Tags: computational materials science

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Computational materials science is the application of computational methods alone or in conjunction with experimental techniques to discover new materials and investigate existing materials such as: metals, ceramics, composites, semiconductors, nanostructures, 2D materials, metamaterials, polymers, liquid crystals, surfactants, emulsions, polymer nanocomposites, nanocrystal superlattices and nanoparticles.

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  1. Program Orientation

    Presentation Materials | 17 Jan 2017 | Contributor(s):: Katsuyo Thornton

  2. Thermodynamics

    Teaching Materials | 17 Jan 2017

  3. getahun walelign Ayele

    https://nanohub.org/members/156582

  4. Snehanshu Pal

    https://nanohub.org/members/154708

  5. Michael Worku

    https://nanohub.org/members/150665

  6. Matthew Glen Robertson

    https://nanohub.org/members/149764

  7. Introduction to Computational Modeling - Input Parameters for SIESTA Simulation

    Online Presentations | 16 Jun 2016 | Contributor(s):: Lan Li

    This instructional video is part 2 in a two part series.  It  explains how to set up input parameters for the SIESTA simulation tool.

  8. Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA

    Online Presentations | 16 Jun 2016 | Contributor(s):: Lan Li

    This instructional video is part 1 in a two part series.  It provides an introduction to computational modeling, including motivation for studying this topic.  The Schrödinger Equation is reviewed and its relationship to Density Functional Theory (DFT) is explained.  The...

  9. Drew Fleming

    https://nanohub.org/members/133866

  10. ab initio simulations with ORCA

    Tools | 28 Jul 2015 | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  11. Nithin Mathew

    https://nanohub.org/members/125931

  12. nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling

    Tools | 26 May 2015 | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina

    Simulated polymerization, equilibration, and characterization of molecular models

  13. MSE 498: Computational Materials Science and Engineering

    Courses | 29 Mar 2015 | Contributor(s):: Andrew Ferguson

          This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g.,...

  14. Taohid Bin Nur Tusher

    https://nanohub.org/members/120056

  15. LAMMPS

    Tools | 27 Mar 2014 | Contributor(s):: Benjamin P Haley

    Run LAMMPS by uploading a data file and command script.

  16. Jan 02 2015

    NCN (nanoHUB) Summer Undergraduate Research Fellowship Applications

    Applications are now being accepted for the NCN SURF program. Please visit the group page for more information and the link to the application site, on the main Purdue SURF page. This opportunity...

    https://nanohub.org/events/details/1108

  17. Towfiq Ahmed

    https://nanohub.org/members/104373

  18. Benjamin Obi Tayo

    https://nanohub.org/members/103584

  19. Fatih KUZAK

    https://nanohub.org/members/100218

  20. mage:ic:kinetics1 - Diffusion in 1D and 3D

    Teaching Materials | 10 Mar 2014 | Contributor(s):: Michael L. Falk

    This module guides students through two analyses of diffusion problems using the COMSOL finite element software. Students are then asked to use what they have learned to guide the design of a drug delivery device.Disciplinary Goals: Understand mass transport in 1D and 3D, effects of boundary...