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The Road Less Traveled By: Adventures in Process Systems Engineering

2009 Computing in Chemical Engineering Award Lecture

Venkat VenkatasubramanianLaboratory for Intelligent Process Systems

Purdue UniversityWest Lafayette, IN, USA

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Acknowledgements: Ph. D. StudentsDr. Steven H. Rich (Wall Street)Dr. Ramaswamy Vaidyanathan (BP)Dr. Surya Kavuri (BP)Dr. King Chan (Wall Street)Prof. Atsushi Aoyama (Tokyo Inst Tech)Prof. Raghu Rengaswamy (Texas Tech)Dr. R. Vaidhyanathan(ExxonMobil)Dr. Dinkar Mylaraswamy (Honeywell)Prof. Dongil Shin (Myongji University)Prof. Raj Srinivasan (Natl U. Singapore)Dr. Hiranya Vedam (Singapore)Dr. Anantha Sundaram (ExxonMobil)Dr. Shankar Viswanathan (ZS)Dr. Sourabh Dash (ExxonMobil)Dr. Prasenjeet Ghosh (ExxonMobil)

Dr. Yuanjie Huang (ExxonMobil)Dr. Chunhua Zhao (Bayer)Dr. Santhoj Katare (Ford)Dr. Fangping Mu (Los Alamos)Dr. Mano Ram Maurya (UCSD)Dr. Priyan Patkar (ZS Associates)Dr. Shuo-Huan Hsu (OSI Soft)Dr. Ankur Jain (United)Dr. Sridhar Maddipatti (Fair Isaac)Dr. Shivani Syal (ExxonMobil)Dr. Bala Krishnamurthy (Amazon)Dr. Leaelaf Hailemariam (Dow)Dr. Arun Giridhar (Purdue)Dr. Pradeep Suresh (Dow)Dr. Pavankumar Akisetti (Intel)

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Acknowledgements

Former M.S. StudentsMargaret Janusz (Eli Lilly)Prof. Ioannis Androulakis (Rutgers)Kishore Kanakamedala(Aspen)Ramachandra SrinivasAtul Mohindra (Aspen)Thukaram KatareAyush GoyalMichelle Chaffee (Purdue)

Current Grad StudentsSanket Patil (IIIT, Bangalore)Intan Hamdan (Purdue)Aviral Shukla (Purdue)Maria Elisa Luque (Purdue)Prasad Raghavendra (Purdue)

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Acknowledgements

Post-doctoral Researchers

Prof. Yoshio Yamamoto (Tokai Univ., Japan)Prof. Mani Bhushan (IIT-Mumbai)Dr. Kris Villez (Purdue)Dr. Girish Joglekar (Purdue)Dr. Tanu Malik (Purdue)

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AcknowledgementsPurdue ColleaguesRex Reklaitis

Rakesh AgrawalGary BlauJim CaruthersNick DelgassFrank Doyle (UCSB)Jay Lee (GATech)Jim LitsterJoe Pekny

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Acknowledgements

Senior Colleagues

Larry BieglerTom EdgarChristos GeorgakisIgnacio GrossmannDavid HimmelblauManfred MorariGary PowersRoger W. H. SargentWarren SeiderJeff SiirolaGeorge StephanopoulosArt Westerberg

Contemporaries

Rene Banares-AlcantaraChris FloudasRafiqul GaniStratos PistikopoulosNick SahinidisNilay Shah

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AcknowledgementsDedicate this award to my Physics Lecturer

Mr. K. C. E. DorairajTaught me Physics in my freshman year

Mr. Dorairaj was an inspiring teacher Showed me that thinking about problems in physics can be a lot of funI decided then that I wanted to be a researcher

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Robert Frost: The Road Not TakenTwo roads diverged in a yellow wood, And sorry I could not travel both And be one traveler, long I stood And looked down one as far as I could To where it bent in the undergrowth;

Then took the other, as just as fair, And having perhaps the better claim, Because it was grassy and wanted wear; Though as for that the passing there Had worn them really about the same,

And both that morning equally lay In leaves no step had trodden black. Oh, I kept the first for another day! Yet knowing how way leads on to way, I doubted if I should ever come back.

