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Cap interaction between 2 nanotubes facing each other
Closed | Responses: 1
Is it possible to use nanomaterials simulation tool kit to compute the potential energy minima between the two capped nanotube facing each other?
Atomistic Material Science
03 Nov 2011 | Courses | 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...
Crystalline Cellulose - Atomistic Toolkit
0.0 out of 5 stars
05 Aug 2013 | Tools | Contributor(s): Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri
Designing meaningful MD simulations: The lithiation of Silicon
25 Mar 2014 | Presentation Materials | Contributor(s): Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan
Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten
All-atom molecular dynamics simulations have become increasingly popular as a tool
to investigate protein function and dynamics. However, researchers are...
Mahesh R Neupane
Marco Marín Suárez
MSE 597G An Introduction to Molecular Dynamics
4.5 out of 5 stars
13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan
The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify...
MSE 597G: An Introduction to Molecular Dynamics
13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan
Multiscale Methods to Simulate and Predict Membrane Organization: atomistic molecular dynamics to mean field Langevin dynamics
11 Aug 2008 | Online Presentations | Contributor(s): Larry H. Scott, Omar N Sobh
There is considerable interest in the lateral organization of biological membranes. While membrane proteins obviously influence on the localized properties of membranes, the lipids themselves also...
Feb 25 2016
nanoBIO node Webinar Series (Nanosystems Functionalization Modeling and Simulation)
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
Ripples and Warping of Graphene: A Theoretical Study
08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare
We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked...
Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples
24 Nov 2015 | Teaching Materials | Contributor(s): Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A Diefes-Dux
This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomic-level processes that are responsible...
Tensile Testing of Nanoscale and Macroscale Metal Samples
25 Mar 2015 | Teaching Materials | Contributor(s): Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A Diefes-Dux
This document is a sophomore materials science and engineering tensile testing laboratory handout (Fall 2014) that introduces students to the atomic-level processes that are responsible for...
Tutorial 1: Atomistic Material Science - ab initio simulations of materials
03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.
It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and...
Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials
This lecture introduces the concept of molecular dynamics
(MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.