STUDY OF THE BEHAVIOR OF ATOMS AND MOLECULES THROUGH MOLECULAR DYNAMICS SIMULATIONS

Abstract

Molecular dynamics (MD) simulations provide a powerful computational framework for investigating the fundamental behavior of atoms and molecules over time by numerically solving Newton’s equations of motion for many particle systems. This study employs MD techniques to analyze structural, thermodynamic, and dynamical properties of representative atomic and molecular systems under varying temperature and pressure conditions. Simulations are conducted using established force fields to capture realistic interatomic interactions, including van der Waals forces, electrostatics, and bonded potentials. Analysis focuses on radial distribution functions (RDFs), mean square displacement (MSD), and velocity autocorrelation functions (VACF) to characterize local ordering, diffusion behavior, and dynamic correlations. The results reveal distinct phase dependent patterns in atomic arrangements, significant temperature driven changes in molecular mobility, and correlations between structural order and transport properties. Comparisons with experimental data validate the simulation approach, confirming the accuracy of MD in reproducing observed material behaviors. These findings demonstrate that MD simulations not only provide atomistic insights that are challenging to obtain experimentally but also serve as a predictive tool for designing materials, understanding chemical processes, and guiding experimental studies in condensed matter physics, chemistry, and biomolecular sciences.