Simulação computacional de sistemas de partículas via dinâmica molecular

Abstract

Computational modeling techniques are currently essential for understanding and solving increasingly complex and sophisticated problems in several areas of science, such as chemistry, physics, biology. Simulation tools and mathematical and statistical models are developed with the aim of describing natural phenomena and obtaining the appropriate solutions for each system. In this work, we present a study on the method of computational simulation of molecular dynamics, which provides the dynamics of the particle system from the numerical integration of the equations of motion, considering, also, the interactions between the particles. We analyzed a two-dimensional system of interacting particles subjected to the Lennard-Jones potential, which represents a simple model of molecular interaction, and consists of an attractive longrange force and a repulsive force over shorter distances. The results are obtained according to the temperature and density of the system. The temperature can be controlled in the computational experiment by considering the system in the canonical ensemble. The density is controlled by the number of particles. We evaluated some physical properties of the system. In particular, we calculate the so-called radial distribution function, g(r), which is associated with the spatial self-organization of the particles and is useful in indicating the thermodynamic phase of the system. The g(r) function is also used to characterize structural transitions.