
MSE 582 Lecture 3: Lenses, Apertures and Resolution
20 Sep 2017  Online Presentations

Understanding the Role of Fabrication Method on Metal Alloys Used in Nuclear Power Plants
07 Aug 2017  Online Presentations
Current nuclear reactor components consist of forged or casted Ironbased or Nickelbased alloys. Both these fabrication techniques present challenges in longterm performance and structural integrity. A possible alternative investigated in this research includes Powder Metallurgy (PM)...

Multiscale Modelling of Nanoparticle Suspensions
12 Jun 2017  Online Presentations
In the present work a multiscale modelling approach is implemented to relate the nanoscale phenomena to the macroscopic bulk properties of nanosuspensions. Specifically, Molecular Dynamics (MD) simulations and Brownian Dynamics (BD) are synergistically integrated to understand the mechanisms...

Can we save lives with thermodynamics? Nanoengineering and Thermofluids for the WaterFoodEnergy Nexus
27 Apr 2017  Online Presentations
Climate change, degrading water resources, and economic and population growth are increasing the need for new science and technologies at the WaterEnergyFood Nexus. In enabling new and improved technologies to tackle these issues, new nanomaterials designed with systemslevel thermodynamics is...

Learning Module: Microcantilevers
09 Feb 2017  Teaching Materials
This learning module introduces you to the microcantilever, its applications in micro and nanotechnologies, its use in sensor arrays, and how it works in both static and dynamic modes of operation. There is a pre and posttest, four (4) informational units (PKs), and two (2)...

2016 Summer School for Integrated Computational Materials Education
17 Jan 2017  Workshops

Piezo Nanomaterials and Green Energy
19 Oct 2016  Online Presentations
This presentation will introduce the fundamental principle of nanogenerator and its potential applications.

High Accuracy Atomic Force Microscope with SelfOptimizing Scan Control
19 Sep 2016  Online Presentations
Atomic force microscope (AFM) is a very useful instrument in characterizing nanoscale features, However, the original AFM design, based on piezotube scanner, had slow response and nonorthogonal behavior, inadequate to address the metrology needs of industrial applications: accuracy,...

Nanotechnology and the NAE Grand Challenge Make Solar Energy Economical
20 Jun 2016  Teaching Materials
This group of materials is designed to provide a framework to teach students in an introductory engineering course basic nanotechnology concepts. The materials use the NAE grand challenge “Make Solar Energy Economical” to underpin the need and potential for nanotechnology to address...

MD simulations of shock loading
29 Nov 0001  Tools
Use MD simulation to study shocks in various materials including metals and energetics

Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"
29 Nov 0001  Papers
In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Kenghua Lin, and Alejandro Strachan Physical Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB....

Reproducing DFT calculations of Al2O3/GaAs interface structure and Fermi level pinning
29 Nov 0001  Presentation Materials
The goal of this resource is to demonstrate how to reproduce the results of the following research paper using the nanoMATERIALS SeqQuest DFT simulation tool on nanoHUB. In addition to reproducing the paper's results, users can run variations of the simulation to explore the...

Crack Propagation Simulation
29 Nov 0001  Tools
Simulate crack propagations through materials under applied loads.

Crack Propagation Simulation
29 Nov 0001  Tools
Simulate crack propagations through materials under applied loads.

Homework assignment: learning about elastic constants via molecular dynamics simulations
29 Nov 0001  Teaching Materials
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
29 Nov 0001  Teaching Materials
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...

OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
29 Nov 0001  Teaching Materials
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...

OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
29 Nov 0001  Teaching Materials
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...

OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
29 Nov 0001  Teaching Materials
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond...

FranckCondon Overlap Integrals
29 Nov 0001  Downloads
FranckCondon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].