Adventures in Cyberinfrastructure: observations of an accidental tourist

1. CI Days, Clemson University, May 20, 2008 AdventuresinCyberinfrastructure:observations of an accidental tourist Mark Lundstrom Network for Computational Nanotechnology Discovery Park, Purdue University West Lafayette, IN

2. Gerhard Klimeck, Michael McLennan, George Adams, and Gerry McCartney (Purdue University) some special people 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. molecular electronics Al Gate HfO2 S D 10 nm SiO2 p++ Si carbon nanotube electronics SWNT NW/NT composites Insulator CoFeB (3) MgO (0.85) CoFeB (3) Ru (0.85) CoFe (2.5) nanowire PV spin torque devices nanowire bio-sensors nanoelectronic devices and materials D S G

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

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

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

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

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

10. NCN Mission 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 Norfolk NCN UTEP Berkeley NU UIUC Purdue “cyberinfrastructure”

11. NCN Outcomes 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. Norfolk NCN UTEP Berkeley NU UIUC Purdue

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

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. Physical Machine Virtual Machine middleware system architecture Maxwell’s Daemon ContentDatabase 0101 1011 1001 nanowire job nanowire job nanowire job nanoHUB cluster Rendering Farm Violin nanoVIS

15. online simulation more than 80 tools online more that 100 in development

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

17. NCN’s software strategy 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

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

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

21. usage

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

23. 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 HUBzero.org

24. New Hubs Online 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

25. impact

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

27. M. Ashraf Alam Problem: For medium scale integration of carbon Nanonet transistors for flexible electronics, the contamination of metallic tubes makes making large circuits difficult. photo of you Approach: Develop fundamental understanding of percolative transport so that the threshold of percolation can be tuned for specific circuits. Results: Theory of asymmetric percolation in heterogenous system that allows development of ~100 transistors integrated circuits on flexible substrates. Muhammad A. Alam

28. Effect of metallic CNTs

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

30. “The finite-size percolation model was used to calculate the ID-VG characteristics for NanoNET transistor with channel length of 2 um …” IEEE EDLFeb. 2007 Connection to NCN / nanoHUB • promotes diffusion of knowledge • encourages collaboration • increases the impact of the work

31. Network for Computational Nanotechnology Problem: Atomic level structure of semiconductor heterostructures controls their electronic properties. Approach: Molecular dynamics with interatomic potentials derived from first principles Tight binding for electronic structure Alejandro Strachan Results: Size can be used to control strain in nanoscale heterostructures

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

33. Interactive output: molecular structure and graphs NCN / nanoHUB.org nanoMATERIALS simulation toolkit: general purpose MD simulations Input parameters 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)

34. 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 photo of you Arvind Raman

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

36. Review of Scientific Instrumentation A monthly journal devoted to scientific instruments, apparatus, and techniques June, 2008 * 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 • 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. 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. shared research facilities Birck Nanotechnology Center, Purdue University Courtesy HDR Architecture, Inc./Steve Hall  Hedrich Blessing

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. lessons learned • 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) NCN

41. NCN is a work in progress 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 science drivers

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

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