
1D Chain Dispersions
23 Sep 2011  Tools  Contributor(s): Nicholas Roberts, Greg Walker
1D Chain of atoms, bases and layers to produce phonon dispersion
http://nanohub.org/resources/1dchainmd

2010 NCN@Purdue Summer School: Electronics from the Bottom Up
18 Jan 2011  Workshops
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.
http://nanohub.org/resources/8878

2d Ideal Gas Molecular Dynamics
27 Sep 2011  Tools  Contributor(s): Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
http://nanohub.org/resources/smdc

Additional Tutorials on Selected Topics in Nanotechnology
29 Mar 2011  Workshops  Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the
2010 NCN@Purdue Summer School: Electronics from the Bottom Up.
http://nanohub.org/resources/11041

Addressing Molecular Dynamics Timescale Issues to Study Atomicscale Friction
12 Oct 2010  Online Presentations  Contributor(s): Ashlie Martini
This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic...
http://nanohub.org/resources/9856

Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations
01 Jun 2011  Courses  Contributor(s): Alejandro Strachan
The main goal of this learning module is to introduce students to the atomiclevel processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...
http://nanohub.org/resources/8037

Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010  Teaching Materials  Contributor(s): Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...
http://nanohub.org/resources/8140

Atomic Picture of Plastic Deformation in Metals: Overview Lecture
24 Jan 2010  Online Presentations  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...
http://nanohub.org/resources/8038

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...
http://nanohub.org/resources/8043

Atomic StickSlip
31 Mar 2010  Tools  Contributor(s): Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stickslip friction
http://nanohub.org/resources/stickslip

Atomistic Material Science
03 Nov 2011  Courses  Contributor(s): Alejandro Strachan
This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and...
http://nanohub.org/resources/11916

Atomistic Modeling of the Mechanical Properties of Nanostructured Materials
23 Apr 2007  Online Presentations  Contributor(s): SeongJun Heo, Susan Sinnott
The mechanical properties of carbon nanotubes are studied by using classical molecular dynamics simulations. Especially, the effects of filling, temperature, and functionalization on CNT's...
http://nanohub.org/resources/2604

BioMOCA Suite
14 Feb 2008  Tools  Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj
Simulates ion flow through a channel.
http://nanohub.org/resources/BMCsuite

BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008  Online Presentations  Contributor(s): Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...
http://nanohub.org/resources/4717

Charge Transfer Across an Energy Transducing Integral Membrane Protein Complex
31 May 2007  Online Presentations  Contributor(s): William A. Cramer
The cytochrome bc complexes of the mitochondrial respiratory and photosynthetic electron transport chains are heterooligomeric integral membrane proteins. These proteins are responsible for most...
http://nanohub.org/resources/2679

Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a LennardJones Liquid
15 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this assignment is to perform a full molecular dynamics simulation based on the Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of...
http://nanohub.org/resources/4052

Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes
15 Feb 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this assignment is to perform molecular dynamics simulations to calculate various properties of carbon nanotubes using LAMMPS and Tersoff potentials.
This assignment is to be...
http://nanohub.org/resources/4054

Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics
30 Jan 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we present and introduction to classical molecular dynamics. Approaches to integrating the equations of motion (Verlet and other) are discussed, along with practical...
http://nanohub.org/resources/3940

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the...
http://nanohub.org/resources/4035

Computational Nanoscience, Lecture 5: A Day of InClass Simulation: MD of Carbon Nanostructures
15 Feb 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture we carry out simulations inclass, with guidance from the instructors. We use the LAMMPS tool (within the nanoHUB simulation toolkit for this course). Examples include...
http://nanohub.org/resources/4037