
Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples
24 Nov 2015   Contributor(s):: Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A DiefesDux
This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomiclevel processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...

Tensile Testing of Nanoscale and Macroscale Metal Samples
25 Mar 2015   Contributor(s):: Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A DiefesDux
This document is a sophomore materials science and engineering tensile testing laboratory handout (Fall 2014) that introduces students to the atomiclevel processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...

Designing meaningful MD simulations: The lithiation of Silicon
25 Mar 2014   Contributor(s):: Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan

Crystalline Cellulose  Atomistic Toolkit
17 Jul 2013   Contributor(s):: Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri
Crystalline Cellulose  Atomistic Toolkit

Atomistic Material Science
25 Aug 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
25 Aug 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
25 Aug 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.

Ripples and Warping of Graphene: A Theoretical Study
19 May 2010   Contributor(s):: Umesh V. Waghmare
We use firstprinciples density functional theory based analysis to understand formation of ripples in graphene and related 2D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wavelengths. Many...

Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
09 Feb 2009   Contributor(s):: Klaus Schulten
Computational MicroscopeAllatom molecular dynamics simulations have become increasingly popular as a toolto investigate protein function and dynamics. However, researchers are usuallyconcerned about the short time scales covered by simulations, the apparentimpossibility to model large and...

MSE 597G An Introduction to Molecular Dynamics
13 Nov 2008   Contributor(s):: Alejandro Strachan
The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify with a few applications applications. The series also includes a tutorial on the nanoMATERIALS...

MSE 597G: An Introduction to Molecular Dynamics
13 Nov 2008   Contributor(s):: Alejandro Strachan

Multiscale Methods to Simulate and Predict Membrane Organization: atomistic molecular dynamics to mean field Langevin dynamics
08 Aug 2008   Contributor(s):: Larry H. Scott, Omar N Sobh
There is considerable interest in the lateral organization of biological membranes. While membrane proteins obviously influence on the localized properties of membranes, the lipids themselves also can selforganize within the bilayer. Computational models can complement the growing body of...