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

Abstract 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 RB dyes by functionalized and bare MPS adsorbents were obtained by MD results. The obtained results of quantum chemical calculations confirmed the highest adsorption energy for TAF/MPS-water-RB configurations, while the MPS-water-NR had the lowest adsorption energy. According to the results, functionalization of MPS with amino groups led to improvement in adsorption affinity of both dyes. The Sigma profiles demonstrated higher RB adsorption on both adsorbent while lower HOMO–LUMO energy gap was observed for RB dye compared to NR dye. Based on the energies of the HOMO and LUMO, other quantum chemical descriptors were calculated for different dyes, water and adsorbent configurations. These descriptors include: hardness (η), softness (σ), chemical potential (μ), nucleophilicity (ɛ) and electrophilicity index (ω). It was observed that the chemical reactivity, softness, and polarizability of RB dye were more than that of NR dye. The results of this study provide deeper atomic/molecular understanding into the adsorption mechanism of dye molecules on adsorbent surface which could help to get new insights about interactions of molecules. Moreover, MD simulation can be a very useful approach in term of cost-efficient and time saving for predicting the adsorption behavior of structures.