
Atomistic Material Science
03 Nov 2011   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 approximations underlying the simulations and interpretation of their results.

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011   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 Density Functional Theory and numerical approximations used in computer simulations.

Tutorial 2: Atomistic Material Science  Molecular Dynamics simulations of materials
03 Nov 2011   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.

2d Ideal Gas Molecular Dynamics
01 Sep 2011   Contributor(s):: Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions

1D Chain Dispersions
01 Sep 2011   Contributor(s):: Nicholas Roberts, Greg Walker
1D Chain of atoms, bases and layers to produce phonon dispersion

Temperature Accelerated Dynamics
03 May 2011   Contributor(s):: Justin Riley, Markus J. Buehler
Simulate temperature accelerated dynamics

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
29 Jul 2011   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 will address how these reactive force fields can be trained against QMdata, thus greatly enhancing...

nanoMATERIALS nanoscale heat transport
03 Nov 2010   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

MiniMol: Minimal Molecular Simulation Tool
18 Mar 2011   Contributor(s):: Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott
Perform simple molecular dynamics and statics simulations.

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
18 Dec 2009   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 understanding of how materials work at molecular scales. The module consists of: i) Two introductory...

Additional Tutorials on Selected Topics in Nanotechnology
23 Mar 2011   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.

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
21 Jan 2011   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 DOEfunded Research Centers at Lawrence Berkeley National Laboratory.

ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations
31 Jan 2011   Contributor(s):: Alejandro Strachan
Guest lecturer: Alejandro Strachan.