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Glass transition temperature notebook
0.0 out of 5 stars
23 May 2017 | Tools | Contributor(s): Benjamin P Haley, Lorena Alzate-Vargas
Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook
Vacancy Formation Energy with MD
08 May 2017 | Tools | Contributor(s): Sam Reeve
Calculate vacancy formation energy with molecular dynamics and various atomic interaction models
PREPRINT: Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers
23 Mar 2017 | Papers | Contributor(s): Alejandro Strachan, Saaketh Desai
Development of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed...
Introduction to Molecular Dynamics Showcase
13 Feb 2017 | Downloads | Contributor(s): Chen-Yu Li, Karl Steven Decker (editor), Aleksei Aksimentiev
In this tutorial, we will demonstrate how to use the MD showcase builder tool to create a showcase. We will start from the simplest example – creating a showcase from a PDB file –...
Fundamentals of Phonon Transport Modeling L1: Introduction
04 Jan 2017 | Presentation Materials | Contributor(s): Alan McGaughey, Xiulin Ruan
Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.
Fundamentals of Phonon Transport Modeling L2: MD Simulation, Green Kubo, Direct Method
04 Jan 2017 | Presentation Materials | Contributor(s): Xiulin Ruan, Alan McGaughey
LAMMPS structure generator
07 Nov 2016 | Tools | Contributor(s): Benjamin P Haley
Convert a molecular structure file to a LAMMPS data file with force field parameters
PMMA structure generated using Polymer Modeler
30 Oct 2016 |
Posted by Lorena Alzate-Vargas
28 Oct 2016 | Tools | Contributor(s): Benjamin P Haley, Dan Karls, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor
Query the OpenKIM repository for names of interatomic Models for simulating selected materials
Cu nanowire tensile tests - Multiple orientations
24 Oct 2016 |
Posted by Sam Reeve
Coarse Graining of Crystalline Cellulose
24 Oct 2016 | Tools | Contributor(s): Kuo Tian, Mehdi Shishehbor, Pablo Daniel Zavattieri
Bio-inspired Crystalline Nano-Cellulose coarse graining toolkit
Feb 25 2016
nanoBIO node Webinar Series (Nanosystems Functionalization Modeling and Simulation)
Polymer Synthesis and Characterization in the Cloud: a nanoHUB Classroom Experience
22 Jan 2016 | Online Presentations | Contributor(s): Coray Colina
In this talk, I’ll share the experience of teaching a junior undergraduate computational course in materials science and engineering, with over 70 participants. Both molecular and continuum...
MD simulations of shock loading
29 Dec 2015 | Tools | Contributor(s): edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan
Use MD simulation to study shocks in various materials including metals and energetics
Molecular Exploration Tool
10 Dec 2015 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.