Tags: molecular dynamics (MD)

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Description

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.

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  1. Calculating heat of fusion of polyethylene using Polymer Modeler

    Teaching Materials | 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.

  2. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

    Presentation Materials | 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...

  3. FunUQ for MD

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

    Functional uncertainty quantification for molecular dynamics

  4. Khatereh Kashmari

    https://nanohub.org/members/210632

  5. Graphene Nanopore Drilling

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

    Drilling a nanopore in graphene by Si-nanoparticle bombardment

  6. Combustion in Nanobubbles (generated from water electrolysis)

    Presentation Materials | 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...

  7. Li Qiao

    Dr. Li Qiao is a Professor in the School of Aeronautics & Astronautics at Purdue University. She earned BS and MS degrees in Engineering Mechanics from Tsinghua University in 1999 and 2001, and a...

    https://nanohub.org/members/205863

  8. LAMMPS Structure Analysis Toolkit

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

    Perform structural analysis on trajectories in LAMMPS dump format

  9. Mostopha Muhammad Labib

    https://nanohub.org/members/203896

  10. Nanosphere Electrostatics Lab

    Tools | 22 May 2018 | Contributor(s):: JCS Kadupitiya, Nicholas Brunk, Sohile Ali, Fox, Geoffrey C., Vikram Jadhao

    The Nanosphere Electrostatics Lab empowers users to simulate the self-assembly of ions near a spherically shaped nanoparticle, and extract the effective electrostatic properties.

  11. Focused Ion Beam Molecular Dynamics

    Tools | 24 Apr 2018 | Contributor(s):: Joshua Michael Stout, Sixian Jia

    3-D Molecular Dynamics Simulation of a Gallium FIB on Silicon

  12. Paul Lafourcade

    Staff scientist at CEA DAM DIF in France.

    https://nanohub.org/members/193958

  13. Searle Aichelle Santos Duay

    https://nanohub.org/members/191833

  14. Shobhit Sanjeev Chaturvedi

    https://nanohub.org/members/191633

  15. Akshat Saraf

    Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments

    https://nanohub.org/members/190860

  16. Sumit Kumar Sinha

    Completed my B.Tech (Mechanical engineering), M.tech (Design & Manufacturing) from National Institute of Technology Silchar, India & currently pursuing my Ph.D. from Malaviya National Institute of...

    https://nanohub.org/members/189614

  17. Dinesh Kumar

    https://nanohub.org/members/189551

  18. shigueru emilio nagata

    I’m MSc. Physics from National University of Engineering. I’m a researcher in materials science. I research mechanical properties and electronic structure with density functional theory and...

    https://nanohub.org/members/188255

  19. Ions in Nanoconfinement

    Tools | 22 Dec 2017 | Contributor(s):: Kadupitige Kadupitiya, Nasim Anousheh, Suresh Marru, Fox, Geoffrey C., Vikram Jadhao

    The Ions in Nanoconfinement app empowers users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.

  20. Dibya Prakash Rai

    https://nanohub.org/members/187116