I shall be telling this with a sigh Somewhere ages and ages hence: Two roads diverged in a wood, and I — I took the one less traveled by, And that has made all the difference.

Ithaca (June 1983)

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Vanderbilt and CornellVanderbilt University

M. S. in Theoretical Physics

Cornell UniversityAdvisor: Keith GubbinsThesis: Statistical Mechanics of Polar Fluids

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Road Less Travelled ByBecame interested in two questions at Cornell

How does the brain perform reasoning? What would the statistical mechanics of “reasoning”or “intelligent” systems be like?

Post-doc in AI at Carnegie Mellon in the Computer Science DepartmentArtificial Intelligence Models and Methods for Process Systems Engineering Problems

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Einstein’s Career Advice

“If you are sure about your ideas, then get a job as a light house keeper. It will give you a lot of free time to develop your ideas.”“If you are not so sure, then become a teacher – then even if your ideas don’t work out, you’d would at least have the satisfaction of contributing something useful to the society by teaching students.”

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Road Less Travelled ByInterested in conceptually “messy” problems

Problems that have not been paid much attention to due to their “messiness”

Mathematically ill-posed or ill-structuredNeeding Conceptual Clarity

Fault Diagnosis and Process Safety Quite different in character from design, control and optimization problems that have dominated the systems area.

Abnormal Events Management

Abnormal events are deviations in process behavior from normal operating regime

Safety problemsEnvironmental concernsQuality problems and Economic losses

Why do abnormal situations occur?Human errors Equipment degradation and failures

This is really a Process Control Problem

Academic View of Process Control

•x= f (x,u)y=h(x,u)

c(s) g(s)

h(s)

A → B

L[f(t)]≡−f (s)= f(t) −ste0

∞

∫ dt

Operator’s View of Process Control

A Day in the Life of a Plant Operator

Operator’s View of Process ControlPump A pumping oil has tripped - Cause UnknownYou switch to Pump B. That also trips - Cause UnknownSoon hundreds of alarms are going off – Cause(s) UnknownWith in minutes you have an explosion and a fire. Two people are killed and a few hurt at this point.It is 10:00 in the nightThe plant manager is in Aberdeen, Scotland, and not availableYou are on top of an off-shore oil platform in the middle of the North Sea

You are the Shift Supervisor: What do you do?

Process Safety is a Major Concern

Piper Alpha Disaster, Occidental Petroleum Scotland, 1988

Off-shore oil platform explosion164 people killed$2 Billion in losses

Union Carbide, Bhopal, India, 1984

MIC release into atmosphere

3000-10,000 people killed

100,000 injured

$0.5-1.0 Billion in losses

Process Operations Pyramid

Incr

easi

ng T

imef

ram

e

PROCESS

Regulatory control

Supervisory control

Planning

Monitoring & Diagnosis

Data acquisition

Area of Research FocusIntelligent Control Layer

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Opportunities for Methodological Contributions

DiagnosticMethods

Structural

Functional

Causal Models

AbstractionHierarchy

Fault Trees

Digraphs

Quantitative Qualitative

EKF

ParitySpace

Observers

QualitativePhysics

Process History Based

Qualitative Quantitative

Expert systems

QTA Statistical

StatisticalClassifiers

PCA/PLS

Neural Networks

Model-Based

Venkat Venkatasubramanian

Molecular Products DesignGiven a set of desired performance specifications, how does one rationally and efficiently identify the optimal product structures and formulations?$200+ Billion/yr industry: Major Opportunity for ChEs

Areas of ApplicationEngineering Materials

Polymer CompositesSolventsBlendsPaints and VarnishesRubber CompoundsCatalysts

PharmaceuticalsDrug Design

Agricultural ChemicalsPesticidesInsecticides

Zeolite!!?!?

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Pharmaceutical Product Development and Engineering

• Two ProductsDrugsDocuments

Preliminary product recipe

Drug is converted into ParticlesDrug Synthesis

Raw Chemicals

Formulation

Process Development

Preliminary process recipe

Scale/up -Tech Transfer

Adjusted process recipe

Manufacturing

A Delayed Product

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Drinking from a Fire Hose

– Managing Enormous amounts of Data, Information, Knowledge

Data Rich, but Knowledge Poor

010001001001111001000100101110000100011100100101010010001111100010001001000010001001010110001010000101010101001011010010010010010010010001001001001100000101001101010101011101111010010001110000001010111110101010101010

Venkat Venkatasubramanian, Plenary Lecture,Chemical Process Control 7, Canada, Jan 2006 23

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Data, Information, and KnowledgeData

What’s going on?Raw, does not inform much

InformationHow are the variables related?

Correlations and relationshipsKnowledge

Why are they related?Develop Mechanistic understandingFirst-Principles Based Math ModelsHeuristics

Tower of Babel of Data, Information and Models

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Data, Information, Knowledge, InsightRetrograde Mars

Newton’sLawof Gravity

Isaac Newton: Mechanistic Knowledge

Johannes Kepler: Correlations

Albert Einstein: General Theory of RelativityInsight Gravity as Space Time Curvature

Tycho Brahe

Product vs Process Design in ChEProduct design is where process design was about 30 years ago

Heuristic, Trial and errorLacking a formal conceptual framework for optimal decision making

Molecular level understanding very much essential

Need Molecular Physics, Chemistry, BiologyProcess design is largely at the macroscopic level

Quantum Mechanics, Statistical MechanicsDensity Functional Theory and ab initio calculations

Great opportunity for PSE

Need a New ParadigmHow do you get the

Right Information and Knowledge to the Right People at the Right Time in the Right Format, so that they can make the Right Decision

“Right Stuff”Cyberinfrastructure and Informatics

Ontology-based Models of Knowledge

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What is an Ontology?Originated in Philosophy: Study of ExistenceComputer Science and Artificial Intelligence

Formal specification of Concepts and RelationshipsKnowledge representation in AI

Logic, Semantic Networks, Frames, Objects, OntologyWeb-driven development

Description Logic (First Order)Foundation for formal reasoning

Easily create, share and reuse knowledge

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POPE Architecture

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Summary and Future Directions

Prediction is difficult, particularly about the future…..

Niels Bohr

Modeling Research in PSE: Opportunities

Beyond ODE, PDE, DAE ModelsOther kinds of Models

Signed Digraphs, Fault TreesPetri netsProduction rules, LogicAgents

Will play a crucial role as we automate more and more of the higher order reasoning now performed by humans

Opportunities for PSEInformatics

Models, Representations, OntologiesHigh Throughput Data MiningSustainable Energy Systems

Domain Specific CompilersCatalyst design, Pharmaceutical Engg

Semantic searchAutomated Entity Extraction and Recognition

Pharmaceutical EnggCS folks can help but can’t address these as they lack PSE domain knowledge

Not just programming

Intelligent Supervisory Control Framework

Intelligent MonitoringIntelligent Monitoring

Fault DiagnosisFault Diagnosis

Regulatory Control(MPC)

Regulatory Control(MPC)

ProcessProcess

Data AcquisitionData Acquisition

OperatorOperator

Data Reconciliation Parameter EstimationData Reconciliation Parameter Estimation

Supervisory ControlFault Administration

and RTOSupervisory ControlFault Administration

and RTO

Data

Data

Data Data

Manipulated Variables

Reconciled Data

Sens

or

Tren

ds

Faults

Faults FDDDesig n

Setpoint s

Cont

rolle

r Se

ttin

gs

Information Specifications

Parameter Estimates

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“Messy” road, not much traffic beforeProblems requiring Conceptual ClarityChallenging but fun I think we have made reasonable progress but…..Miles to go before we sleep…..

Adventures in Process Systems Engineering

The Road Less Traveled By

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Stopping by Woods on a Snowy EveningWhose woods these are I think I know.His house is in the village though;He will not see me stopping hereTo watch his woods fill up with snow.

My little horse must think it queerTo stop without a farmhouse nearBetween the woods and frozen lakeThe darkest evening of the year.

He gives his harness bells a shakeTo ask if there is some mistake.The only other sound's the sweepOf easy wind and downy flake.

The woods are lovely, dark and deep.But I have promises to keep,And miles to go before I sleep,And miles to go before I sleep.

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Thank You for Your Kind Attention!

Any Questions?