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Atomistic Polymer Workflow Notebook

19 Oct 2017 | Contributor(s): Benjamin P Haley

Run PolymerModeler and nuSIMM tools to create atomistic polymer systems

Driver Generator

14 Sep 2017 | Contributor(s): Benjamin P Haley

Create a Rappture driver file for a specified tool with specified inputs

LAMMPS Data-File Generator

01 Aug 2017 | Tools | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan

This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.

Glass transition temperature notebook

22 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

LAMMPS structure generator

01 Nov 2016 | Tools | Contributor(s): Benjamin P Haley

Convert a molecular structure file to a LAMMPS data file with force field parameters

OpenKIM Explorer

09 Jun 2015 | 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

Gaussian process regression in 1D

26 Nov 2014 | Tools | Contributor(s): Ilias Bilionis, Alejandro Strachan, Benjamin P Haley, Martin Hunt, Rohit Kaushal Tripathy, Sam Reeve

Use Gaussian processes to represent x-y data

Continuous casting of weld filler wire

23 Oct 2014 | Tools | Contributor(s): Kyle Fezi, Martin Hunt, Matthew John M. Krane, Benjamin P Haley, Alejandro Strachan

The steady state solidification of continuous casting of weld filler wire is predicted using a 1D finite volume method.

Crack Propagation Simulation

06 Aug 2014 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan

Simulate crack propagations through materials under applied loads.

IMOD online

09 Jun 2014 | Tools | Contributor(s): Mingxuan Lu, Chang Wan Han, Benjamin P Haley, Volkan Ortalan

Online IMOD tool for electron tomography

LAMMPS

27 Mar 2014 | Tools | Contributor(s): Benjamin P Haley

Run LAMMPS by uploading a data file and command script.

Bayesian Calibration

18 Feb 2014 | Tools | Contributor(s): Martin Hunt, Benjamin P Haley, Jan Ebinger, Alejandro Strachan

Given a model, input data for some paramaters and output data, calibrate unknown input parameters

Periodic Potential Lab Worked Examples

09 Apr 2011 | Teaching Materials | Contributor(s): SungGeun Kim, Abhijeet Paul, Gerhard Klimeck, Lynn Zentner, Benjamin P Haley

Worked Examples for Periodic Potential Lab

DFT calculations with Quantum ESPRESSO

07 Jul 2010 | Tools | Contributor(s): Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley

DFT calculations of molecules and solids

Polymer Modeler

28 Jun 2010 | Tools | Contributor(s): Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan

Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties

Band Structure Lab: First-Time User Guide

15 Jun 2009 | Teaching Materials | Contributor(s): Abhijeet Paul, Benjamin P Haley, Gerhard Klimeck

This document provides useful information about Band Structure Lab. First-time users will find basic ideas about the physics behind the tool such as band formation, the Hamiltonian description, and other aspects. Additionally, we provide explanations of the input settings and the results of the...

BJT Lab: First-Time User Guide

15 Jun 2009 | Teaching Materials | Contributor(s): Saumitra Raj Mehrotra, Benjamin P Haley

This first-time user guide provides introductory material to BJT on nanoHUB. It includes a tour of the Rappture interface, which notes key inputs and typical outputs, and an introduction to the workings of NPN and PNP type BJT. We discuss the default simulation (what happens if you don't change...

Drift Diffusion Lab: First-Time User Guide

13 Jun 2009 | Teaching Materials | Contributor(s): Saumitra Raj Mehrotra, Benjamin P Haley

This first-time user guide provides introductory material to Drift Diffusion Lab on nanoHUB. It includes a tour of the Rappture interface, which notes key inputs and typical outputs. It also provides an introduction to concepts of drift and diffusion in a semiconductor. We discuss the default...

PN Junction Lab: First-Time User Guide

13 Jun 2009 | Teaching Materials | Contributor(s): Saumitra Raj Mehrotra, Benjamin P Haley

This first-time user guide provides introductory material to PN Junction Lab on nanoHUB. The introduction to PN junctions is followed by a tour of the Rappture interface, which notes key inputs and typical outputs. We discuss the default simulation (what happens if you don't change any inputs,...

MOSFet: First-Time User Guide

13 Jun 2009 | Teaching Materials | Contributor(s): Saumitra Raj Mehrotra, Benjamin P Haley

This first-time user guide provides introductory material to MOSFet on nanoHUB. The introduction to MOSFETs and SOI-MOSFETs is followed by a tour of the Rappture interface, which notes key inputs and typical outputs. We discuss the default simulation (what happens if you don't change any inputs,...

ABINIT: First-Time User Guide

09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley

This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

Periodic Potential Lab: First-Time User Guide

05 Jun 2009 | Teaching Materials | Contributor(s): Abhijeet Paul, Benjamin P Haley, Gerhard Klimeck, SungGeun Kim, Lynn Zentner

This document provides guidance to first-time users of the Periodic Potential Lab tool. It offers basic information about solutions to the Schröedinger Equation in case of periodic potential in 1 dimension (1D). This document also contains suggested exercises to help users run the tool and...

Quantum Dot Lab Demonstration: Pyramidal Qdots

03 Jun 2009 | Animations | Contributor(s): Gerhard Klimeck, Benjamin P Haley

This video shows the simulation and analysis of a pyramid-shaped quantum dot using Quantum Dot Lab. Several powerful analytic features of this tool are demonstrated.

PN Junction Lab Demonstration: Asymmetric PN Junctions

03 Jun 2009 | Animations | Contributor(s): Gerhard Klimeck, Benjamin P Haley

This video shows the simulation and analysis of a several PN junctions using PN Junction Lab, which is powered by PADRE. Several powerful analytic features of this tool are demonstrated.

Periodic Potential Lab Demonstration: Standard Kroenig-Penney Model

03 Jun 2009 | Animations | Contributor(s): Gerhard Klimeck, Benjamin P Haley

This video shows the simulation of a 1D square well using the Periodic Potential Lab. The calculated output includes plots of the allowed energybands, a table of the band edges and band gaps, plots of reduced and expanded dispersion relations, and plots comparing the dispersion relations to...