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

Authors

  • 1A. Maarouf, T. 1El hafi, 1Y. Madmoun, 1K. ELhasnaoui 2M. Ouarch LPPPC, Sciences Faculty Ben M'sik, P.O.Box 7955, Casablanca, (Morocco).

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.

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Published

2015-04-28

How to Cite

2M. Ouarch, 1A. M. T. 1El hafi, 1Y. M. 1K. E. (2015). Computational Modeling and Simulation of Thermodynamical and Structural Properties Using Different Reference Systems. International Journal of Engineering Technology and Computer Research, 3(2). Retrieved from https://ijetcr.org/index.php/ijetcr/article/view/166

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