
Tutorial 3: Materials Simulation by FirstPrinciples Density Functional Theory
14 Sep 2010   Contributor(s):: Umesh V. Waghmare
This twopart lecture will provide an introduction to firstprinciples density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano structures and extended periodic materials.

Tutorial 3b: Materials Simulation by FirstPrinciples Density Functional Theory II
14 Sep 2010   Contributor(s):: Umesh V. Waghmare

Polymer Modeler
28 Jun 2010   Contributor(s):: Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan
Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties

Ripples and Warping of Graphene: A Theoretical Study
19 May 2010   Contributor(s):: Umesh V. Waghmare
We use firstprinciples density functional theory based analysis to understand formation of ripples in graphene and related 2D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wavelengths. Many...

Atomic StickSlip
09 Nov 2009   Contributor(s):: Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stickslip friction

Atomic Picture of Plastic Deformation in Metals: Overview Lecture
18 Dec 2009   Contributor(s):: Alejandro Strachan
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 tests molecular dynamics simulations of materialsmechanical...

Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
18 Dec 2009   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 nanoMaterials Simulation Toolkit.This lecture is part of the learning module Atomic Picture of Plastic...

Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010   Contributor(s):: Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...

Lecture 10: Non Equilibrium MD
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Calculating transport coefficientShear flowPerturbation methods

Lecture 9: Dynamic Properties
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Time correlation functionsEinstein relationsGreenKubo relations

Lecture 8: Static Properties
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Thermodynamic propertiesEntropic propertiesStatic structure

Lecture 7: Initialization and Equilibrium
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Initial positionsInitial velocitiesEvaluating equilibrium

Lecture 6: Neighbor Lists
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Saving simulation timeVerlet listsCell lists

Lecture 5: Boundary Conditions
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

Lecture 4: Temperature Control
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Velocity scalingHeat bath/reservoirStochastic methods

Lecture 3: Integration Algorithms
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:General guidelinesVerlet algorithmPredictorcorrector methods

Lecture 2: Potential Energy Functions
05 Jan 2010   Contributor(s):: Ashlie Martini
Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntramolecular interactions (bond, angle, torsion)

Lecture 1: Basic Concepts
13 Nov 2009   Contributor(s):: Ashlie Martini
Topics:What is MDNewton’s lawBasic concepts and terminology

Short Course on Molecular Dynamics Simulation
11 Oct 2009   Contributor(s):: Ashlie Martini
This set of ten presentations accompanied a graduate level course on Molecular Dynamics simulation. The specific objective of the course (and the presentations) is to provide:1. Awareness of the opportunities and limitations of Molecular Dynamics as a tool for scientific and engineering...

MIT Tools for Energy Conversion and Storage
13 Sep 2009   Contributor(s):: Jeffrey C Grossman, JooHyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner
AtomicScale Simulation Tools to Explore Energy Conversion and Storage Materials