Lectures on Molecular Dynamics Modeling of Materials
Audio podcast
Video podcast
Slides/Notes podcast
Licensed according to this deed.
| Category | Courses |
|---|---|
| Abstract | Note: A more recent set of lectures on this subject have been prepared and can be found by clicking here. 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. |
| Bio | 
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. |
| Cite this work | Researchers should cite this work as follows:
|
| Tags |
| Lecture Number/Topic | Online Lecture | Video | Lecture Notes | Supplemental Material | Suggested Exercises |
|---|---|---|---|---|---|
| Introduction: molecular dynamics simulations This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications. |
View Flash | View | Notes | ||
| Lecture 1: the theory behind molecular dynamics 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 … |
View Flash | View | Notes | ||
| Lecture 2: total energy and force calculations 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 … |
View Flash | View | Notes | ||
| Lecture 3: simulation details and coarse grain approaches The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches (where … |
View Flash | View | Notes |