We present two computing tools, ClayTherm and ISTherm, devoted to the estimation of the thermodynamic properties of both anhydrous and hydrated clay minerals (ClayTherm), and of illite/smectite (I/S) mineral series (ISTherm). The first computing tool, ClayTherm, is devoted to thermodynamic property estimates for clay minerals. It combines several previously published estimation models, including hydration aspects. Verification is provided, against a set of solubility data, selected from previous literature. A specific application ISTherm was subsequently developed based on the first tool. It focuses on the smectite-to-illite transformation, and is able to calculate the thermodynamic properties of a series of illite/smectite (I/S) interstratified minerals, starting from the composition of a single I/S sample. The thermodynamic functions have been completed for the mixing energies and the tool was then used in order to investigate the case of a natural I/S hydrothermal series from the Shinzan geothermal field (Japan). Activity diagrams have been calculated including illite/smectite and phase relations are found to be in agreement with previous mineralogical observations and solution chemical analyses. The I/S series from Shinzan is further investigated through reactive transport modelling by using a site-specific, augmented version of the geochemical database. Illitization through the formation of I/S is predicted over realistic reaction times, consistently with available mineralogical observations.

我们介绍了两种计算工具ClayTherm和ISTherm，它们分别用于估算无水和水合粘土矿物（ClayTherm）和伊利石/蒙脱石（I / S）矿物系列（ISTherm）的热力学性质。第一个计算工具ClayTherm专门用于估算粘土矿物的热力学性质。它结合了多个先前发布的估算模型，包括水合方面。针对从先前文献中选择的一组溶解度数据进行了验证。随后基于第一个工具开发了特定的应用程序ISTherm。它着重于蒙脱石到伊利石的转变，并能够从单个I / S样品的组成开始计算一系列伊利石/蒙脱石（I / S）层状矿物的热力学性质。已经完成了混合能的热力学功能，然后使用该工具来研究来自日本Shinzan地热田的自然I / S水热系列的情况。已经计算出包括伊利石/蒙脱石的活度图，并且发现相关系与先前的矿物学观察和溶液化学分析相符。通过使用特定于站点的地球化学数据库的增强版本，通过反应运输模型进一步研究了Shinzan的I / S系列。与实际的矿物学观察一致，在实际的反应时间内可以预测通过形成I / S产生的照明。