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Resources (41-60 of 197)

1. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

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   Online Presentations | 31 Jan 2008 | Contributor(s):: Oleg Prezhdo

   Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...

2. Energy and Nanoscience A More Perfect Union

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   Online Presentations | 27 Mar 2009 | Contributor(s):: Mark Ratner

   Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation, transportation, and storage. This overview will stress the nature of these problems, and offer a few...

3. Exploring Materials Properties with Nanomaterial Mechanics Explorer Structure Files

   Teaching Materials | 24 Mar 2016 | Contributor(s):: Tanya Faltens

   This document describes how to generate and download simulation output files from the Nanomaterial Mechanics Explorer on nanoHUB and view them locally using OVITO. This can be particularly useful for more advanced manipulations of the trajectory files, and for sharing files with others, such...

4. Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler

   Online Presentations | 14 Jul 2023 | Contributor(s):: Tongtong Shen

   In this talk, I will showcase how atomic-level simulations can lead to a more fundamental understanding of PAN crystal structures and guide you through an interactive Polymer Modeler powered by nanoHUB.

5. Focused Ion Beam Molecular Dynamics

   Tools | 24 Apr 2018 | Contributor(s):: Joshua Michael Stout, Sixian Jia

   3-D Molecular Dynamics Simulation of a Gallium FIB on Silicon

6. Fouling Mechanisms in Y-shaped Carbon Nanotubes

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   Online Presentations | 04 Apr 2007 | Contributor(s):: Jason Myers, SeongJun Heo, Susan Sinnott

   In the modern pharmaceutical and chemical industries, solutions of extremely high purity are needed. Current filtration methods are reaching the limits of their abilities, so new filters must be developed. One possible filter is a Y-shaped carbon nanotube (Y-tube). By changing the sizes of the...

7. Fundamentals of Phonon Transport Modeling L1: Introduction

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   Presentation Materials | 03 Jan 2017 | Contributor(s):: Alan McGaughey, Xiulin Ruan

   Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

8. Fundamentals of Phonon Transport Modeling L2: MD Simulation, Green Kubo, Direct Method

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   Presentation Materials | 03 Jan 2017 | Contributor(s):: Xiulin Ruan, Alan McGaughey

   Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.

9. FunUQ for MD

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   Tools | 24 Jun 2018 | Contributor(s):: Sam Reeve, Alejandro Strachan

   Functional uncertainty quantification for molecular dynamics

10. Gas Diffusion Coefficient in Metal Organic Frameworks

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    Tools | 22 Feb 2019 | Contributor(s):: Julian Chinonso Umeh, Thomas A Manz

    Calculates gas self diffusion coefficient in metal organic frameworks

11. Glass transition temperature notebook

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    Tools | 22 May 2017 | 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

12. Graphene Nanopore Drilling

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    Tools | 26 Feb 2018 | Contributor(s):: Jae Hyun Park, Darren K Adams, Narayan Aluru

    Drilling a nanopore in graphene by Si-nanoparticle bombardment

13. Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (1st offering)

    Online Presentations | 29 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan

    This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...

14. Hands-on Unsupervised Learning using Dimensionality Reduction via Matrix Decomposition (2nd offering)

    Online Presentations | 30 Apr 2020 | Contributor(s):: Michael N Sakano, Alejandro Strachan

    This tutorial introduces unsupervised machine learning algorithms through dimensionality reduction via matrix decomposition techniques in the context of chemical decomposition of reactive materials in a Jupyter notebook on nanoHUB.org. The tool used in this demonstration...

15. High Entropy Alloy Melting Point Calculation

    Tools | 05 Mar 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Calculate melting point of high entropy alloys through phase coexistence method

16. Homework assignment: learning about elastic constants via molecular dynamics simulations

    Teaching Materials | 11 Mar 2015 | Contributor(s):: Alejandro Strachan, David Ray Johnson

    In this homework assignment students will use molecular dynamics to compute the elastic constants of metals using an embedded atom model to describe atomic interactions. They will deform  a single crystal along different directions and obtain c11, c12 and c44 elastic constants from the...

17. ICMEd 2016 Molecular Dynamics (Mark Asta)

    Presentation Materials | 17 Jan 2017 | Contributor(s):: Mark Asta, ICMEd Summer School

18. Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

    Online Presentations | 11 Feb 2009 | Contributor(s):: Klaus Schulten

    Computational MicroscopeAll-atom molecular dynamics simulations have become increasingly popular as a toolto investigate protein function and dynamics. However, researchers are usuallyconcerned about the short time scales covered by simulations, the apparentimpossibility to model large and...

19. Illinois MatSE485/Phys466/CSE485 - Atomic-Scale Simulation

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    Courses | 27 Jan 2009 | Contributor(s):: David M. Ceperley

    THE OBJECTIVE is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science, physics, chemistry, and biology. THE EMPHASIS will be on connections between the simulation...

20. Illinois PHYS 466, Lecture 4: Molecular Dynamics

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    Online Presentations | 05 Feb 2009 | Contributor(s):: David M. Ceperley

    Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: Characteristics of simulations The Verlet Algorithm Higher Order Methods? Quote from Berendsen Long-term stability of Verlet...