1. Computational Science Crosscut
NNI Interagency Workshop on Instrumentation and Metrology for Nanotechnology
January 2004
Reported by Ron Boisvert (NIST)

2. Computational Science
Enabling, crosscutting technologies
Theory
Applied mathematics, statistics
Computing, information technology
Goal: Understand role in nanoscale metrology and instrumentation

3. Crosscut breakout meets later today
Crosscut Plan
Participants attend other breakout sessions
Follow-up crosscut breakout collects needs, develops crosscutting goals for computational science
Crosscut breakout meets later today

4. Preliminary Report Very preliminary
What I’ve overheard in the hallways …
Thanks to
Nell Sedransk (NIST)
Peter Cummings (Vanderbilt)
Sharon Glotzer (Michigan)
Nanomechanics breakout

5. Design of measurement systems
Role of computational science
Understand underlying science
Characterize measurement environment
Automation in experiments
Supply virtual measurement when physical measurement impractical
Tools
Mathematical modeling
Computational simulation
Information technology

6. Dealing with results Role of computational science Tools
Understand uncertainty
Compensate for measurement effects
Extract information from data
Tools
Statistics, deconvolution
Image, signal analysis
Knowledge discovery, visualization
Data management

7. Needs We’ve Heard Expressed
Modeling and simulation coordinated with high precision measurements
models accurately represent experiments
three-dimensional, dynamic
multiscale (atomistic - meso-scale - continuum)
results available in near real time
easy-to-use computational tools, packages

8. Needs We’ve Heard Expressed
Management, exploitation of data from nanoscale measurement, simulation
Massive data sets result from
3D, dynamic simulations
high-throughput experiments
Data warehousing, communication
Standardized schemas, metadata
Intelligent retrieval; knowledge discovery
Visualization

9. Barriers Lack of interaction between theorists, experimentalists
Developing models: difficulty, time
Inadequate computational algorithms, horsepower
Dealing with interfaces between atomistic, meso-scale, continuum models
Size, complexity of data sets

10. Opportunities
Improved understanding of nanoscale processes necessary to support measurement, instrumentation
Acceleration of progress resulting from
Interdisciplinary collaboration
Close interaction of theory, experiment
Improvement of measurement platforms from integration of modeling capabilities

11. Crosscut Breakout Session
Today, 11: :30
Lecture room F (downstairs)
We have room for more participants
Help us formulate grand challenges