Description

Resources (21-40 of 185)

1. Nanoparticle Shape Lab

   10 Jan 2020 | | Contributor(s):: JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao

   Simulates the low-energy shapes of nanocontainers over a wide range of solution conditions

2. LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)

   27 Nov 2019 | | Contributor(s):: Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam

   Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations

3. Materials Science Modules with Molecular Dynamics

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

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

4. NPT Simulator

   29 Aug 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz

   Calculate density and total energy of gas molecules using NPT ensemble

5. Radial Distribution Function Calculator

   25 Jul 2019 | | Contributor(s):: Julian C Umeh, Thomas A Manz

   This tools calculates the radial distribution function of gas molecules

6. Gas Diffusion Coefficient in Metal Organic Frameworks

   28 May 2019 | | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz

   Calculates gas self diffusion coefficient in metal organic frameworks

7. Structural Analysis for Molecular Dynamics Trajectories

   03 Mar 2019 | | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

   This tool reads in LAMMPS trajectories and performs the following analysis: Radial Distribution Function (RDF), X-Ray Diffraction (XRD), Vibrational Density of States, and  (More to Come!). By default the tool requires trajectory files to be input by the user however there are some...

8. LAMMPS driver tool for potential calibration

   24 Feb 2019 | | Contributor(s):: Saaketh Desai, Alejandro Strachan

   Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.

9. 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,...

10. 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...

11. 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...

12. 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.

13. 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...

14. Nanoparticle Assembly Lab

    28 Jan 2019 | | Contributor(s):: Nicholas Brunk, JCS Kadupitiya, Masaki Uchida, Douglas, Trevor, Vikram Jadhao

    Simulate assembly of nanoparticles into aggregates in physiological conditions.

15. Calculating heat of fusion of polyethylene using Polymer Modeler

    28 Jan 2019 | | Contributor(s):: Lorena Alzate-Vargas, Benjamin P Haley, Alejandro Strachan

    The main objective of this Learning Module is to determine the heat of fusion of a polytheylene sample using molecular dynamics.

16. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

    06 Dec 2018 | | Contributor(s):: Gyuchul Park, Alejandro Strachan

    Displacement cascade in molybdenum was conducted by using Molecular Dynamics (MD) Simulation method. LAMMPS tool was used to run the simulation at nanoHUB. Three primary questions were answered from the simulation:1. The number of displaced atoms/interstitials with respect to time when the...

17. FunUQ for MD

    22 Oct 2018 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    Functional uncertainty quantification for molecular dynamics

18. Graphene Nanopore Drilling

    27 Sep 2018 | | Contributor(s):: Jae Hyun Park, Darren K Adams, Narayan Aluru

    Drilling a nanopore in graphene by Si-nanoparticle bombardment

19. Combustion in Nanobubbles (generated from water electrolysis)

    27 Aug 2018 | | Contributor(s):: Shourya Jain, Li Qiao

    A long-pursued goal, which is also a grand challenge, in nanoscience and nanotechnology is to create nanoscale devices, machines and motors that can do useful work. However, loyal to the scaling law, combustion would be impossible at nanoscale be- cause the heat loss would profoundly dominate...

20. LAMMPS Structure Analysis Toolkit

    01 Aug 2018 | | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

    Perform structural analysis on trajectories in LAMMPS dump format