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  1. 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...

  2. Analyzing Tensile Strength and Fracture Behavior in MCC and Lactose Composite Tablets

    Presentation Materials | 27 Feb 2019 | Contributor(s): Melanie Hacopian, Marcial Gonzalez, Isabel Bojanini, Vidal Lopez, Jesse Lee Hoffman, Caroline Baker

    Tablets containing various compositions of MCC and Lactose at several relative densities were subjected to fracture and analyzed for tensile strength. Results showed that as the mass fraction of Lactose increased, tensile strength and fracture strength decreased. Analyzing the tensile strength...

  3. Gas Diffusion Coefficient in Metal Organic Frameworks

    Tools | 28 May 2019 | Contributor(s): Julian Chinonso Umeh, Thomas A Manz

    Calculates gas self diffusion coefficient in metal organic frameworks

  4. Citrine Tools for Materials Informatics

    Tools | 05 Dec 2019 | Contributor(s): Juan Carlos Verduzco Gastelum, Alejandro Strachan

    Jupyter notebooks for sequential learning in the context of materials design. Run your own models, explore various methods and adapt the notebooks to your needs.

  5. Building Molecules for Function: New Materials & Inks Will Be Needed If Additive Manufacturing Will Change Medicine

    Online Presentations | 27 Feb 2019 | Contributor(s): Matthew L. Becker

    This presentation will describe the use of several translationally relevant chemistries and post-printing functionalization strategies that are impacting the practice of medicine and how physicians are planning for future therapies that were not possible previously.

  6. Extracting Hidden Three-Dimensional Information from Your Fluorescence Microscope

    Online Presentations | 06 Mar 2019 | Contributor(s): Mikael Backlund

    Here I will focus on two studies that demonstrate this concept. First I will discuss the fundamental limits associated with determining the three-dimensional position of a fluorescent emitter, with insights provided by quantum parameter estimation theory. Second I will show how nitrogen-vacancy...

  7. Nanoscale Tensile Testing with Molecular Dynamics

    Teaching Materials | 21 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of single-crystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to: Observe how slip planes in single-crystal nanowires are formed and...

  8. Melting with Molecular Dynamics

    Teaching Materials | 21 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB to melt nickel samples and analyze the results in order to: Understand the process of melting at atomic scales Identify effects of surfaces and specimen size Describe differences...

  9. Martensitic Transformations with Molecular Dynamics

    Teaching Materials | 21 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of martensitic transformations and analyze the results in order to: Describe the atomistic process of martensitic, solid-solid phase transitions Compare different martensitic alloys,...

  10. Ductile and Brittle Failure in Metals with Molecular Dynamics

    Teaching Materials | 20 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will perform online molecular dynamics (MD) simulations of nanoscale cracks under uniaxial tension through nanoHUB. Simulations with varying temperature and crystal structure will provide information to: Distinguish the atomistic mechanisms of ductile and...

  11. Dislocation Structure and Propagation with Molecular Dynamics

    Teaching Materials | 20 Feb 2019 | Contributor(s): Sam Reeve, Alejandro Strachan

    In this computational lab you will learn about dislocations via online molecular dynamics (MD) simulations using nanoHUB. The simulations involve various types of dislocations in FCC and BCC crystals.

  12. Argon Quenching of Ni-based Alloy Cylindrical Bars

    Teaching Materials | 20 Mar 2019 | Contributor(s): Matthew John M. Krane

    Calculate radiation viewfactors and power transferred between various parts of an zirconia physical vapor deposition chamber.

  13. A Heat Transfer Calculation

    Teaching Materials | 20 Mar 2019 | Contributor(s): Adam Powell

    Outline the steps required to calculate the temperature at the interface between a stationary solid and a fluid flowing past it.

  14. LAMMPS driver tool for potential calibration

    Tools | 24 Feb 2019 | Contributor(s): Saaketh Desai, Alejandro Strachan

    Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.

  15. PhysiCell cancer-immune model

    Tools | 21 Feb 2019 | Contributor(s): Paul Macklin, Randy Heiland

    PhysiCell model of immune cells attacking a heterogeneous tumor

  16. Future of AI and Quantum Computing

    Online Presentations | 21 Feb 2019 | Contributor(s): Dario Gil

    This presentation will review how IBM’s superconducting qubit implementation and Qiskit software framework is enabling researchers, developers and industrial partners worldwide to explore this new technology.

  17. Organic Photonics and Electronics: The Endless Frontier

    Online Presentations | 21 Feb 2019 | Contributor(s): Bernard Kippelen

    In this talk, we will discuss how printable organic conjugated semiconducting molecules and polymers are creating new disruptive technologies that are impacting all industries. We will present recent advances in various solid-state device platforms including, organic light-emitting diodes...

  18. The Life and Death of Turbulence

    Online Presentations | 21 Feb 2019 | Contributor(s): Nigel Goldenfeld

    In this presentation, I propose that turbulence is most fruitfully regarded as a problem in non-equilibrium statistical mechanics, and will show that this perspective explains turbulent drag behavior measured over 80 years, and makes predictions that have been experimentally tested in 2D...

  19. MSEN 201 Introduction to Materials Science & Engineering

    Courses | 13 Feb 2019 | Contributor(s): Patrick J Shamberger

    Fundamental principles of materials science and engineering and their application toward complex engineering challenges; relationship between materials structure and structural and functional properties of engineered materials; property-performance relationships; principle classes of materials,...

  20. ECE 695FO Lecture 14: Quantum Networks

    Online Presentations | 12 Feb 2019 | Contributor(s): Peter Bermel

    Topics:Quantum networking fundamentalsQuantum repeatersQuantum teleportationQuantum computation