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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,...
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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...
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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...
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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.
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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...
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Nanoparticle Assembly Lab
Tools | 28 Jan 2019 | Contributor(s):: Nicholas Brunk, JCS Kadupitiya, Masaki Uchida, Douglas, Trevor, Vikram Jadhao
Simulate assembly of nanoparticles into aggregates in physiological conditions.
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Calculating heat of fusion of polyethylene using Polymer Modeler
Teaching Materials | 28 Jan 2019 | Contributor(s):: Lorena Alzate-Vargas, Benjamin P Haley, Alejandro Strachan
The main objective of this Learning Module is to determine the heat of fusion of a polytheylene sample using molecular dynamics.
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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...
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FunUQ for MD
Tools | 22 Oct 2018 | Contributor(s):: Sam Reeve, Alejandro Strachan
Functional uncertainty quantification for molecular dynamics
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Graphene Nanopore Drilling
Tools | 27 Sep 2018 | Contributor(s):: Jae Hyun Park, Darren K Adams, Narayan Aluru
Drilling a nanopore in graphene by Si-nanoparticle bombardment
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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...
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LAMMPS Structure Analysis Toolkit
Tools | 01 Aug 2018 | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan
Perform structural analysis on trajectories in LAMMPS dump format
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Nanosphere Electrostatics Lab
Tools | 22 May 2018 | Contributor(s):: JCS Kadupitiya, Nicholas Brunk, Sohile Ali, Fox, Geoffrey C., Vikram Jadhao
The Nanosphere Electrostatics Lab empowers users to simulate the self-assembly of ions near a spherically shaped nanoparticle, and extract the effective electrostatic properties.
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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
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Ions in Nanoconfinement
Tools | 22 Dec 2017 | Contributor(s):: Kadupitige Kadupitiya, Nasim Anousheh, Suresh Marru, Fox, Geoffrey C., Vikram Jadhao
The Ions in Nanoconfinement app empowers users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.
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LAMMPS Data-File Generator
Tools | 01 Aug 2017 | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan
The LAMMPS Data-File Generator generates LAMMPS data files to perform molecular dynamics simulations in LAMMPS using Dreiding or PCFF force field energy terms
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Atomistic Polymer Workflow Notebook
Tools | 19 Oct 2017 | Contributor(s):: Benjamin P Haley
Run PolymerModeler and nuSIMM tools to create atomistic polymer systems
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THERMAL CNT
Tools | 23 May 2017 | Contributor(s):: Luca Bergamasco, Matteo Fasano, Eliodoro Chiavazzo, Pietro Asinari, Annalisa Cardellini, Matteo Morciano
Compute thermal conductivity of single-walled carbon nano-tubes via NEMD method
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Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?
Presentation Materials | 26 Jul 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...
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Structure-Force Field Generator for Molecular Dynamics Simulations
Online Presentations | 01 Aug 2017 | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan
Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and...