Materials Science on nanoHUB Tanya Faltens and Alejandro Strachan, Purdue University nanoHUB is:
The Materials Science Community on nanoHUB provides:
• An open-‐access cyberinfrastructure, built around high performance compute clusters
• Undergraduate-‐ and Graduate-‐Level Materials Science Courses
• A versa0le pla<orm for delivering computa0onal resources
• Research-‐Grade Simula0on tools with fully-‐interac0ve graphical user interfaces
• A publica0on outlet for simula0on tools that are now indexed by Thomson Reuters' Web
• Simula0ons across a wide range of 0me-‐ and length-‐scales
of Science. Start here: h=ps://nanohub.org/resources/new
• Simula0on-‐Powered Learning Ac0vi0es
• A resource providing thousands of educa0onal materials, such as seminars and courses • An online venue for communi0es to collaborate around common interests • Supported by the U.S. Na0onal Science Founda0on
Go to www.nanohub.org
ns ps
Gibbs: Symbolic Calcula0on of Materials Thermodynamics
Macroscale NanoMaterial Mechanics Explorer
life0me
µs
Go to www.nanohub.org/groups/materials LAMMPS
T i m e
s
• Access to other members of the community
Virtual Kine0cs of Materials
nanoPlas0city
Polymer Modeler
OOF2: Finite Element Analysis of Microstructures
Quantum Espresso
Spinodal Decomposi0on 3D
Mesoscale Molecular Dynamics and Atomic Scale
Uncertainty QuanGficaGon (UQ)
Electronic Structure
fs nm
µm
mm
L e n g t h
Automa0c UQ is now available for all "Rappture"-‐ built nanoHUB simula0on tools, and is currently implemented in several MSE simula0on tools, including the NanoMaterial Mechanics Explorer hVps:// nanohub.org/tools/nanomatmech and the NanoPlas0city Lab hVps://nanohub.org/tools/nanoplas0city. For simula0ons with one-‐ or two-‐dimensional outputs, the simula0on Inputs can be entered as Probability Distribu0ons. A Sparse Smolyak grid is used to run selected input values and create a response surface constructed from orthogonal polynomials. Monte Carlo sampling of the response surface yields a distribu0on func0on for the simula0on output.
NCN is funded by the Na0onal Science Founda0on Network for Computa0onal Nanotechnology Cyberpla<orm Award EEC-‐1227110