Molecular dynamics is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. More information on Molecular dynamics can be found here.
Aleksander Joachim Tomanek
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
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
Md Shajedul Hoque Thakur
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...
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.
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,...
Melting with Molecular Dynamics
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...
Nanoscale Tensile Testing with Molecular Dynamics
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...
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.
Ductile and Brittle Failure in Metals with Molecular Dynamics
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...
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.
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.
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...
FunUQ for MD
22 Oct 2018 | | Contributor(s):: Sam Reeve, Alejandro Strachan
Functional uncertainty quantification for molecular dynamics
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...