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?e84cd44e044205d7da59fedc65019a2e=1)
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?e84cd44e044205d7da59fedc65019a2e=1)
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?e84cd44e044205d7da59fedc65019a2e=1)
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?e84cd44e044205d7da59fedc65019a2e=1)
The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches...