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CI Days, Clemson University, May 20, 2008. Adventures in Cyberinfrastructure: observations of an accidental tourist. Mark Lundstrom Network for Computational Nanotechnology Discovery Park, Purdue University West Lafayette, IN.
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Network for Computational Nanotechnology
Discovery Park, Purdue University
West Lafayette, IN
Gerhard Klimeck, Michael McLennan, George Adams, and Gerry McCartney (Purdue University)
Jim Bottum, Sebastien Goasguen, Krishna Madhavan, (Clemson University)
José A.B. Fortes (Univ. of Florida)
Nirav Kapadia (Unisys)
+ the Purdue University leadership and NSF program managers
“The purpose of computing is insight - not numbers.”
Nirav Kapadia, Purdue University
1991 - 2001
CN has a vision to pioneer the
development of nanotechnology from science to manufacturing through innovative theory, exploratory simulation, and novel cyberinfrastructure.
‘an infrastructure and research network’
to connect computational experts with experimentalist, educators, and students
to bridge disciplines and promote collaboration
to support CSE
to disseminate knowledge and services
to enable research and education
Advances in nanoscience and its transition to nanotechnology
Pervasive, critical, and effective use simulation in nanotechnology research and education
Advances in CSE
Creation of a major, electronic resource for nanotechnology
Dissemination of technology and best practices to other communities.
middleware system architecture
more than 80 tools online
more that 100 in development
facilitate the sharing of SW tools emerging from research
disseminate high-quality simulation codes
develop specialized tools for experimentalists and educators
promote the intelligent, critical use of simulation
“A free and open educational resource - for educators, students, and self-learners around the world.” All 1800 MIT courses are now online.
both equally 28%
graduate student: 55%
undergrad student: 18%
pre-college student: 1%
scientist / engineer: 13%
56 or older: 1%
GlobalHUB.org – Dan Hirleman, ME at Purdueglobal engineering educationonline since 12/17/2007
pharmaHUB.org – Rex Reklaitis, CE at Purduepharmaceutical product development and manufacturingonline since 12/11/2007
thermalHUB.org – Tim Fisher, ME at Purdueheat transferonline since 12/6/2007
IndianaCTSI.org – Anantha Shekhar, IUSchool of Medicine, Connie Weaver at Purdueaccelerating clinical and translational research in healthcareonline since 10/1/2007
nanohub.org – Mark Lundstrom, ECE at Purdue
the granddaddy of all hubs focused on nanotechnologyonline since 2002
For medium scale integration of carbon Nanonet transistors for flexible electronics, the contamination of metallic tubes makes making large circuits difficult.
photo of you
Develop fundamental understanding of percolative transport so that the threshold of percolation can be tuned for specific circuits.
Theory of asymmetric percolation in heterogenous system that allows development of ~100 transistors integrated circuits on flexible substrates.
Muhammad A. Alam
“The finite-size percolation model was used to calculate the ID-VG characteristics for NanoNET transistor with channel length of 2 um …”
IEEE EDLFeb. 2007Connection to NCN / nanoHUB
Atomic level structure of semiconductor heterostructures controls their electronic properties.
Molecular dynamics with interatomic potentials derived from first principles
Tight binding for electronic structure
Size can be used to control strain in nanoscale heterostructures
Simulations show that increasing the bar height or decreasing its width reduces transverse strain in Ge section
Bar width (W)
molecular structure and graphsNCN / nanoHUB.org
nanoMATERIALS simulation toolkit: general purpose MD simulations
nanoMATERIALS tutorial: https://www.nanohub.org/resources/2322
Lecture series on MD: https://www.nanohub.org/resources/3675
Materials Modeling and Simulation class (Fall 2008)
To mathematically simulate the motion of nanoscale Atomic Force Microscope probe tips scanning over organic and inorganic samples
Couple vibrating cantilever eigenmodes to realistic tip-sample interaction force models that include van der Waals, electrostatic, repulsive interactions. Use special integration routines to improve simulation speed and accurately integrate across high force gradients.
Resonance enhancement in liquids for improved material contrastArvind Raman
photo of you
Higher harmonics of tip motions in buffer solutions for the imaging of soft biological samples have been simulated. Some harmonics are enhanced due to the second eigenmode resonance. This is a generic phenomenon in liquids for soft cantilevers used for AFM imaging of biological samples.
Simulations predcted that if the images of these resonance enhanced harmonics were mapped across a sample, then significant improvement in contrast of material properties is obtained (proportional to local elasticity). Experiments validated the predictions.
X. Xu, J. Melcher, R. Reifenberger, A. Raman, “Resonance enhancement of cantilever higher harmonics in liquids: enhancing compositional contrast with gentle forces”, In preparation
A monthly journal devoted to scientific instruments, apparatus, and techniques
* J. Melcher, S. Hu, A. Raman, “VEDA – a web based virtual environment for dynamic Atomic Force Microscopy”, Invited article – Review of Scientific Instruments, June 2008..NCN/nanoHUB.org
Birck Nanotechnology Center, Purdue University
Courtesy HDR Architecture, Inc./Steve Hall Hedrich Blessing
New information architectures enable new approaches to publishing and
Accessing valuable data and programs… as services….. Thus, tools formerly accessible only to the specialist can be made available to all;…Such service-oriented approaches to science are already being applied successfully, in some cases at substantial scales….
6 MAY 2005 VOL 308 SCIENCE www.sciencemag.org