Tags: molecular dynamics (MD)

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 (201-220 of 322)

  1. [Illinois] Molecular Dynamics

    Online Presentations | 19 Jun 2012 | Contributor(s):: Emad Tajkhorshid

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

    Online Presentations | 31 May 2012 | 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 solids. Gas flow research demonstrates the importance of wall force field effects that penetrate...

  3. Mohamed Khalfallah

    https://nanohub.org/members/67174

  4. Rajiv Prinja

    I am pursuing PhD at University of Toronto in the department of Electrical and Computer Engineering. Before that I worked in semiconductor industry for 10+ years in USA. My field of research is...

    https://nanohub.org/members/62638

  5. Paween Mahinthichaichan

    https://nanohub.org/members/61966

  6. Atomistic Material Science

    Courses | 03 Nov 2011 | 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 approximations underlying the simulations and interpretation of their results.

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

    Online Presentations | 03 Nov 2011 | 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 Density Functional Theory and numerical approximations used in computer simulations.

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

    Online Presentations | 03 Nov 2011 | 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.

  9. 2d Ideal Gas Molecular Dynamics

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

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

  10. 1-D Chain Dispersions

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

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

  11. Temperature Accelerated Dynamics

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

    Simulate temperature accelerated dynamics

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

    Online Presentations | 29 Jul 2011 | 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 will address how these reactive force fields can be trained against QM-data, thus greatly enhancing...

  13. nanoMATERIALS nanoscale heat transport

    Tools | 03 Nov 2010 | Contributor(s):: Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu

    Non-equilibrium MD simulations of heat transport in nano-materials

  14. MiniMol: Minimal Molecular Simulation Tool

    Tools | 18 Mar 2011 | Contributor(s):: Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott

    Perform simple molecular dynamics and statics simulations.

  15. Heeyuen Koh

    https://nanohub.org/members/56621

  16. 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...

    https://nanohub.org/members/56465

  17. Chandra Veer Singh

    https://nanohub.org/members/56131

  18. Molecular dynamics simulations of materials

    Wiki

    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...

    https://nanohub.org/wiki/MD

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

    Courses | 18 Dec 2009 | 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 understanding of how materials work at molecular scales. The module consists of: i) Two introductory...

  20. Additional Tutorials on Selected Topics in Nanotechnology

    Workshops | 23 Mar 2011 | 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.