Atomic level simulations of disordered matter

Abstract

This article presents the results and analysis of classical liquid particle-system simulations and the physical principles behind them. Starting from a lattice of ordered atoms, a Lennard-Jones interaction potential and imposing temperature, volume and pressure conditions, diverse phenomena are reproduced concerning matter states and phase transitions. The aim of this work is to understand the fundamental aspects of molecular dynamics simulations, as well as the meaning and calculation methods of the correlation functions that are used to characterize the structure and dynamics of liquids and disordered systems.