Estudo das propriedades geométricas da molécula de CFCL3 no vácuo e em meio aquoso utilizando dinâmica molecular de Car-Parrinello

Abstract

The Freon-11 (CFCl3) has many applications in industry, especially in therefrigeration sector. In this work, a study was conducted on the molecule CFCl3which evaluated some structural parameters such as angles and distances ofbonds between atoms. We studied the behavior of this compound in aqueous medium in order to check whether there is the formation of a structure of hydration. For this study, the molecule CFCl3 was initially simulated in vacuumusing the Molecular Dynamics Model of Car-Parrinello, where they obtained thestructural parameters. Subsequently, the molecule was arranged in a boxcontaining 54 water molecules, where this new system was evaluated by simulation using the same algorithm. The minimization of both systems was performed with the aid of steepest descent algorithms and Damp. A molecular dynamics simulation was performed with the aid of the Verlet algorithm. Thewave functions were expanded through the base set of plane waves, using the pseudopotentials Vanderbilt. The temperature of the molecular system under study was kept constant at a value of 300 K using the Nose-Hoover thermostat. In the analyzes, it was observed that the molecule CFCl3not interact effectivelywith water molecules, which are polar. This result was obtained by observingthat water molecules, practically, not distort the structure of triclorofluorcarbono, since these interactions are not formed. The method of Molecular DynamicsCar-Parrinello not only describes interacting systems as well as systems in which also describes the chemical species do not interact effectively.