Tags: MD simulations

Resources (1-12 of 12)

  1. 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 Diefes-Dux

    This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomic-level processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...

  2. 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 Diefes-Dux

    This document is a sophomore materials science and engineering tensile testing laboratory handout (Fall 2014) that introduces students to the atomic-level processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...

  3. Designing meaningful MD simulations: The lithiation of Silicon

    25 Mar 2014 | | Contributor(s):: Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan

  4. 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

  5. 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.

  6. 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 many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

  7. 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.

  8. Ripples and Warping of Graphene: A Theoretical Study

    19 May 2010 | | Contributor(s):: Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...

  9. Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

    09 Feb 2009 | | Contributor(s):: Klaus Schulten

    Computational MicroscopeAll-atom 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...

  10. 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...

  11. MSE 597G: An Introduction to Molecular Dynamics

    13 Nov 2008 | | Contributor(s):: Alejandro Strachan

  12. 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 self-organize within the bilayer. Computational models can complement the growing body of...