Lectures on Molecular Dynamics Modeling of Materials

By Alejandro Strachan

Purdue University



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Molecular dynamics simulations are playing an increasingly important role in many areas of science and engineering, from biology and pharmacy to nanoelectronics and structural materials. Recent breakthroughs in methodologies and in first principles-based interatomic potentials significantly increased the range of applicability of MD and the accuracy of its predictions even for new materials not yet fabricated or synthesized. Such predictive power indicates that MD has the potential to play a key role in guiding the design and optimization of new materials with improved properties tailored for specific applications.

The goal of this short course is to provide an introduction to the theory behind MD simulations, describe some of the most exciting recent developments in the field and exemplify its use in various applications. The short course consists of a brief introduction and three lectures.


Alejandro Strachan Alejandro Strachan is an Assistant Professor of Materials Engineering at Purdue University. He got his doctoral degree in Physics from the University of Buenos Aires, Argentina. Before joining Purdue, Professor Strachan was a staff member in the Theoretical Division of Los Alamos National Laboratory and worked at the California Institute of Technology. Prof. Strachan’s research focuses on developing and validating atomic and mesoscale computational methodologies aimed at predicting the behavior of materials from first principles and their application in technologically relevant areas where a molecular-level understanding can help solve outstanding problems. Areas of interest include: nanoscale and nano-structured materials for electronics and electro-mechanical systems, active and energetic materials, mechanical properties of molecular solids, and computational materials design.

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Researchers should cite this work as follows:

  • Alejandro Strachan (2008), "Lectures on Molecular Dynamics Modeling of Materials," http://nanohub.org/resources/3675.

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Lecture Number/Topic Online Lecture Video Lecture Notes Supplemental Material Suggested Exercises
Introduction: molecular dynamics simulations View Flash View Notes (pdf?51b539f962b18787c3ddc03bb22927ca=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?51b539f962b18787c3ddc03bb22927ca=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?51b539f962b18787c3ddc03bb22927ca=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?51b539f962b18787c3ddc03bb22927ca=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...