Sending report ...Nanotechnology 501 Lecture Series
Lectures on Molecular Dynamics Modeling of Materials
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| Contributor(s) | Alejandro Strachan Purdue University, West Lafayette |
|---|---|
| Abstract | 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. |
| Biography | 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 | If you reference this work in a publication, please cite as follows: |
| Date posted | 09 Jan, 2008 |
| Type | Courses |
| Tags |
| Lecture Number/Topic | Breeze | Video | Lecture Notes (PDF) | 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 | 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 interpret and analyze its results. The power, range of applicability and limitations of MD will be discussed. |
View | 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 advances like reactive force fields. The key physics of widely used force fields will be described as well as their accuracy. |
View | 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 mesoparticles describe groups of atoms) focusing on recent advances in theory that enable thermodynamically accurate simulations including the description of quantum effects in the thermal properties of high-frequency vibrational modes. |
View | View | Notes |
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9.5 Ranking Series
Nanotechnology 501 Lecture Series
Nanotechnology 501 Lecture Series
Nanotechnology 501 is a series of lectures designed to provide an introduction to nanotechnology. This series is similar to our popular Nanotechnology 101 series, but directed at the graduate student/professional level.