www.nanohub.org ncn 1 ci days, clemson university, may 20, 2008 mark lundstrom network for...
Post on 25-Dec-2015
213 Views
Preview:
TRANSCRIPT
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
1
CI Days, Clemson University, May 20, 2008
Mark LundstromNetwork for Computational Nanotechnology
Discovery Park, Purdue UniversityWest Lafayette, IN
Adventuresin
Cyberinfrastructure:
observations of an accidental tourist
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
3
nanoelectronic devices and materials
D SG
HfO2
10 nm SiO2
p++ Si
S
D
Al Gate
SWNTcarbon nanotube
electronics
NW/NT composites
CoFe (2.5)Ru (0.85)
Insulator CoFeB (3)
CoFeB (3)
MgO (0.85)
spin torque devicesnanowire PV
nanowire bio-sensors
molecular electronics
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
5
educators
experimentalists designers
students
computational science and engineering
algorithmsHPC
simulation/CAD
theoristsmodelers
CSE
‘closer to the solution’ ‘closer to the problem’
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
6
the nanoHUB story
Nirav Kapadia, Purdue University
1991 - 2001
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
8
running applications with PUNCH
1994
AT&Tgrant
2002
NCN
>7M hits (1994 - 2002)
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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”
www.nanoHUB.orgwww.nanoHUB.org
NCN 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.
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
14
Maxwell’sDaemon
Physical Machine
Virtual Machine
middleware system architecture
ContentDatabase
Rendering Farm
nanoHUB cluster
Violin
nanowire jobnanowire jobnanowire job101110110101010110011001
nanoVIS
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
15
online simulation
more than 80 tools online
more that 100 in development
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
16
nanoHUB tool page
user statistics
reviews and citations
getting started
how to cite
launch!
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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.
www.nanoHUB.orgwww.nanoHUB.org
NCN 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)
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
24
New Hubs Online
IndianaCTSI.org – Anantha Shekhar, IUSchool of Medicine, Connie Weaver at Purdueaccelerating clinical and translational research in healthcareonline since 10/1/2007
thermalHUB.org – Tim Fisher, ME at Purdueheat transferonline since 12/6/2007
pharmaHUB.org – Rex Reklaitis, CE at Purduepharmaceutical product development and manufacturingonline since 12/11/2007
GlobalHUB.org – Dan Hirleman, ME at Purdueglobal engineering educationonline since 12/17/2007
nanohub.org – Mark Lundstrom, ECE at Purduethe granddaddy of all hubs focused on nanotechnologyonline since 2002
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
26
Supriyo Datta
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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
29
Theory
Striping: cutting the tubes for on-off ratio
expt
WS
Qing Cao, et al., “Medium Scale Carbon Nanotube Thin Film IntegratedCircuits on Flexible Plastic Substrates,” to appear in Nature, 2008
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
30
IEEE EDL Feb. 2007
Connection to NCN / nanoHUB
“The finite-size percolation model was used to calculate the ID-VG characteristics for NanoNET transistor with channel length of 2 um …”
• promotes diffusion of knowledge• encourages collaboration• increases the impact of the work
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
32
Strain relaxation in Si/Ge/Si nanobars
Si
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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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/2322 Lecture series on MD: https://www.nanohub.org/resources/3675
Materials Modeling and Simulation class (Fall 2008)
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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. 2T0 T
Time
0
0
20
-20
2
-2
Slow Timescale
Fast Timescale
AFM Cantilever
Purple membrane (PM)
Mica substrate
(a)
Tip
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
Frequency0 10fd 20fd
(c)
50dB
2T
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
0 TTime
(b) 10nm2T0 T
Time
0
0
20
-20
2
-2
Slow Timescale
Fast Timescale
AFM Cantilever
Purple membrane (PM)
Mica substrate
(a)
Tip
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
Frequency0 10fd 20fd
(c)
50dB
2T
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
0 TTime
(b) 10nm2T0 T
Time
0
0
20
-20
2
-22T0 T
Time
0
0
20
-20
2
-2
Slow Timescale
Fast Timescale
AFM Cantilever
Purple membrane (PM)
Mica substrate
(a)
Tip
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
Frequency0 10fd 20fd
(c)
50dB
2T
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
0 TTime
(b) 10nm
2T0 TTime
0
0
20
-20
2
-2
Slow Timescale
Fast Timescale
AFM Cantilever
Purple membrane (PM)
Mica substrate
(a)
Tip
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
Frequency0 10fd 20fd
(c)
50dB
2T
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
0 TTime
(b) 10nm2T0 T
Time
0
0
20
-20
2
-2
Slow Timescale
Fast Timescale
AFM Cantilever
Purple membrane (PM)
Mica substrate
(a)
Tip
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
Frequency0 10fd 20fd
(c)
50dB
2T
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
0 TTime
(b) 10nm2T0 T
Time
0
0
20
-20
2
-22T0 T
Time
0
0
20
-20
2
-2
Slow Timescale
Fast Timescale
AFM Cantilever
Purple membrane (PM)
Mica substrate
(a)
Tip
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
Frequency0 10fd 20fd
(c)
50dB
2T
Tapping on mica, SP=94%Tapping on PM, SP=94%Just before tapping
0 TTime
(b) 10nm
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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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.
www.nanoHUB.orgwww.nanoHUB.org
NCN 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
38
shared research facilities
Birck Nanotechnology Center, Purdue University Courtesy HDR Architecture, Inc./Steve Hall Hedrich Blessing
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
39
“service-oriented science”
Distributed ComputingVIEWPOINT
Service-Oriented ScienceIan Foster
New information architectures enable new approaches to publishing andAccessing 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
www.nanoHUB.orgwww.nanoHUB.org
NCN 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)
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
41
NCN is a work in progress
science drivers
network leadershiptechnology 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
www.nanoHUB.orgwww.nanoHUB.org
NCN NCN
42
NCN in the future
HUBzero.org
NCNcenters, groups,
PI’s
universitiesother
networksother orgs
top related