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[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science
20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin
Title: Advances in first-principles computational materials science
Subtitle: Things we can calculate now, that we couldn't when I was in grad school.
The capability to rationally design new...
[Illinois] Molecular Dynamics Software (NAMD)
09 Jul 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid
[Illinois] Molecular Dynamics
19 Jun 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid
MD Simulations of Gas Flows in Nano-Channels and Interface Thermal Resistance Between Simple Liquids and Solids
31 May 2012 | Online Presentations | Contributor(s): Ali Beskok
This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nano-scale confined geometries, and interface thermal resistance between simple liquids and...
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...
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 many-body Schrodinger equation in Hartree Fock and...
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
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
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27 Sep 2011 | Tools | Contributor(s): Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
1-D Chain Dispersions
23 Sep 2011 | Tools | Contributor(s): Nicholas Roberts, Greg Walker
1-D Chain of atoms, bases and layers to produce phonon dispersion
Temperature Accelerated Dynamics
13 Sep 2011 | Tools | 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
12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin
This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...
nanoMATERIALS nanoscale heat transport
31 Aug 2011 | Tools | Contributor(s): Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Non-equilibrium MD simulations of heat transport in nano-materials
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.