Polymatic: A Simulated Polymerization Algorithm

26 Mar 2013 | Downloads | Contributor(s): Lauren Abbott

Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system based …

https://nanohub.org/resources/17278

[Illinois] Beckman Grad Seminar: Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations

18 Dec 2012 | Online Presentations | Contributor(s): Hang Yu

Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations Hang Yu October 31, 2012 Interplay between cellular membranes and their peripheral proteins drives many processes …

https://nanohub.org/resources/16098

[Illinois] CSE Seminar Series: Advances in First-principles Computational Materials Science

20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin

Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. The capability to rationally design new …

https://nanohub.org/resources/15919

[Illinois] MMS 2012: Molecular Dynamics Software (NAMD)

09 Jul 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid

This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, …

https://nanohub.org/resources/14318

[Illinois] MMS 2012: Molecular Dynamics

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

This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, …

https://nanohub.org/resources/14317

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 …

https://nanohub.org/resources/14133

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 …

https://nanohub.org/resources/11916

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 …

https://nanohub.org/resources/11917

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.

https://nanohub.org/resources/11918

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

https://nanohub.org/resources/smdc

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

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

Temperature Accelerated Dynamics

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

Simulate temperature accelerated dynamics

https://nanohub.org/resources/tad

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

29 Jul 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 …

https://nanohub.org/resources/11774

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

18 Dec 2009 | 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 …

https://nanohub.org/resources/8037

Additional Tutorials on Selected Topics in Nanotechnology

23 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.

https://nanohub.org/resources/11041

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, Integrity …

https://nanohub.org/resources/10693

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

20 Apr 2010 | Workshops

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.

https://nanohub.org/resources/8878

Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction

12 Oct 2010 | Online Presentations | Contributor(s): Ashlie Martini

This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic …

https://nanohub.org/resources/9856

Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

14 Sep 2010 | Courses | Contributor(s): Umesh V. Waghmare

This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force …

https://nanohub.org/resources/9716

Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

09 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to …

https://nanohub.org/resources/9684