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

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

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

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

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

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

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

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

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

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

Crosscut Breakout Session Today, 11:00 - 14:30 Lecture room F (downstairs) We have room for more participants Help us formulate grand challenges