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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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Adventures in cyberinfrastructure observations of an accidental tourist

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


Some special people

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


Nanoelectronic devices and materials

molecular electronics McCartney (Purdue University)

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


Why i compute
why I compute McCartney (Purdue University)

“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


Computational science and engineering

experimentalists McCartney (Purdue University)

designers

simulation/

CAD

theorists

modelers

algorithms

HPC

students

educators

computational science and engineering

CSE

‘closer to the solution’

‘closer to the problem’


The nanohub story

the nanoHUB story McCartney (Purdue University)

Nirav Kapadia, Purdue University

1991 - 2001


Punch 1994 2005

PUNCH v.4 McCartney (Purdue University)

middleware

gridware

Software applications

-Unix

-text-based / forms-based

-graphical interface

Compute servers

-Unix workstations

-parallel computers

-global condor pool

2000

PUNCH (1994-2005)


Running applications with punch

1994 McCartney (Purdue University)

2002

AT&T

grant

NCN

running applications with PUNCH

>7M hits (1994 - 2002)


Network for computational nanotechnology
Network for Computational Nanotechnology McCartney (Purdue University)

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’


Ncn mission
NCN Mission McCartney (Purdue University)

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”


Ncn outcomes
NCN Outcomes McCartney (Purdue University)

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


Rappture rapid application infrastructure

Scientist McCartney (Purdue University)

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


The rappture approach
The Rappture approach McCartney (Purdue University)

  • 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


Physical Machine McCartney (Purdue University)

Virtual Machine

middleware system architecture

Maxwell’s

Daemon

ContentDatabase

0101

1011

1001

nanowire job

nanowire job

nanowire job

nanoHUB cluster

Rendering Farm

Violin

nanoVIS


Online simulation
online simulation McCartney (Purdue University)

more than 80 tools online

more that 100 in development


Nanohub tool page

user statistics McCartney (Purdue University)

reviews and citations

getting started

how to cite

nanoHUB tool page

launch!


Ncn s software strategy
NCN’s software strategy McCartney (Purdue University)

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


More than simulation

tutorials and seminars McCartney (Purdue University)

learning modules

research seminars

online courses

more than simulation

+ online meetings, Q and A, reviews, SW development tools, statistics, etc.…


Mit opencourseware
MIT McCartney (Purdue University)OpenCourseWare

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


Nanohub usage

>65,000 users/year McCartney (Purdue University)

www.nanoHUB.org

nanoHUB usage


Usage

usage McCartney (Purdue University)


Users

use nanoHUB for McCartney (Purdue University)

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)


Hubzero org

  • Linux/Apache/MySQL/PHP McCartney (Purdue University)

  • 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


New hubs online
New Hubs Online McCartney (Purdue University)

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


Impact

impact McCartney (Purdue University)


Supriyo datta

Concepts in Quantum Transport McCartney (Purdue University)

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


M ashraf alam
M. Ashraf Alam McCartney (Purdue University)

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


Effect of metallic cnts
Effect of metallic CNTs McCartney (Purdue University)


Striping cutting the tubes for on off ratio

expt McCartney (Purdue University)

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


Connection to ncn nanohub

“The McCartney (Purdue University)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


Network for computational nanotechnology1
Network for Computational Nanotechnology McCartney (Purdue University)

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


Strain relaxation in si ge si nanobars
Strain relaxation in Si/Ge/Si nanobars McCartney (Purdue University)

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


Ncn nanohub org

Interactive output: McCartney (Purdue University)

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)


Arvind raman

Problem: McCartney (Purdue University)

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


Resonance enhancement of harmonics in liquids
Resonance enhancement of harmonics in liquids McCartney (Purdue University)

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


Ncn nanohub org1

Review of Scientific Instrumentation McCartney (Purdue University)

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.


Cyberinfrastructure

cyberinfrastructure McCartney (Purdue University)

“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


Shared research facilities
shared research facilities McCartney (Purdue University)

Birck Nanotechnology Center, Purdue University

Courtesy HDR Architecture, Inc./Steve Hall  Hedrich Blessing


Service oriented science
“service-oriented science” McCartney (Purdue University)

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


Lessons learned
lessons learned McCartney (Purdue University)

  • 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


Ncn is a work in progress
NCN is a work in progress McCartney (Purdue University)

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


Ncn in the future

NCN McCartney (Purdue University)

centers, groups, PI’s

HUBzero.org

other networks

other orgs

universities

NCN in the future


Cyberinfrastructure1

cyberinfrastructure McCartney (Purdue University)

“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


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