Introduction to Molecular Dynamics
11 Sep 2015 | Online Presentations | Contributor(s): Alejandro Strachan
Predictive Simulations of Materials and Devices with Quantified Uncertainties
11 Feb 2016 | Online Presentations | Contributor(s): Alejandro Strachan
21 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.
Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
07 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.
Uso de simulaciones en investigación y educación en ciencia e ingeniería
17 Mar 2015 | Online Presentations | Contributor(s): Alejandro Strachan
En una colaboración entre la Escuela de Ingeniería de EAFIT, el Centro de Computación Científica Apolo y Proyecto 50, recibimos a Alejandro Strachan, profesor de la Universidad de Purdue, quien nos dio la oportunidad de reflexionar sobre qué es una...
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan
This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.
ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.
Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
24 Jan 2010 | Online Presentations | Contributor(s): Alejandro Strachan
This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the nano-Materials Simulation Toolkit. This lecture is part of the learning module Atomic Picture of Plastic...
Atomic Picture of Plastic Deformation in Metals: Overview Lecture
The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics:mechanical response of macroscopic polycrystalline metals during tensile testsmolecular dynamics simulations of materialsmechanical...
Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit
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13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.
MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations
12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Thermostats and barostats,Linear methods for energy and force calculations,Coarse graining or mesodynamics,Validation and Verification.
MSE 597G Lecture 6: Interatomic potentials III
Reactive force fields,Parameterization of interatomic potentials
MSE 597G Lecture 5: Interatomic potentials II
Embedded atom model for metals,Three body terms for semiconductors: Stillinger-Weber,Electrostatics and Covalent interactions.
MSE 597G Lecture 4: Interatomic potentials I
14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Interatomic potentials: pairwise potentials.
MSE 597G Lecture 3: Statistical Mechanics II
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.
MSE 597G Lecture 2: Statistical Mechanics I
11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Basic physics: statistical mechanics.
MSE 597G: An Introduction to Molecular Dynamics
Welcoming Remarks
24 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Opening remarks for the Purdue School on High Performance and Parallel Computing.
nano-Materials Simulation Toolkit Quick Demo
18 Oct 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Demonstraton of the nanoHUB tool "nano-Materials Simulation Toolkit."
MSE 597G Lecture 1: Classical Mechanics
Basic physics: classical mechanics
Lecture 3: simulation details and coarse grain approaches
09 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan
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...
Lecture 2: total energy and force calculations
14 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan
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...
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.
Introduction: molecular dynamics simulations