Sorption of Se(IV) and Se(VI) species onto Mg-rich biotite (phlogopite) and calcite surfaces was investigated using molecular modelling techniques. A CASTEP code implemented into Materials Studio was used to calculate the periodic systems, site densities and site types on the phlogopite and calcite surfaces. According to the results, the Se oxyanions attach to both edge and basal surfaces of phlogopite via an oxygen atom. However, calculated sorption energies indicate that surface complexation reactions via hydrogen bonding happen on the edge surfaces of phlogopite while cation exchange reactions happen on the basal surfaces of phlogopite. These reactions occur on the so-called weak sites according to the PHREEQC modelling. On the calcite surface, only cation exchange reactions are possible, and only for neutral Se species which do not occur in low saline groundwater conditions with pH 8–10. Biotite which is an abundant mineral in crystalline rock works fairly well as a sorbent but calcite which often exists on fracture surfaces of bedrock does not act as a sorbent for Se species.

使用分子建模技术研究了Se（IV）和Se（VI）物种对富镁黑云母（金云母）和方解石表面的吸附。在Materials Studio中实施的CASTEP代码用于计算金云母和方解石表面的周期性系统，位点密度和位点类型。根据结果​​，Se氧阴离子通过氧原子附着到金云母的边缘和基面。然而，计算出的吸附能表明，通过氢键的表面络合反应发生在金云母的边缘表面上，而阳离子交换反应发生在金云母的基础表面上。根据PHREEQC建模，这些反应发生在所谓的弱点上。在方解石表面，仅阳离子交换反应是可能的，并且仅适用于中性硒物种，在pH值为8-10的低盐分地下水条件下不会出现这种情况。黑云母是晶体岩石中的一种丰富矿物，其吸附剂的性能相当好，但通常存在于基岩断裂面上的方解石却不能作为硒的吸附剂。