1. www.nanoHUB.org NCN 1 CI Days, Clemson University, May 20, 2008 Mark Lundstrom Network for Computational Nanotechnology Discovery Park, Purdue University West Lafayette, IN Adventures in Cyberinfrastructure: observations of an accidental tourist

2. www.nanoHUB.org NCN 2 some special people 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

3. www.nanoHUB.org NCN 3 nanoelectronic devices and materials DS G HfO 2 10 nm SiO 2 p ++ Si S D Al Gate SWNT carbon nanotube electronics NW/NT composites CoFe (2.5) Ru (0.85) Insulator CoFeB (3) MgO (0.85) spin torque devices nanowire PV nanowire bio-sensors molecular electronics

4. www.nanoHUB.org NCN 4 why I compute “The purpose of computing is insight - not numbers.” -Richard Hamming to develop understanding to interpret experiments to explore new devices to set the stage for more serious simulations

5. www.nanoHUB.org NCN 5 educators experimentalists designers students computational science and engineering algorithms HPC simulation/ CAD theorists modelers CSE ‘closer to the solution’‘closer to the problem’

6. www.nanoHUB.org NCN 6 the nanoHUB story Nirav Kapadia, Purdue University 1991 - 2001

7. www.nanoHUB.org NCN 7 PUNCH (1994-2005) PUNCH v.4 middleware gridware Software applications -Unix -text-based / forms-based -graphical interface Compute servers -Unix workstations -parallel computers -global condor pool 2000

8. www.nanoHUB.org NCN 8 running applications with PUNCH 1994 AT&T grant 2002 NCN >7M hits (1994 - 2002)

9. www.nanoHUB.org NCN 9 Network for Computational Nanotechnology NCN UIUC NU UTEP Norfolk State Purdue Berkeley CN has a vision to pioneer the development of nanotechnology from science to manufacturing through innovative theory, exploratory simulation, and novel cyberinfrastructure. N ‘an infrastructure and research network’ www.ncn.purdue.edu

10. www.nanoHUB.org NCN 10 NCN Mission NCN UIUC NU UTEP Norfolk Purdue Berkeley 1)to connect computational experts with experimentalist, educators, and students 2)to bridge disciplines and promote collaboration 3)to support CSE 4)to disseminate knowledge and services 5)to enable research and education “cyberinfrastructure”

11. www.nanoHUB.org NCN 11 NCN Outcomes NCN UIUC NU UTEP Norfolk Purdue Berkeley 1)Advances in nanoscience and its transition to nanotechnology 2)Pervasive, critical, and effective use simulation in nanotechnology research and education 3)Advances in CSE 4)Creation of a major, electronic resource for nanotechnology 5)Dissemination of technology and best practices to other communities.

12. www.nanoHUB.org NCN 12 Rappture = Rapid Application Infrastructure Scientist Created by NCN in Nov 2004 Works with your favorite programming language Open source Online at http://rappture.org Rappture = Simulation Code

13. www.nanoHUB.org NCN 13 The Rappture approach standardizes interfaces improves usability and speeds program debugging complete record of each simulation a strategy to develop high quality software quickly and longer term, to assemble ambitious workflows

14. www.nanoHUB.org NCN 14 Maxwell’s Daemon Physical Machine Virtual Machine middleware system architecture Content Database Rendering Farm nanoHUB cluster Violin nanowire job 1011 0101 1001 nanoVIS

15. www.nanoHUB.org NCN 15 online simulation more than 80 tools online more that 100 in development

16. www.nanoHUB.org NCN 16 nanoHUB tool page user statistics reviews and citations getting started how to cite launch!

17. www.nanoHUB.org NCN 17 NCN’s software strategy 1)facilitate the sharing of SW tools emerging from research 2)disseminate high-quality simulation codes 3)develop specialized tools for experimentalists and educators 4)promote the intelligent, critical use of simulation

18. www.nanoHUB.org NCN 18 more than simulation tutorials and seminars research seminars learning modules + online meetings, Q and A, reviews, SW development tools, statistics, etc.… online courses

19. www.nanoHUB.org NCN 19 MIT OpenCourseWare “A free and open educational resource - for educators, students, and self-learners around the world.” All 1800 MIT courses are now online.

20. www.nanoHUB.org NCN 20 nanoHUB usage www.nanoHUB.org >65,000 users/year

21. www.nanoHUB.org NCN 21 usage

22. www.nanoHUB.org NCN 22 users position graduate student:55% undergrad student:18% pre-college student: 1% scientist / engineer:13% faculty:13% (April 2006) age 18-25:61% 26-35:29% 36-45: 7% 46-55: 2% 56 or older: 1% (March 2006) use nanoHUB for research:33% education:38% both equally 28% other: 1% (November 2006) technical interests nanoelectronics: 46% NEMS/nanofluidics: 9% nanomedicine 11% nanomaterials: 16% nanophotonics: 8% (April 2006)

23. www.nanoHUB.org NCN 23 HUBzero.org Linux/Apache/MySQL/PHP LDAP authentication Joomla Content Mgmt Hub website components -tool development framework -web publishing systems -statistics collection / analysis -online meetings -topic pages -recommendation engine -Questions and Answers -incentive system -citations and DOO Maxwell’s Daemon Rappture Toolkit

24. www.nanoHUB.org NCN 24 New Hubs Online IndianaCTSI.orgIndianaCTSI.org – Anantha Shekhar, IU School of Medicine, Connie Weaver at Purdue accelerating clinical and translational research in healthcare online since 10/1/2007 thermalHUB.orgthermalHUB.org – Tim Fisher, ME at Purdue heat transfer online since 12/6/2007 pharmaHUB.orgpharmaHUB.org – Rex Reklaitis, CE at Purdue pharmaceutical product development and manufacturing online since 12/11/2007 GlobalHUB.orgGlobalHUB.org – Dan Hirleman, ME at Purdue global engineering education online since 12/17/2007 nanohub.orgnanohub.org – Mark Lundstrom, ECE at Purdue the granddaddy of all hubs focused on nanotechnology online since 2002

25. www.nanoHUB.org NCN 25 impact

26. www.nanoHUB.org NCN 26 Supriyo Datta Concepts in Quantum Transport From Atom to Transistor Fundamentals of Nanoelectronics Electronics from the Bottom Up 9,999 nanoHUB users last year ‘datta’ is the most popular search term on the nanoHUB

27. www.nanoHUB.org NCN 27 M. Ashraf Alam photo of you Problem: Approach: Results: For medium scale integration of carbon Nanonet transistors for flexible electronics, the contamination of metallic tubes makes making large circuits difficult. 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

28. www.nanoHUB.org NCN 28 Effect of metallic CNTs

29. www.nanoHUB.org NCN 29 Theory Striping: cutting the tubes for on-off ratio expt Qing Cao, et al., “Medium Scale Carbon Nanotube Thin Film Integrated Circuits on Flexible Plastic Substrates,” to appear in Nature, 2008

30. www.nanoHUB.org NCN 30 IEEE EDL Feb. 2007 Connection to NCN / nanoHUB “The finite-size percolation model was used to calculate the I D -V G characteristics for NanoNET transistor with channel length of 2 um …” promotes diffusion of knowledge encourages collaboration increases the impact of the work

31. www.nanoHUB.org NCN 31 Network for Computational Nanotechnology Problem: Approach: Results: 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 Alejandro Strachan

32. www.nanoHUB.org NCN 32 Strain relaxation in Si/Ge/Si nanobars Si Ge Bar width (W) height Simulations show that increasing the bar height or decreasing its width reduces transverse strain in Ge section Atomistic prediction in good agreement with experiments Theory can be used to optimize material in silico before fabrication

33. www.nanoHUB.org NCN 33 NCN / nanoHUB.org nanoMATERIALS simulation toolkit: general purpose MD simulations Input parameters Interactive output: molecular structure and graphs nanoMATERIALS tutorial: https://www.nanohub.org/resources/2322https://www.nanohub.org/resources/2322 Lecture series on MD: https://www.nanohub.org/resources/3675https://www.nanohub.org/resources/3675 Materials Modeling and Simulation class (Fall 2008)

34. www.nanoHUB.org NCN 34 Arvind Raman photo of you Problem: To mathematically simulate the motion of nanoscale Atomic Force Microscope probe tips scanning over organic and inorganic samples Approach: 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. Results: Resonance enhancement in liquids for improved material contrast Arvind Raman

35. www.nanoHUB.org NCN 35 Resonance enhancement of harmonics in liquids 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. Harmonic number X. Xu, J. Melcher, R. Reifenberger, A. Raman, “Resonance enhancement of cantilever higher harmonics in liquids: enhancing compositional contrast with gentle forces”, In preparation

36. www.nanoHUB.org NCN 36 * 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.. Review of Scientific Instrumentation A monthly journal devoted to scientific instruments, apparatus, and techniques June, 2008 NCN/nanoHUB.org Increasing interest in CI to deliver virtual instruments Collaboration with DOE Molecular Foundry to include realistic noise sources into the current (deterministic) models in VEDA In addition to scientists and students worldwide, VEDA is being used by major US AFM/nano-instrumentation companies such as Veeco, Agilent, and Asylum for both training and research.

37. www.nanoHUB.org NCN 37 cyberinfrastructure “The conduct of science and engineering is changing and evolving. This is due, in large part, to the expansion of networked cyberinfrastructure.” NSF Strategic Plan 2006-2011

38. www.nanoHUB.org NCN 38 shared research facilities Birck Nanotechnology Center, Purdue University Courtesy HDR Architecture, Inc./Steve Hall  Hedrich Blessing

39. www.nanoHUB.org NCN 39 “service-oriented science” Distributed Computing VIEWPOINT Service-Oriented Science Ian Foster 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

40. www.nanoHUB.org NCN 40 lessons learned NCN it takes a dedicated core team with a vision and something special to share need people who are ‘close to the problem’ and ‘close to the solution’ people need to be doing the right things must be willing to adapt and evolve IT and SW development is expensive (so is assessment)

41. www.nanoHUB.org NCN 41 NCN is a work in progress science drivers network leadership technology development and support refine and expand the SW collection move from a ‘resource’ to a ‘community’ continue to enhance the infrastructure expand coverage of nanotechnology grow the user base strengthen CSE engagement develop a sustainability model NCN

42. www.nanoHUB.org NCN 42 NCN in the future HUBzero.org NCN centers, groups, PI’s universities other networks other orgs

43. www.nanoHUB.org NCN 43 cyberinfrastructure “The conduct of science and engineering is changing and evolving. This is due, in large part, to the expansion of networked cyberinfrastructure.” NSF Strategic Plan 2006-2011