
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

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011  Online Presentations  Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and...
http://nanohub.org/resources/11917

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.
http://nanohub.org/resources/11918

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

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

Temperature Accelerated Dynamics
13 Sep 2011  Tools  Contributor(s): Justin Riley, Markus J. Buehler
Simulate temperature accelerated dynamics
http://nanohub.org/resources/tad

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011  Online Presentations  Contributor(s): Adri van Duin
This lecture will describe how the traditional, nonreactive FFconcept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...
http://nanohub.org/resources/11774

nanoMATERIALS nanoscale heat transport
31 Aug 2011  Tools  Contributor(s): KengHua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Nonequilibrium MD simulations of heat transport in nanomaterials
http://nanohub.org/resources/nmstthermal

MiniMol: Minimal Molecular Simulation Tool
15 Aug 2011  Tools  Contributor(s): Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott
Perform simple molecular dynamics and statics simulations.
http://nanohub.org/resources/minimol

Heeyuen Koh
http://nanohub.org/members/56621

Buddy Damm
I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational...
http://nanohub.org/members/56465

Chandra Veer Singh
http://nanohub.org/members/56131

Molecular dynamics simulations of materials
What is MD?
Molecular dynamics involves the numerical solution of the classical equations of motion (F=ma) for every single atom in material. The result is a very detailed description of the...
http://nanohub.org/wiki/MD

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

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

Stefan Bringuier
I’m currently a graduate student in Materials Science and Engineering at the University of Arizona pursuing my PhD
http://nanohub.org/members/53015

Frederic Sansoz
http://nanohub.org/members/52609

In the context of molecular dynamics, when does classical mechanics breakdown?
Closed  Responses: 0
In the context of molecular dynamics, when does classical mechanics breakdown?
I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...
http://nanohub.org/answers/question/726

OPV: Time Domain Ab Initio Studies of OrganicInorganic Composites for Solar Cells
31 Jan 2011  Online Presentations  Contributor(s): Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...
http://nanohub.org/resources/10507

ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011  Online Presentations  Contributor(s): Alejandro Strachan
Guest lecturer: Alejandro Strachan.
http://nanohub.org/resources/10693