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nanoHUB-U: From Atoms to Materials: Predictive Theory and Simulations
MSE 270: Atomistic Materials Science
EAFIT-Purdue: online simulations in engineering and science education
Atomistic View of Materials: Modeling & Simulation
Introduction to Uncertainty Quantification
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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...
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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.
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Purdue Workshop—Predictive materials modeling and simulations: nano- and micro-mechanics
This by-invitation-only workshop will focus on recent progress and current challenges in the area of experimentally validated, predictive modeling of mechanical properties of nano- or micro-engineered materials. Areas of interest include micro- and nano-electromechanical devices...
Learning Module: Atomic Picture of Plastic Deformation in Metals
The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive understanding of how materials work at molecular scales. Image to the right shows plastic deformation of...
Molecular dynamics simulations of materials
What is MD?
Molecular dynamics involves the numerical solution of the classical equations of motion (F=ma) for every single atom in material. The result is a very detailed description of the temporal evolution of the material: we obtain the position, velocity and force of every atom as a...
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 of electrons and nuclei (molecules and periodic solids) within Density Functional Theory, using...
Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of the origin of electronic bands in a material via hand-on exploration using online electronic structure...