Description

Resources (101-120 of 191)

1. Two-temperature Non-equilibrium Molecular Dynamics Simulator

   Tools | 26 Jul 2012 | Contributor(s):: Yan Wang, Xin Jin, Xiulin Ruan

   Simulate electron-phonon coupled thermal transport across metal-nonmetal interface

2. [Illinois] Molecular Dynamics Software (NAMD)

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

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3. [Illinois] Coarse-grained / Multiscale Simulation Software (NAMD)

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

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4. [Illinois] Molecular Dynamics

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

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

   Online Presentations | 30 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...

6. Atomistic Material Science

   Courses | 25 Aug 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 | 25 Aug 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 | 25 Aug 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

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    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

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

    Perform simple molecular dynamics and statics simulations.

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

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    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...

16. Additional Tutorials on Selected Topics in Nanotechnology

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    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.

17. Stretching simulation of an alpha-helical protein domain

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    Tools | 10 Jan 2011 | Contributor(s):: Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman

    Uses steered molecular dynamics (SMD) to apply a tensile load to the ends of a molecule (such as an alpha-helical protein domain)

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

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    Online Presentations | 21 Jan 2011 | 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 DOE-funded Research Centers at Lawrence Berkeley National Laboratory.

19. ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations

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

    Guest lecturer: Alejandro Strachan. 

20. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

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    Workshops | 20 Apr 2010

    Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.