Tags: Simulation Powered Learning Activity

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  1. Uncertainty Quantification Tutorial using Jupyter Notebooks

    02 Oct 2018 | | Contributor(s):: Ilias Bilionis

    Increasing modeling detail is not necessarily correlated with increasing predictive ability. Setting modeling and numerical discretization errors aside, the more detailed a model gets, the larger the number of parameters required to accurately specify its initial/boundary conditions,...

  2. Take the nanoHUB Carbon Nanotube Dance Challenge!

    23 Jul 2018 | | Contributor(s):: Tanya Faltens

    This teaching resource provides background information on Carbon Nanotubes (CNTs), as well as instructions for simulating different chirality CNTs and interpreting the results.

  3. Comparing the Operation of p-i-n vs. p-n Junction Diodes Using PN Junction Lab in ABACUS

    23 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    In this activity, students use the PN Junction Lab simulation tool in ABACUS on nanoHUB to simulate different p-i-n or p-n diode structures.  Plots of hole concentration and electric field as a function of position, along with the gand structure with and without applied bias, will be...

  4. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

    23 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found.  Users are...

  5. Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

    23 Aug 2017 | | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors.  Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...

  6. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    23 Aug 2017 | | Contributor(s):: Lan Li

    This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included.Learning outcomes:Get familiar with SIESTA tool and activation...

  7. nanoHUB Simulation Activity - Orientations of Common Single Crystal Substrates

    07 Jun 2016 | | Contributor(s):: Tanya Faltens

    NEW Version 2! (10/17/16) Now includes a link to the saved set of simulations, that can be shared instantly with any nanoHUB user.  Other minor edits to update the activity and fix errors. In this activity, you will use Crystal Viewer to create crystal structures with surfaces that are...