Events: Details

nanoHUB Materials Simulation Workshop

Category: conference/workshop

U236·SUNDAY WORKSHOP: Enhancing Student Learning of Atomic Structure and Properties with nanoHUB Simulation Tools - Constructing Concepts from the Bottom Up

Workshop · Materials Division    Sun. June 26, 2016 9:00 AM to 12:00 PM   


This hands-on workshop will give you practice using nanoHUB’s free online simulation tools to create both atomic visualizations and numerical output that help students understand important materials science concepts.  The workshop instructors use these simulation tools in undergraduate materials science and engineering classes at Purdue University, Boise State University, and the University of California, Davis.  Depending on how the lesson is structured, the tools can be used to focus on materials concepts, with no need to touch upon computation in detail, or as a way to introduce several computational techniques that are becoming increasingly important for Materials Engineers.


You will be given ready-to-use activities and individualized help in adapting or creating new lesson material for your own courses, as well as post-workshop support.  A gentle introduction to the simulation methods underlying each of the tools will be presented.


Four simulation tools will be emphasized during the workshop:

  1. Nanomaterial Mechanics Explorer:

  2. Polymer Modeler:

  3. SIESTA:

  4. The Virtual Kinetics of Materials Laboratory:


The simulation methods touched upon in this workshop are:

Molecular Dynamics (MD) -- Visualize atomic and molecular structures and time evolution, with examples including temperature effects at the atomistic level, phase transformations (melting, martensitic transformation, glass transition temperature), tensile tests to investigate elastic deformation and plastic deformation (dislocation motion), and crack propagation (ductile vs. brittle failure).


Density Functional Theory (DFT) -- Model chemical reactions, calculate activation energies for reactions.  To preview some information on DFT, please watch these two videos before the workshop:

- Intro to Computational Modeling (8 min):

- Input Parameters for SIESTA Simulation (10 min):


Finite Difference Method (FDM) -- Simulate diffusion in one and two dimensions to obtain graphical solutions to diffusion problems such as the carburization of steel and visualizations of concentration profiles.


While these simulations are powerful, even simple visualizations tell an interesting story.  For example, these MD simulations (created with the Nanomaterial Mechanics Explorer) of the atoms in a few unit cells of Nickel illustrate the differences in their motion at several temperatures from 10K to 2500K:


Sign up for this workshop to learn more!

When: Sunday 26 June, 2016, 9:00 am - 12:00 pm CDT
Where: ASEE Annual Meeting, New Orleans
  1. DFT
  2. Finite Element Method
  3. Materials Simulations for Education
  4. Molecular dynamics simulation
  5. Nanomaterial Mechanics Explorer
  6. Simulation powered learning activities
  7. spam
  8. VKML
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