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Introduction to Molecular Dynamics
11 Sep 2015 | | Contributor(s):: Alejandro Strachan
Nanomaterial Mechanics Explorer
30 Jun 2015 | | Contributor(s):: Sam Reeve, Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan
Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions
06 Apr 2015 | | 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 | | 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 Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB....
MSE 498 Lesson 10: MD
16 Mar 2015 | | 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 (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...
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
06 Aug 2014 | | 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
17 Feb 2015 | | 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 single crystal along different directions and obtain c11, c12 and c44 elastic constants from the...
Melting via molecular dynamics simulations
10 Mar 2015 | | 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 can visualize the atomic configuration as the temperature is increased and after melting. From the...
IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties
10 Feb 2014 | | 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 construct an analytical approximation (i.e. a surrogate or emulator) of the simulations, treating the input...
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
10 Feb 2014 | | 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 example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...
Molecular Dynamics Showcase
06 Jul 2013 | | 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
03 Sep 2013 | | 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 relation to other complex physical systems such as glasses; recent research in biomolecular physics; physical...
Crystalline Cellulose - Atomistic Toolkit
17 Jul 2013 | | Contributor(s):: Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri
Crystalline Cellulose - Atomistic Toolkit
Polymatic: A Simulated Polymerization Algorithm
13 Mar 2013 | | 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 based on a number of defined bonding criteria. It works in conjunction with a simulation package to...
[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I
03 Feb 2013 | | Contributor(s):: David M. Ceperley