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

The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success would have tremendous impact on several …

https://nanohub.org/resources/15919

[Illinois] 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] 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/11983

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/11975

Temperature Accelerated Dynamics

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

Simulate temperature accelerated dynamics

https://nanohub.org/resources/11206

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