
MSE 498 Lesson 14: MD
17 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 15: MD
17 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

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...

Zhao Li
http://nanohub.org/members/115622

Stephan Lloyd Watkins
http://nanohub.org/members/111453

Fernando Cruz
http://nanohub.org/members/111001

Luca Bergamasco
http://nanohub.org/members/108824

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 aminecured epoxies. We construct an analytical approximation (i.e. a surrogate or emulator) of the simulations, treating the input...

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
10 Feb 2014   Contributor(s):: Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...

rajesh prasanth
http://nanohub.org/members/89990

Molecular Dynamics Showcase
06 Jul 2013   Contributor(s):: Michael McLennan, ChenYu Li, john stone, Aleksei Aksimentiev, George A. Howlett
View interesting features of a molecular dynamics trajectory file

Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
ABINIT
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
http://nanohub.org/wiki/MaterialScienceSimulationTools

Vikram Kulkarni
Bachelor of Science: Carnegie Mellon University 2010.Master of Science: Rice University 2013.
http://nanohub.org/members/88100

[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...

Roberto Rivelino
I’m Roberto Rivelino, Associate Professor of Physics at Federal University of Bahia, Salvador, Bahia, Brazil. My research interests are in molecular and condensed matter physics. Currently, I...
http://nanohub.org/members/86640

Sam Reeve
My research focuses on molecular dynamics (MD) simulations and uncertainty quantification. I developed functional uncertainty quantification (FunUQ) for MD in order to quantify and understand...
http://nanohub.org/members/85981

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

Frederick R Phelan Jr.
http://nanohub.org/members/82987