
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.

2010 NCN@Purdue Summer School: Electronics from the Bottom Up
20 Apr 2010 
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.

how to compute the potential relief of DWNT
Closed  Responses: 0
which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation.
http://nanohub.org/answers/question/671

Addressing Molecular Dynamics Timescale Issues to Study Atomicscale Friction
12 Oct 2010   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 simulations are run parallel in time to extend their total duration. The ParRep method is based on...

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
09 Sep 2010   Contributor(s):: Umesh V. Waghmare