Nanosciences

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Nanosciences
Data Management workshop

• Bill Shelton
• Michael OKeefe
• Derrick Mancini
• Bahram Parvin
• Rick Riedel
• Ian Anderson

March 16, 2004
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Scientific Scope and Vision for CNMSCenter
for Nanophase Materials Sciences

• A highly collaborative and multidisciplinary
  research center
• Co-located with the Spallation Neutron
  Source (SNS) and the Joint Institute for
  Neutron Sciences (JINS) on ORNLs new
  campus
• JINS Housing and dining facilities,
  auditorium, classrooms, for research visitors
  and students
• SNS Will provide access to unique neutron
  scattering capabilities for nanoscience
• CNMS Provides urgently needed capabilities
  for materials synthesis, nanofabrication, and
  modeling

The CNMS Concept Create scientific
synergies to accelerate discovery in nanoscale
science

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Understanding
The data chain
Data curation
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Understanding
The data chain
User
Data curation
Ownership?
Facility
Measurement
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• Data and Databases
• Metadata and Data Curation
• Data Visualization
• Remote Collaboration and Remote Access
• Automation and Intelligent Control
• Simulation (in silico experimentation)
• Distributed Computing (Grids)
• Synergy

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Motivation

• Management and computational requirements of
  nano-science data are complex
• Three dimensional structures represented at nano
  (shape level) and sub-nano (atomic level)
• Flexible topologies as a function of external
  stress and atomic interactions (temporal
  evolution)
• Presence of real data for validation and
  refinement of the model parameters
• Multi-resolution information from sub-nanometer
  to micro-meter, computed quantitative data, meta
  data
• Variable data formats

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Atomic image reconstruction from observational
data
Image of 7nm Au nanoparticle supported on carbon
substrate. Reconstructed to sub-nanometer
resolution from 20 electron microscope images.
Columns of atoms viewed end-on (white dots)
reveal the internal structure. The particle
exhibits 5-fold twinning, with one twin
disordered to take up strain (right).
160 Mbytes of image data per 2D reconstruction to
atomic resolution. 24 Gbytes per (future) 3D
reconstruction to atomic resolution.
Mike OKeefe, Bahram Parvin, Larry Allard,
Structural characterization of nanoparticles
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Atomic image simulation and comparison with
observational data
160 Mbytes of image data per reconstruction to
atomic (sub-nanometer) resolution
Atomic-resolution image of carbon atoms (white)
in diamond structure
Drag and drop capability for validation of
experimental image with simulated Virtual
Electron Microscope image
On-line image simulated from atomic model
available to operator at the microscope
Bahram Parvin, Mike OKeefe et al, Convergence
of simulation and observational data at atomic
resolution
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Shape evolution at nano-scale

• Macro-level shape representation as a function of
  stress (1.5 Gbytes/10-minute experiment)
• Automated tracking of nano-particles
• Managing images, quantified nano-particle shape
  representation, and time-varying stress data
• Kinetics of macro-level shape
• Comparison to simulated models

Below melting point
Above melting point
Computer-controlled tracking and shape
characterization of Pb nano-particle in aluminum
Bahram Parvin, Mike OKeefe et al, Automated
in-situ electron microscopy
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Issues on shape reconstruction and comparison at
nano-scale

• 3D Reconstruction from sparse views (1 - 2
  Gbytes/reconstruction)
• 3D Geometric representation and comparison
• Tracking computed geometries from macro to
  sub-nano-scale

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Challenges

• Tracking three dimensional shape evolution of the
  range from macro to nano-scale
• Developing object level multi-scale
  representation of shape features for querying and
  comparative analysis
• Migrating toward structure-function informatics
  instead of more low-level-representation data
  management...
• Rapid simulation tsimulation ltlt tmeasurement
• Intelligent Control
• Synergy

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?
A distributed approach?
Super computers
Data Acquisition System
50 TBytes/year/facility
Local users
raw data
High Speed Network
Remote users
Metadata
10 GBits/s
Remote storage
Supercomputers
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Impact?
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Funding!
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Oak Ridge on the NSF Teragrid