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Presentation Materials (1-19 of 19)

1. Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory

   Presentation Materials | 24 Sep 2020 | Contributor(s):: Alejandro Strachan

   his hands-on tutorial will introduce participants to modern tools to manage, organize, and visualize data as well as machine learning techniques to extract information from it. ...

2. Structural Analysis for Molecular Dynamics Trajectories

   Presentation Materials | 03 Mar 2019 | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

   This tool reads in LAMMPS trajectories and performs the following analysis: Radial Distribution Function (RDF), X-Ray Diffraction (XRD), Vibrational Density of States, and  (More to Come!). By default the tool requires trajectory files to be input by the user however there are some...

3. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

   Presentation Materials | 06 Dec 2018 | Contributor(s):: Gyuchul Park, Alejandro Strachan

   Displacement cascade in molybdenum was conducted by using Molecular Dynamics (MD) Simulation method. LAMMPS tool was used to run the simulation at nanoHUB. Three primary questions were answered from the simulation:1. The number of displaced atoms/interstitials with respect to time when the...

4. Combustion in Nanobubbles (generated from water electrolysis)

   Presentation Materials | 27 Aug 2018 | Contributor(s):: Shourya Jain, Li Qiao

   A long-pursued goal, which is also a grand challenge, in nanoscience and nanotechnology is to create nanoscale devices, machines and motors that can do useful work. However, loyal to the scaling law, combustion would be impossible at nanoscale be- cause the heat loss would profoundly dominate...

5. Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?

   Presentation Materials | 14 Aug 2017 | Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan

   Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...

6. Molecular Dynamics (Mark Asta)

   Presentation Materials | 17 Jan 2017

7. Fundamentals of Phonon Transport Modeling L1: Introduction

   Presentation Materials | 04 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

   Presentation Materials | 04 Jan 2017 | Contributor(s):: Xiulin Ruan, Alan McGaughey

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

9. Designing meaningful MD simulations: The lithiation of Silicon

   Presentation Materials | 25 Mar 2014 | Contributor(s):: Maria C Rincon, hojin kim, David Guzman, Alejandro Strachan

10. Lecture 10: Non Equilibrium MD

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Calculating transport coefficientShear flowPerturbation methods

11. Lecture 9: Dynamic Properties

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Time correlation functionsEinstein relationsGreen-Kubo relations

12. Lecture 8: Static Properties

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Thermodynamic propertiesEntropic propertiesStatic structure

13. Lecture 7: Initialization and Equilibrium

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Initial positionsInitial velocitiesEvaluating equilibrium

14. Lecture 6: Neighbor Lists

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Saving simulation timeVerlet listsCell lists

15. Lecture 5: Boundary Conditions

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

16. Lecture 4: Temperature Control

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Velocity scalingHeat bath/reservoirStochastic methods

17. Lecture 3: Integration Algorithms

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:General guidelinesVerlet algorithmPredictor-corrector methods

18. Lecture 2: Potential Energy Functions

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntra-molecular interactions (bond, angle, torsion)

19. Lecture 1: Basic Concepts

    Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini

    Topics:What is MDNewton’s lawBasic concepts and terminology