Tags: atomistic modeling and simulation

All Categories (1-20 of 49)

  1. Monte Carlo HEMT Simulator

    12 Nov 2021 | Contributor(s):: Shaikh S. Ahmed, Mohammad Zunaidur Rashid, Khadija Abul Khair

    Simulates the current-voltage (I-V) and related characteristics of a nitride-based HEMT device using the 3-D particle-based Monte Carlo approach.

  2. IWCN 2021: Multiscale Modeling and Simulation of Advanced Photovoltaic Devices

    14 Jul 2021 | | Contributor(s):: Yongjie Zou, Reza Vatan Meidanshahi, Raghuraj Hathwar, Stephen M. Goodnick

    The introduction of new materials, device concepts and nanotechnology-based solutions to achieve high efficiency and low cost in photovoltaic (PV) devices requires modeling and simulation well beyond the current state of the art. New materials and heterojunction interfaces require atomistic...

  3. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero

    Tools for Atomic-Scale Modeling

  4. Materials Science Modules with Molecular Dynamics

    24 Nov 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    This module uses the Nanomaterial Mechanics Explorer: https://nanohub.org/tools/nanomatmech

  5. Bandstructure Effects in Nano Devices With NEMO: from Basic Physics to Real Devices and to Global Impact on nanoHUB.org

    08 Mar 2019 | | Contributor(s):: Gerhard Klimeck

    This presentation will intuitively describe how bandstructure is modified at the nanometer scale and what some of the consequences are on the device performance.

  6. Martensitic Transformations with Molecular Dynamics

    21 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to: Describe the atomistic process of martensitic, solid-solid phase transitions Compare different martensitic alloys,...

  7. Melting with Molecular Dynamics

    21 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to: Understand the process of melting at atomic scales Identify effects of surfaces and specimen size Describe differences...

  8. Nanoscale Tensile Testing with Molecular Dynamics

    21 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of single-crystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to: Observe how slip planes in single-crystal nanowires are formed and...

  9. Dislocation Structure and Propagation with Molecular Dynamics

    20 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    In this computational lab you will learn about dislocations via online molecular dynamics (MD) simulations using nanoHUB. The simulations involve various types of dislocations in FCC and BCC crystals.

  10. Ductile and Brittle Failure in Metals with Molecular Dynamics

    20 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations of nanoscale cracks under uniaxial tension through nanoHUB. Simulations with varying temperature and crystal structure will provide information to: Distinguish the atomistic mechanisms of ductile and...

  11. MSEN 201 Lecture 11.1: Deformation and Strengthening - Elastic and Plastic Deformation at the Atomic Scale

    14 Feb 2019 | | Contributor(s):: Patrick J Shamberger

  12. Naheed Ferdous

    Naheed Ferdous obtained her BSc (2009) and MSc (2011) from Bangladesh University of Engineering and Technology, Dhaka, Bangladesh before moving to North America for PhD (2013 to 2019) and Postdoc...

    https://nanohub.org/members/216016

  13. Vimal Muthusamy

    https://nanohub.org/members/214391

  14. Bridging Mechanics and Electrochemistry: Experiments and Modeling on Battery Materials

    03 Oct 2018 | | Contributor(s):: Kejie Zhao

    This talk focuses on the interplay of mechanics, such as large deformation, plasticity, and fracture, with chemical reactions in Li-ion batteries. I will discuss the theories of coupled diffusion and stress, stress regulated interfacial reactions, reactive flow, and corrosive fracture in...

  15. Dibya Prakash Rai

    https://nanohub.org/members/187116

  16. Adnane Bouzina

    https://nanohub.org/members/184623

  17. Electrochemical Simulation

    20 Jul 2017 | | Contributor(s):: Joseph Anderson

    Simulate molecular dynamics using LAMMPS as well as an addition electrochemical force field (EChemDID)

  18. Computer Modeling Module: Chemical Reaction Simulation using SIESTA

    22 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...

  19. Derek Olson

    Completed a PhD in mathematics at the University of Minnesota and is currently a postdoctoral researcher at Rensselaer Polytechnic Institute with broad research interests in numerical analysis,...

    https://nanohub.org/members/172119

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

    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.