Chapter 2 - Basics of Automistic Simulation

Atomistic simulation, including molecular statics (MS), molecular dynamics (MD), Monte Carlo (MC) statistical methods, is a powerful tool in investigating material properties and underlying mechanisms of deformation and failure. It is the foundation of bottom-up multiscale analyses and has been applied to simulate material systems in nanotechnology and biotechnology.

In this chapter, the background, basic principles, numerical algorithms, boundary conditions, statistical ensembles, energy minimization, data processing of atomistic analysis are introduced.

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