Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica

Present study focused on the adsorption behavior of two cationic dyes (Neutral Red (NR) and Rhodamine B (RB)) on mesoporous silica (MPS) and amino-functionalized MPS with N1-(3-Trimethoxysilylpropyl) diethylenetriamine linker (TAF/MPS). In order to provide more details about adsorption mechanism of dyes on the adsorbents surface, the molecular dynamics (MD) simulations were employed. A very promising simulation approach for adsorption of NR and...