The use of biocompatible surfactants is interesting to increase the properties of clay minerals in an environment-friendly process of charge capacity of organics. The adsorption of the surfactant Ethomeen T/15 in the interlayer space of montmorillonite was studied experimentally and computationally. Different proportions of surfactant, water and phyllosilicate were explored. Calculations at molecular level were performed using forcefields based on empirical interatomic potentials. The surfactant is likely to be adsorbed within the montmorillonite interlayer space forming hydrogen bonds between the H atoms of surfactant and the basal tetrahedral O atoms of the montmorillonite interlayer surface. These hydrogen bonds and the electrostatic interactions between cations and phyllosilicate surface are the main driving forces of the adsorption. Molecular dynamics simulations have indicated several possible conformations of the surfactant molecules in the interlayer space. The combination of molecular modeling, thermal analysis, Fourier transformed infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) has allowed the interpretation of this adsorption process.

生物相容性表面活性剂的使用对于在环境友好的有机物充电容量过程中增加粘土矿物的特性是令人感兴趣的。通过实验和计算研究了表面活性剂Ethomeen T / 15在蒙脱土层间空间的吸附。探索了不同比例的表面活性剂，水和页硅酸盐。在分子水平上的计算是使用基于经验原子间电势的力场进行的。表面活性剂可能被吸附在蒙脱石夹层空间内，从而在表面活性剂的H原子与蒙脱石夹层表面的基底四面体O原子之间形成氢键。这些氢键以及阳离子与页硅酸盐表面之间的静电相互作用是吸附的主要驱动力。分子动力学模拟表明了在层间空间中表面活性剂分子的几种可能构象。分子建模，热分析，傅立叶变换红外光谱（FT-IR）和X射线衍射（XRD）的结合可以解释这种吸附过程。