用不同的数据库和程序发布的结果与使用PHREEQC中的转换数据库获得的结果之间有很好的一致性,特别是考虑了诸如石英,长石,方解石和白云石以及白云母等岩石形成矿物的饱和指数。对于粘土矿物,发现了更高的偏差,因为此类矿物的热力学数据更具可变性,并且随数据库类型(和版本)的不同而不同。

更新日期:2021-01-07
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