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Resources (61-80 of 197)

1. Multiscale Modelling of Nanoparticle Suspensions

   Online Presentations | 12 Jun 2017 | Contributor(s):: Pietro Asinari

   In the present work a multiscale modelling approach is implemented to relate the nanoscale phenomena to the macroscopic bulk properties of nano-suspensions. Specifically, Molecular Dynamics (MD) simulations and Brownian Dynamics (BD) are synergistically integrated to understand the mechanisms...

2. Glass transition temperature notebook

   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

3. Vacancy Formation Energy with MD

   Tools | 03 May 2017 | Contributor(s):: Sam Reeve, Alejandro Strachan

   Calculate vacancy formation energy with molecular dynamics and various atomic interaction models

4. PREPRINT: Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers

   Papers | 23 Mar 2017 | Contributor(s):: Alejandro Strachan, Saaketh Desai

   PREPRINTDevelopment 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...

5. Introduction to Molecular Dynamics Showcase

   Downloads | 10 Feb 2017 | Contributor(s):: Chen-Yu Li, Karl Steven Decker (editor), Aleksei Aksimentiev

   In this tutorial, we will demonstrate how to use the MD showcase builder tool to create a showcase. We will start from the simplest example – creating a showcase from a PDB file – and move on to more complicated examples. We will also cover how to add a description, change...

6. ICMEd 2016 Molecular Dynamics (Mark Asta)

   Presentation Materials | 13 Jan 2017 | Contributor(s):: Mark Asta, ICMEd Summer School

7. Fundamentals of Phonon Transport Modeling L1: Introduction

   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

   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. LAMMPS structure generator

   Tools | 01 Nov 2016 | Contributor(s):: Benjamin P Haley

   Convert a molecular structure file to a LAMMPS data file with force field parameters

10. OpenKIM Explorer

    Tools | 09 Jun 2015 | Contributor(s):: Dan Karls, Benjamin P Haley, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor

    Run interatomic potentials from the OpenKIM Repository in LAMMPS

11. Coarse Graining of Crystalline Cellulose

    Tools | 29 Jul 2016 | Contributor(s):: Kuo Tian, Mehdi Shishehbor, Pablo Daniel Zavattieri

    Bio-inspired Crystalline Nano-Cellulose coarse graining toolkit

12. 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...

13. LegoGen

    Tools | 05 Feb 2016 | Contributor(s):: Scott Michael Louis Slone, Chris Maffeo, AbderRahman N Sobh, Aleksei Aksimentiev

    Tool workflow for building DNA Brick structures automatically.

14. Polymer Synthesis and Characterization in the Cloud: a nanoHUB Classroom Experience

    Online Presentations | 31 Aug 2015 | Contributor(s):: Coray Colina

    In this talk, I’ll share the experience of teaching a junior undergraduate computational course in materials science and engineering, with over 70 participants. Both molecular and continuum methods were studied and applied to relevant materials problems. Students were able to build and...

15. MD simulations of shock loading

    Tools | 11 Jun 2015 | Contributor(s):: edwin alberto antillon, Mitchell Anthony Wood, Mathew Joseph Cherukara, Alejandro Strachan

    Use MD simulation to study shocks in various materials including metals and energetics

16. Molecular Exploration Tool

    Tools | 01 Aug 2014 | Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

    The tool can display the molecule structures and run Lammps simulations.

17. Tensile Testing Laboratory: Nanoscale and Macroscale Metal Samples

    Teaching Materials | 24 Nov 2015 | Contributor(s):: Aisling Coughlan, Kendra A. Erk, David Ray Johnson, Tanya Faltens, Alejandro Strachan, Heidi A Diefes-Dux

    This document is an updated (Fall 2015) sophomore materials science and engineering tensile testing laboratory handout that introduces students to the atomic-level processes that are responsible for plastic deformation. By performing standard tensile tests on a ductile metal in conjunction with...

18. Molecular Dynamics Showcase Builder

    Tools | 09 Nov 2015 | Contributor(s):: Michael McLennan, Nicholas K Kisseberth, George A. Howlett, Jim Slopsema, Aleksei Aksimentiev, Chen-Yu Li

    Tool to create showcases for the Molecular Dynamics Showcase viewer.

19. Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.

    Online Presentations | 03 Nov 2015 | Contributor(s):: Paul Saxe

    I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past 30 years or so. While we are all caught up in the present, it is important to remember and realize...

20. Introduction to Molecular Dynamics

    Online Presentations | 27 Aug 2015 | Contributor(s):: Alejandro Strachan