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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...
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...