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Tags: molecular dynamics

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.

All Categories (21-40 of 206)

  1. MD Simulations of Gas Flows in Nano-Channels and Interface Thermal Resistance Between Simple Liquids and Solids

    31 May 2012 | Online Presentations | Contributor(s): Ali Beskok

    This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nano-scale confined geometries, and interface thermal resistance between simple liquids and...

    http://nanohub.org/resources/14133

  2. Polymer Modeler

    Full version as a Word document: (file:MSE_550_Polymer_Modeler_Report.docx not found) Presentation for MSE 550: (file:MSE_550_Polymer_Modeler_Presentation.pptx not found) Abstract The use of...

    http://nanohub.org/groups/mse550strachan/wiki/PolymerModeler

  3. Atomistic Material Science

    03 Nov 2011 | Courses | Contributor(s): Alejandro Strachan

    This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and...

    http://nanohub.org/resources/11916

  4. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and...

    http://nanohub.org/resources/11917

  5. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

    http://nanohub.org/resources/11918

  6. 2d Ideal Gas Molecular Dynamics

    01 Sep 2011 | Tools | Contributor(s): Terence Musho, Greg Walker

    Simulation of a 2d molecular gas with specified temperature boundary conditions

    http://nanohub.org/resources/smdc

  7. 1-D Chain Dispersions

    01 Sep 2011 | Tools | Contributor(s): Nicholas Roberts, Greg Walker

    1-D Chain of atoms, bases and layers to produce phonon dispersion

    http://nanohub.org/resources/1dchainmd

  8. Temperature Accelerated Dynamics

    03 May 2011 | Tools | Contributor(s): Justin Riley, Markus J. Buehler

    Simulate temperature accelerated dynamics

    http://nanohub.org/resources/tad

  9. Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

    12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin

    This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...

    http://nanohub.org/resources/11774

  10. Heeyuen Koh

    http://nanohub.org/members/56621

  11. Buddy Damm

    I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational...

    http://nanohub.org/members/56465

  12. Chandra Veer Singh

    http://nanohub.org/members/56131

  13. Molecular dynamics simulations of materials

    What is MD? Molecular dynamics involves the numerical solution of the classical equations of motion (F=ma) for every single atom in material. The result is a very detailed description of the...

    http://nanohub.org/wiki/MD

  14. Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations

    01 Jun 2011 | Courses | Contributor(s): Alejandro Strachan

    The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...

    http://nanohub.org/resources/8037

  15. Additional Tutorials on Selected Topics in Nanotechnology

    29 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja

    Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

    http://nanohub.org/resources/11041

  16. Stefan Bringuier

    I'm currently a graduate student in Materials Science and Engineering at the University of Arizona pursuing my MS.

    http://nanohub.org/members/53015

  17. Frederic Sansoz

    http://nanohub.org/members/52609

  18. In the context of molecular dynamics, when does classical mechanics breakdown?

    Closed | Responses: 0

    In the context of molecular dynamics, when does classical mechanics breakdown? I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...

    http://nanohub.org/answers/question/726

  19. OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

    31 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo

    This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...

    http://nanohub.org/resources/10507

  20. Uncertainty Quantification of Molecular Dynamics Simulations

    31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    A full course, "Introduction to Uncertainty Quantification" is offered on memsHUB.org. ME597/AAE590: Introduction to Uncertainty Quantification NNSA Center for Prediction of Reliability,...

    http://nanohub.org/resources/10693

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.