Theoretical Study OfTriazine Structures And Their Adsorption On Montmorillonite

Abstract

Technological development has led to a multitude of chemicals such as pesticides used in agriculture. However, pesticides can have great toxicity and present danger for humanity. Triazine is a group of six molecules considered as persistent pollutants. They are not biodegradable and can be found in surface water, groundwater and water reserves for consumption. In this paper, we are interested in studying the structure of atrazine (C8H14ClN5), simazine (C7H12ClN5), propazine (C9H16ClN5), Desethyl-s-Atrazine (C6H9ClN5);(DEA), Desisopropyl-s- Atrazine (C5H8ClN5); (DIA) and Diaminochlorotriazine (C3H4ClN5); (DACT) constituents of the triazine group. We used molecular mechanics calculations (MM) to optimize the geometry and minimize the energy of these compounds, to determine their most stable geometries. The results show that the six molecules have very stable geometries. We calculated their dimensions using molecular dynamics calculations (MD) to study the possibilities of their adsorption on montmorillonite’s interlayer. Five types of montmorillonite were used; Mt (natural), Mt (Na), Mt (Ca), Mt (K) and Mt (Mg). The calculated size of the molecules revealed that the six pollutants can be adsorbed on Mt (natural), Mt (Ca) and Mt (Mg), while their adsorption on Mt (Na) and Mt(K) is not possible.