Lectures on Molecular Dynamics Modeling of Materials

By Alejandro Strachan

Purdue University

Lecture Number/Topic Online Lecture Video Lecture Notes Supplemental Material Suggested Exercises
Introduction: molecular dynamics simulations View Flash View Notes (pdf)
This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.

Lecture 1: the theory behind molecular dynamics View Flash View Notes (pdf)
The first lecture will provide a brief description of classical mechanics and statistical mechanics necessary to understand the physics and approximations behind MD and how to correctly...

Lecture 2: total energy and force calculations View Flash View Notes (pdf)
This lecture will describe the various models used to describe the interactions between atoms in a wide range of materials including metals, ceramics and soft materials as well as new recent...

Lecture 3: simulation details and coarse grain approaches View Flash View Notes (pdf)
The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches...