Distributed Cyberinfrastructure Supporting the Chemical Sciences and Engineering

Challenges for the Chemical Sciences in the 21st Century

Workshop on Information & CommunicationsNational Academy of Sciences

Washington, DCOctober 31, 2002

Dr. Larry Smarr

Director, California Institute for Telecommunications and Information Technologies

Professor, Dept. of Computer Science and Engineering

Jacobs School of Engineering, UCSD

California Has Initiated Four New Institutes for Science and Innovation

UCSBUCLA

California NanoSystems Institute

UCSF UCB

California Institute for Bioengineering, Biotechnology,

and Quantitative Biomedical Research

UCI

UCSD

California Institute for Telecommunications and Information Technology

Center for Information Technology Research

in the Interest of Society

UCSC

UCDUCM

www.ucop.edu/california-institutes

Non-Traditional Chemical Engineering Challenge I—a Single Eukaryotic Cell

• Organelles– 4 Million Ribosomes– 30,000 Proteasomes– Dozens of Mitochondria

• Macromolecules– 5 Billion Proteins

– 5,000 to 10,000 different species

– 1 meter of DNA with Several Billion bases

– 60 Million tRNAs– 700,000 mRNAs

• Chemical Pathways– Vast numbers– Tightly coupled

• Is a Virtual Cell Possible?

www.people.virginia.edu/~rjh9u/cell1.html

Non-Traditional Chemical Engineering Challenge II—Star Formation Regions

Eagle NebulaM16

J. Hester, P. Scowen, NASA Hubble ST

One LightYear

The First Stars Born Kill the Later Ones

NIH is Creating a Federated RepositoryBiomedical Informatics Research Network

National Partnership for Advanced Computational Infrastructure

Part of the UCSD CRBS Center for Research on Biological Structure

NIH Plans to Expand BIRN to Other Organs and Many Laboratories

NSF’s EarthScopeRollout Over 14 Years Starting

With Existing Broadband Stations

Distributed Data Grid Supporting International Particle Physics Experiments

Source: Harvey Newman, Caltech

Similar Needs for Many Other e-Science Community Resources

ATLAS

Sloan Digital Sky Survey

LHC

ALMA

Why the Grid is the Future—Eliminating Bandwidth as a Barrier to Science

Scientific American, January 2001

fc *

(WDM)

Parallelism Has Come to Optical Networking

Source: Steve Wallach, Chiaro Networks

“Lambdas”

Science Drivers for a Radical New Architecture—The OptIPuter

Neuro & Earth Sciences, Chemical Engineering– Each Data Object is 3D and Gigabytes

– Data in Distributed Federated Repository

– Want to Interactively Analyze and Visualize

– Need Multiple Disciplinary Specialists

• Science Requirements for Dedicated Link– Computing Requirements PC Clusters

– Communications Dedicated Lambdas

– Data Large Lambda Attached Storage

– Visualization Collaborative Volume AlgorithmsGoal:

Punch a Hole Through the Internet Between Researcher’s Lab and Remote Data!

switch switch

switchswitch

• Cluster – Disk

• Disk – Disk

• Viz – Disk

• DB – Cluster

• Cluster – Cluster

Medical Imaging and Microscopy

Chemistry, Engineering, Arts

San Diego Supercomputer Center

Scripps Institution of Oceanography

Oracle

DB

S

erver

switch

DWDMSwitch

Coupling Computing, Data, Visualization by aCentral Campus WDM Optical Switch

The OptIPuter Project

Creating Metro, Regional, State, National, and Planetary Optical Networking Laboratories

Vancouver

Seattle

Portland

San Francisco

Los Angeles

San Diego(SDSC)

NCSA

SURFnet CERNCA*net4

AsiaPacific

AsiaPacific

AMPATH

PSC

Atlanta

CA*net4

Source: Tom DeFanti and Maxine Brown, UIC

NYC

TeraGrid DTFnet

CENIC

Pacific LightRail

Chicago

UICNU

USC

UCSD, SDSUUCI

From Telephone Conference Calls to Access Grid International Video Meetings

Access Grid Lead-ArgonneNSF STARTAP Lead-UIC’s Elec. Vis. Lab

Creating a Virtual Global Research Lab

Routers

Wireless Sensor Nets, Personal Communicators

Routers

Loosely Coupled Peer-to-Peer Computing & Storage

Providing a 21st Century Internet Grid Infrastructure

Tightly Coupled Optically-Connected LambdaGrid Core

Source: Phil Papadopolous, SDSC/Cal-(IT)2 & Greg Hidley, Cal-(IT)2

Transitioning to the “Always-On” Mobile Internet

0

200

400

600

800

1,000

1,200

1,400

1,600

1,800

2,000

1999 2000 2001 2002 2003 2004 2005

Mobile Internet

Fixed Internet

Subscribers (millions)

Source: Ericsson

Using Students to Invent the Futureof Widespread Use of Wireless Devices

• Year- Long “Living Laboratory” Experiment 2001-02– 500 Computer Science & Engineering Undergraduates

• 300 Entering UCSD Sixth College Students—Fall 2002• Experiments with Geo-Location and Interactive Maps

– Geo-Buddies– Active Classroom

Cal-(IT)2 Team: Bill Griswold, Gabriele Wienhausen, UCSD; Rajesh Gupta, UCI

UC San Diego

UC Irvine

NSF’s ROADnet—Bringing SensorNets to the Dirt Roads and the High Seas

• High Bandwidth Wireless Internet – Linking Sensors for:

– Seismology– Oceanography– Climate– Hydrology– Ecology– Geodesy

– Real-Time Data Management

• Joint Collaboration Between:– SIO / IGPP– UCSD– SDSC / HPWREN– SDSU– Cal-(IT)2 Industrial Cost Sharing

http://roadnet.ucsd.edu/

Santa Margarita Ecological Reserve

R/V Revelle in Lyttleton, NZ

Santa Margarita Ecological Reserve Water Chemistry Quality Stations

Source, Dan Cayan, UCSD SIO

Goal for This DecadeGoal for This DecadePut Chemical Laboratories on a ChipPut Chemical Laboratories on a Chip

Source: ANL and Greg McRae, MIT

$ 10

Cermet SensorCermet Sensor

$ 300,000

Potential for Dramatic Increase in Spatial Coverage of Chemical Sensors

Schools in Los Angeles Unified School District

US EPA PAMS SitesPAMS (Photochemical Assessment Monitoring Station)

SLAMS (State & Local Air Monitoring Stations)

11 PAMS/SLAMS Monitors in 2001

(CO, NO2, O3, SO2, PB, PM10)

Source: Gregory McRae, MIT

California Air Resources Board

How Chemical Engineering Simulations Coupled to SensorNets Could be Used in Teaching

• Chemistry

• Geography

• Meteorology

• Emissions

• Graphics

• Public Policy

Source: Gregory McRae, MIT

Gaseous Sensor ApplicationUsing Nanostructured Porus Si Photonic Crystals

• Desired Properties:– Low False Alarm Rate, Sensitive – Miniature, Robust, Portable, Low Cost

Handheld Nanosensor Device for Sarin Nerve Agent Developed for DARPA

Mike Sailor, et al, UCSD Chemistry

Chemistry Wireless SensorNet Project

SMERSMER

Jamie Link, Cal(IT)2 Ph.D. Fellow With Handheld Wireless VOC Sensor and

Laptop Base Station

CORAX (Continuous Observation & Remote Sensing AUAV eXperiment)California Space InstituteUCSD

UAV Platform

Source: Mike Sailor, et al, UCSD Chemistry, Cal-(IT)2

Shrinking Flying Wireless Sensor Platforms: From Predator to Biomimetic Robots

General Atomics Predator(Air Force, CIA)

300 Inches

UC Berkeley Aerobot(ARO, DARPA, ONR)

20 Inches

UC Berkeley Micromechanical

Flying Insect Project

1 Inch

(DARPA, ONR)

Over the Next Decade Nano-Info-Chemical EngineeringWill Revolutionize SensorNets

5 nanometersHuman Rhinovirus

IBM Quantum CorralIron Atoms on Copper

VCSELaser

2 mm

Nanogen MicroArray

500x Magnification

400x Magnification