Simulación en interacciones de tipo Van der Waals en sistemas moleculares

Abstract

This research project consists of simulating Van der Waals-type interactions in noble gas molecular systems: He, Ne, Ar, Kr, and Xe, to corroborate physical properties such as distance between the closest neighbors and the energy behaviour of the systems, a literature review of the mathematical models of the Van der Waals interactions that govern these elements and therefore the Lennard Jones potential because it contains the VdW interactions. The work is based on a mixed methodology, due to the use of qualitative and quantitative data that are the foundation for computational modeling, that is why two programs were used, the first being Materials Studio in which it was simulated, optimized, and carried out Molecular dynamics of each of the molecular systems, then using an open-source code of Psi4, internal energy data of diatomic molecules were obtained showing the presence of the Lennard-Jones Potential in the systems. Therefore, the simulations provide reliable numerical and graphical results for noble gas molecular systems.