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LAMMPS Data-File Generator
0.0 out of 5 stars
01 Aug 2017 | Tools | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan
High Throughput DFT Calculation Resources
16 Jun 2017 | Tools | Contributor(s): Austin Jacob Zadoks, Karthik Guda Vishnu, Sam Reeve, David M Guzman, Alejandro Strachan
Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations
15 Aug 2017 | Online Presentations | Contributor(s): Gustavo Javier, David M Guzman, Austin Jacob Zadoks, Alejandro Strachan
We present the Optimized Workflow for Electronic and Thermoelectric Properties (OWETP) python notebook, which uses Density Functional Theory (DFT) as implemented in the Quantum Espresso code for electronic properties of materials. The OWETP python notebook also enables connecting to the Materials Project database, and the nanoHUB tool Landauer Transport Properties (LanTraP) for thermoelectric calculations.
Structure-Force Field Generator for Molecular Dynamics Simulations
07 Aug 2017 | Online Presentations | Contributor(s): Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan
Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and resources required. Other methods, such as molecular dynamics, allow the simplification of calculations by defining energy terms to describe multiple atom interactions without compromising accuracy...
07 Jul 2017 | Tools | Contributor(s): Alejandro Strachan
Computational Hydrogen Notebook
09 May 2017 | Tools | Contributor(s): Martin Hunt, Alejandro Strachan
Vacancy Formation Energy with MD
03 May 2017 | Tools | Contributor(s): Sam Reeve, Alejandro Strachan
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 a molecular model that combines kinetic Monte Carlo (KMC) and molecular dynamics (MD) techniques to predict the microstructure evolution during the carbonization process of carbon fiber manufacturing. The model accurately predicts the cross-sectional microstructure of carbon fibers, predicting features such as...
09 Jun 2015 | Tools | Contributor(s): Benjamin P Haley, Dan Karls, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor
Uncertainty Quantification in Materials Modeling: Topics on Uncertainty Quantification
21 Mar 2016 | Workshops | Contributor(s): Alejandro Strachan
This is the seminar portion of the NCN and NEEDS 2015 Summer School consisting of presentations related to uncertainty quantification.
Predictive Simulations of Materials and Devices with Quantified Uncertainties
11 Feb 2016 | Online Presentations | Contributor(s): Alejandro Strachan
Department of Chemistry
nanoHUB: Cloud Scientific Computing in Materials Education and Research
22 Jan 2016 | Online Presentations | Contributor(s): Alejandro Strachan
nanoHUB’s cyber-infrastructure empowers simulation tool developers to make their codes universally accessible and useful via cloud computing and empowers users who can run hundreds of tools using a web-browser or tablet, free of charge, and without the need to download or install any software nor to provide compute cycles.
MD simulations of shock loading
11 Jun 2015 | Tools | Contributor(s): edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan
Molecular Exploration Tool
01 Aug 2014 | Tools | Contributor(s): Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
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 for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with molecular dynamics (MD) simulations, the goal is to help students understand the relationship between macroscopic plastic behavior and the underlying atomic-level mechanisms that involve dislocation...
Multi-Scale Quantum Simulations of Conductive Bridging RAM
02 Nov 2015 | Online Presentations | Contributor(s): Michael Povolotskyi, nicolas onofrio, David M Guzman, Alejandro Strachan, Gerhard Klimeck
IWCE 2015 presentation.
Introduction to Molecular Dynamics
11 Sep 2015 | Online Presentations | Contributor(s): Alejandro Strachan
ab initio simulations with ORCA
28 Jul 2015 | Tools | Contributor(s): nicolas onofrio, Alejandro Strachan
Nanomaterial Mechanics Explorer
5.0 out of 5 stars
30 Jun 2015 | Tools | Contributor(s): Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Sam Reeve, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan
DFT Material Properties Simulator
21 Jul 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
21 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.
Atomistic Simulations of Materials Chemistry: From Nanoelectronics to Energetics
07 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan
Presentation slides with embedded videos are available for download. Please see the Support Docs tab.
Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"
27 Mar 2015 | Papers | Contributor(s): Alejandro Strachan, Jonathan Mark Dunn
In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB. Here is the paper abstract. We compute the thermal conductivity of superlattice (SL) thin films and nanowires for various SL periods and total specimen lengths using nonequilibrium molecular...
Reproducing results from "PUQ: a code for non-intrusive uncertainty propagation in computer simulations"
27 Mar 2015 | Papers | Contributor(s): Martin Hunt, Marisol Koslowski, Alejandro Strachan
In this document we use the nanoPLASTICITY in nanoHUB to reproduce results of the paper "PUQ: a code for non-intrusive uncertainty propagation in computer simulations" to be published in Computer Physics Communications. The paper abstract follows. We present a software package for the non-intrusive propagation of uncertainties in input parameters though computer simulation codes or mathematical models and associated analysis; we demonstrate its use to drive micromechanical...