Montmorillonite is one of the principal mineralogical phases in clay minerals, where its interaction with water and other molecules represents one of the most important aspects and properties for basic science and specific applications. In fact, montmorillonite has many uses in various scientific and technological fields, ranging from environmental remediation to ceramics, food science, and construction/building materials. Several efforts have characterized its structure and physico-chemical properties, especially at the Tetrahedral-Octahedral-Tetrahedral TOT surface. For this purpose, in this work, the authors investigated the structural and electrostatic potential features of the (00l) surface of montmorillonite and the water adsorption process by first principle methods (density functional theory, DFT), considering both static and molecular dynamics approaches. The provided data further extend the knowledge of the modulation of the water molecule adsorption with this important clay mineral.

中文翻译：

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水分子与蒙脱石（00l）表面相互作用的DFT模拟

蒙脱土是粘土矿物中的主要矿物学相之一，其与水和其他分子的相互作用代表了基础科学和特定应用中最重要的方面和性质之一。实际上，蒙脱石在各种科学和技术领域中都有许多用途，从环境修复到陶瓷，食品科学以及建筑/建材。它的结构和理化特性已经得到了一些努力，特别是在四面体-八面体-四面体TOT表面。为此，作者通过第一原理方法（密度泛函理论，DFT）研究了蒙脱石（00l）表面的结构和静电势特征以及吸水过程。同时考虑静态和分子动力学方法。提供的数据进一步扩展了这种重要粘土矿物对水分子吸附的调节作用的知识。