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Introduction to Molecular Dynamics
11 Sep 2015 | Online Presentations | Contributor(s): Alejandro Strachan
Nanomaterial Mechanics Explorer
19 Aug 2015 | Tools | Contributor(s): Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Sam Reeve, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan
Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions
21 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.
Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"
27 Mar 2015 | Papers | Contributor(s): Alejandro Strachan, Jonathan Mark Dunn
In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical...
MSE 498 Lesson 10: MD
17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...
MSE 498 Lesson 11: MD
MSE 498 Lesson 12: MD
MSE 498 Lesson 13: MD
MSE 498 Lesson 14: MD
MSE 498 Lesson 15: MD
Crack Propagation Simulation
13 Mar 2015 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan
Simulate crack propagations through materials under applied loads.
Homework assignment: learning about elastic constants via molecular dynamics simulations
11 Mar 2015 | Teaching Materials | Contributor(s): Alejandro Strachan, David Ray Johnson
In this homework assignment students will use molecular dynamics to compute the elastic constants of metals using an embedded atom model to describe atomic interactions. They will deform a...
Melting via molecular dynamics simulations
10 Mar 2015 | Teaching Materials | Contributor(s): Alejandro Strachan
In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will build a supercell and heat it up to study its melting. You...
IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties
28 May 2014 | Online Presentations | Contributor(s): Paul N. Patrone
In this talk, I discuss ongoing research whose goal is to determine, via Bayesian inference, an ensemble of inputs that represents a class of commercially important amine-cured epoxies. We...
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...
Molecular Dynamics Showcase
14 Oct 2013 | Tools | Contributor(s): Michael McLennan, Chen-Yu Li, john stone, Aleksei Aksimentiev, George A. Howlett
View interesting features of a molecular dynamics trajectory file
[Illinois] Physics 550 Biomolecular Physics
05 Sep 2013 | Courses | Contributor(s): Klaus Schulten, Taekjip Ha
Physical concepts governing the structure and function of biological macromolecules; general properties, spatial structure, energy levels, dynamics and functions, and...
Crystalline Cellulose - Atomistic Toolkit
05 Aug 2013 | Tools | Contributor(s): Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri
Polymatic: A Simulated Polymerization Algorithm
26 Mar 2013 | Downloads | Contributor(s): Lauren Abbott, Coray Colina
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...
[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I
06 Feb 2013 | Online Presentations | Contributor(s): David M. Ceperley
Professor Ceperley received his BS in physics from the University of Michigan in 1971 and his Ph.D. in physics from Cornell University in 1976. After one year at the University of Paris and a...