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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 | | 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.
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
Designing meaningful MD simulations: The lithiation of Silicon
25 Mar 2014 | | Contributor(s):: Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan
Dibya Prakash Rai
Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope
09 Feb 2009 | | Contributor(s):: Klaus Schulten
Computational MicroscopeAll-atom molecular dynamics simulations have become increasingly popular as a toolto investigate protein function and dynamics. However, researchers are usuallyconcerned about the short time scales covered by simulations, the apparentimpossibility to model large and...
Mahesh R Neupane
Marco Marín Suárez
MSE 597G An Introduction to Molecular Dynamics
out of 5 stars
13 Nov 2008 | | 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 with a few applications applications. The series also includes a tutorial on the nanoMATERIALS...
MSE 597G: An Introduction to Molecular Dynamics
MUKTI RANJAN MOHAPATRA
Multiscale Methods to Simulate and Predict Membrane Organization: atomistic molecular dynamics to mean field Langevin dynamics
08 Aug 2008 | | 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 can self-organize within the bilayer. Computational models can complement the growing body of...
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
19 May 2010 | | 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 with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...
Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples
24 Nov 2015 | | 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 for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...
Tensile Testing of Nanoscale and Macroscale Metal Samples
25 Mar 2015 | | 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 plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...