Molecular dynamics simulations of two-dimensional materials

Abstract

Most of the modern physics problems we encounter cannot be solved analytically. Even the simplest physical situation generates equations that are complex and do not have exact solutions. Thus it is important to have a toolbox of numerical methods to solve such nonanalytical problems. Computational methods are widely used to solve complex equations numerically and to simulate physical systems to develop a fundamental understanding of a novel phenomenon occurring in experiments. For example, molecular simulations are used to tackle many-body problems in statistical physics, physical chemistry, and biophysics. These simulations often serve as a bridge between the microscopic world (i.e., the world of atoms and molecules and the forces of interaction) and the macroscopic world providing outputs that can be comprehended easily. In other words, we provide the possible nature of interactions between the particles as an input and obtain observable physical properties of the bulk as a result of the simulation. Over the last decade application of molecular dynamics simulations to model 2D materials has led to some great discoveries. In this chapter, we will discuss basic structure of MD simulations from 2D materials point of view and discuss some of the specific applications. � 2020 Elsevier Ltd All rights reserved.