
1D Chain Dispersions
01 Sep 2011   Contributor(s):: Nicholas Roberts, Greg Walker
1D Chain of atoms, bases and layers to produce phonon dispersion

2010 NCN@Purdue Summer School: Electronics from the Bottom Up
20 Apr 2010 
Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.

2d Ideal Gas Molecular Dynamics
01 Sep 2011   Contributor(s):: Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions

how to compute the potential relief of DWNT
Closed  Responses: 0
which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation.
https://nanohub.org/answers/question/671

In the context of molecular dynamics, when does classical mechanics breakdown?
Closed  Responses: 0
In the context of molecular dynamics, when does classical mechanics breakdown?
I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...
https://nanohub.org/answers/question/726

Additional Tutorials on Selected Topics in Nanotechnology
23 Mar 2011   Contributor(s):: Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja
Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

Addressing Molecular Dynamics Timescale Issues to Study Atomicscale Friction
12 Oct 2010   Contributor(s):: Ashlie Martini
This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic simulations are run parallel in time to extend their total duration. The ParRep method is based on...

AhmedAmine Homman
https://nanohub.org/members/82074

Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?
26 Jul 2017   Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan
Noncovalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...

Asif iqbal bhatti
https://nanohub.org/members/74065

Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations
18 Dec 2009   Contributor(s):: Alejandro Strachan
The main goal of this learning module is to introduce students to the atomiclevel processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive understanding of how materials work at molecular scales. The module consists of: i) Two introductory...

Atomic Picture of Plastic Deformation in Metals: Lab Assignment Handout
19 Jan 2010   Contributor(s):: Alejandro Strachan
In this lab students will perform online molecular dynamics (MD) simulations of metallic nanowires deformed uniaxially and analyze the results...

Atomic Picture of Plastic Deformation in Metals: Overview Lecture
18 Dec 2009   Contributor(s):: Alejandro Strachan
The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics:mechanical response of macroscopic polycrystalline metals during tensile tests molecular dynamics simulations of materialsmechanical...

Atomic Picture of Plastic Deformation in Metals: Prelab Lecture
18 Dec 2009   Contributor(s):: Alejandro Strachan
This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the nanoMaterials Simulation Toolkit.This lecture is part of the learning module Atomic Picture of Plastic...

Atomic StickSlip
09 Nov 2009   Contributor(s):: Ashlie Martini, Jianguo Wu
Molecular dynamics simulation of atomic stickslip friction

Atomistic Material Science
25 Aug 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 Modeling of the Mechanical Properties of Nanostructured Materials
16 Apr 2007   Contributor(s):: SeongJun Heo, Susan Sinnott
The mechanical properties of carbon nanotubes are studied by using classical molecular dynamics simulations. Especially, the effects of filling, temperature, and functionalization on CNT's tensional and twisting properties are considered in this study.

Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.
03 Nov 2015   Contributor(s):: Paul Saxe
I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past 30 years or so. While we are all caught up in the present, it is important to remember and realize...

Atomistic Polymer Workflow Notebook
19 Oct 2017   Contributor(s):: Benjamin P Haley
Run PolymerModeler and nuSIMM tools to create atomistic polymer systems

Ben Szajewski
https://nanohub.org/members/69376