Dinâmica molecular

Abstract

There are three well stablished ways of studying physical problems involving many body systems. One can study these types of problems through theoretical analysis (analytical) using approximation methods, which are necessary due to the high complexity of these types of systems, or you can analyze the results of any specific experimental arrangement, and finally, through the integrated mathematical modeling to computational experiments. The first two methods have basically been the pillars of science since the introduction of the scientific method by Galileo and his contemporaries. However, in the last 60 years, modeling physical systems through the use of computers, also known as Computational Physics, has been very important for the analysis of increasingly complex problems. Several computational methods have been developed for the purpose of analyzing physical properties (both static and dynamic) of many body systems, in particular the molecular dynamics method. In this paper, we propose a presentation of the molecular dynamics method, by studying the fundamentals and the implementation thereof, as well as two applications in a Lennard-Jones fluid, and a system composed of colloidal particles charged type patchy. For the Lennard-Jones fluid, their kinetic, potential, and total energies are calculated, plus the radial distribution function and the mean square displacement. For the system consists of charged colloidal particles their energies are calculated and will be studied self-organization of the system as a function of charge and the number of it patchys.