
Atomistic Material Science
03 Nov 2011   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 approximations underlying the simulations and interpretation of their results.

Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
07 Apr 2015   Contributor(s):: Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.

Can numerical “experiments” INSPIRE physical experiments?
20 Dec 2007   Contributor(s):: Supriyo Datta
This presentation was one of 13 presentations in the oneday forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

Cancer Care Engineering
31 Jan 2011   Contributor(s):: Joseph Pekny

Capacitive Deionization Cell Cycling, Low Current
02 Oct 2017   Contributor(s):: Xia Shang
The video shows parts of the simulation results in a change/discharge cycle for a conventional capacitive deionization cell. The model incorporates the following electrochemical process: electrosorption of electrical double layer, leakage current due to faradic reactions, immobile...

Carbon nanotube bandstructure
22 Apr 2010   Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck
Carbon nanotubes are allotropes of carbon with a cylindrical nanostructure, and can be categorized into singlewalled nanotubes (SWNT) and multiwalled nanotubes (MWNT). These cylindrical carbon molecules have novel properties that make them potentially useful in many nanotechnology applications,...

Challenges and Strategies for High End Computing
20 Dec 2007   Contributor(s):: Katherine A. Yelick
This presentation was one of 13 presentations in the oneday forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

CNDO/INDO
09 Oct 2007   Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.

Coarse Graining of Crystalline Cellulose
29 Jul 2016   Contributor(s):: Kuo Tian, Mehdi Shishehbor, Pablo Daniel Zavattieri
Bioinspired Crystalline NanoCellulose coarse graining toolkit

Computational Mathematics: Role, Impact, Challenges
20 Dec 2007   Contributor(s):: Juan C. Meza
This presentation was one of 13 presentations in the oneday forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

Computational Modeling: Experience from my Bell Lab Days
19 Dec 2007   Contributor(s):: Muhammad A. Alam
This presentation was one of 13 presentations in the oneday forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008   Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

Computational Nanoscience, Lecture 7: Monte Carlo Simulation Part I
15 Feb 2008   Contributor(s):: Jeffrey C Grossman, Elif Ertekin
The purpose of this lecture is to introduce Monte Carlo methods as a form of stochastic simulation. Some introductory examples of Monte Carlo methods are given, and a basic introduction to relevant concepts in statistical mechanics is presented. Students will be introduced to the Metropolis...

Computer in Science Engineering: featuring nanoHUB.org
22 Apr 2010 
The current issue of Computing in Science and Engineering focuses on cyberenabled nanotechnology, and nanoHUB.org is featured extensively throughout.

Crystal Viewer 2.0
12 Nov 2013   Contributor(s):: Kevin Margatan
nanoHUB is an online compilation of tools for simulations. Equipped with 3D simulations and a capability to solve very complex calculations, nanoHUB provides its users worldwide with various tools to help them finish their assignments. One of the tools available is called a Crystal Viewer Tool,...

Cyber Infrastructure Days at Purdue University
31 Jan 2011 
Purdue CI Days 2010 showcases technologies to enhance research, teaching and research funding. The program focus is on how just about any faculty member, research staffer, or graduate student can benefit from these technologies.

Don't Try These in the Real World
18 Jun 2012   Contributor(s):: Lee W. Schruben
Simulation models provide virtually unlimited power; or rather, they provide unlimited virtual power. If you can think of something, you can simulate it. Experimenting in a simulated world, you can change anything, in any way, at any time  even change time itself. Simulators are gods, ruling in...

DSMC 0D Equilibrium
24 Jul 2013   Contributor(s):: Austin Iglesias Saragih, Devon Parkos, Alina Alexeenko
This tool uses DSMC to simulate dilute gas in approach to equilibrium (0Dimensional)

DSMC 1D Planar Couette Flow
25 Jul 2013   Contributor(s):: Austin Iglesias Saragih, Devon Parkos, Alina Alexeenko
This tool uses DSMC to simulate dilute gas in a planar couette flow (1Dimensional)

ECE 595E Lecture 10: Solving Quantum Wavefunctions
31 Jan 2013   Contributor(s):: Peter Bermel
Outline:Recap from MondaySchrodinger’s equationInfinite & Finite Quantum WellsKronigPenney modelNumerical solutions:Real spaceFourier space