Computational Modeling and Simulation of Thermodynamical and Structural Properties Using Different Reference Systems

Abstract

Keeping in This work deals with a quantitative study of the structural and thermodynamic properties of colloidal solutions, using the variational method Gibbs-Bogoliubov inequality. This method is based on the minimization of free energy, using a reference system and its interaction potential.
In this work, we have used two reference systems, i.e., the system of hard spheres and the charged hard spheres (CHS). We applied this method to the variational polystyrene colloids, using a potential real system purely repellent DLVO type. We have shown that the use of the reference system of hard spheres loaded in the minimization of the free energy is more stable than the use of the reference system of hard spheres (HS). From the minimum free energy were evaluated thermodynamic quantities that are in good agreement with the results obtained from molecular dynamics.