
[Illinois] Beckman Graduate Seminar: Membrane Sculpting by FBAR Domains Studied by Molecular Dynamics Simulations
18 Dec 2012   Contributor(s):: Hang Yu
Interplay between cellular membranes and their peripheral proteins drives many processes in eukaryotic cells. Proteins of the Bin/Amphiphysin/Rvs (BAR) domain family, in particular, play a role in cellular morphogenesis, for example curving planar membranes into tubular membranes. However, it is...

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012   Contributor(s):: Elif Ertekin
Title: Advances in firstprinciples computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...

[Illinois] Molecular Dynamics Software (NAMD)
09 Jul 2012   Contributor(s):: Emad Tajkhorshid
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[Illinois] Molecular Dynamics
19 Jun 2012   Contributor(s):: Emad Tajkhorshid
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MD Simulations of Gas Flows in NanoChannels and Interface Thermal Resistance Between Simple Liquids and Solids
31 May 2012   Contributor(s):: Ali Beskok
This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nanoscale confined geometries, and interface thermal resistance between simple liquids and solids. Gas flow research demonstrates the importance of wall force field effects that penetrate...

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.

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.

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.

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...