Introduction to Molecular Dynamics Simulations

Abstract

The invention of novel functional materials and their investigation at the molecular level are vital in today’s nanotechnology era. Atomistic modelling approaches are cost-effective and time-consuming alternatives to expensive and time-consuming experimental methods, and they are precise enough to predict the mechanical characteristics of materials. The current chapter goes through the many steps involved in a molecular dynamic’s investigation. The various types of interatomic potentials and their applicability to various materials have been thoroughly examined. Following that, the integration algorithm for solving a set of Newton’s equations, as well as the radius cut-off distance and temperature control, was addressed. Afterwards, many types of ensembles and boundary conditions were addressed, which helped in simulating real-world experimental settings. The approaches for minimizing energy have also been briefly explored. Finally, the limitations of molecular dynamics have been examined, as well as their applicability.