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Process Systems Engineering: Process Systems Engineering: Current & Future Contributions Current & Future Contributions G.V. G.V. Reklaitis Reklaitis Current & Future Contributions Current & Future Contributions to Chemical Engineering to Chemical Engineering 1

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Page 1: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Process Systems Engineering:Process Systems Engineering:Current & Future Contributions Current & Future Contributions

G.V. G.V. ReklaitisReklaitis

Current & Future Contributions Current & Future Contributions to Chemical Engineeringto Chemical Engineering

1

Page 2: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

OutlineOutline

• Roots of PSE

• Impact on ChE• Impact on ChEprofession

• Research Directions

• Energy & Sustainability

• Product & Process DesignDesign

• Enterprise Optimization

• Healthcare applications

• Summary

Page 3: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Process Systems EngineeringProcess Systems EngineeringProcess Systems EngineeringProcess Systems Engineering

The The The The Engineering of Engineering of Engineering of Engineering of Systems Systems Systems Systems involving involving involving involving

Physical, Chemical & Physical, Chemical & Physical, Chemical & Physical, Chemical &

The The The The Engineering of Engineering of Engineering of Engineering of Systems Systems Systems Systems involving involving involving involving

Physical, Chemical & Physical, Chemical & Physical, Chemical & Physical, Chemical & Physical, Chemical & Physical, Chemical & Physical, Chemical & Physical, Chemical & Biological Processing Biological Processing Biological Processing Biological Processing

OperationsOperationsOperationsOperations

Physical, Chemical & Physical, Chemical & Physical, Chemical & Physical, Chemical & Biological Processing Biological Processing Biological Processing Biological Processing

OperationsOperationsOperationsOperations

G. Stephanopoulos & G.V. Reklaitis, CES, 2011

Page 4: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Processing SystemsProcessing Systems

� Produce chemicals & materials for society’s wants

� Produce & utilize fuels and energy from fossil & renewable sources

� Ensure quality of water & the environment

� Provide diagnostics & therapies for � Provide diagnostics & therapies for treatment of disease

� Manufacture consumer goods to enhance quality of life

4

Page 5: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Historical ReferencesHistorical ReferencesHistorical ReferencesHistorical ReferencesHistorical ReferencesHistorical ReferencesHistorical ReferencesHistorical References

T.J. Williams (Monsanto & Purdue U), Schoch Lectures, U. of Texas, 1959,

published in book form: McGraw-Hill 1961

C.E.Huckaba & G. Monet (eds) CEP Symposium Series 59 (1963)“ChE’s are primarily interested in process systems engineering in which the systems approach is employed in the design and operation of chemical processing plants”

Page 6: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Historical MilestonesHistorical Milestones

• 1st Symposium on Computer Applications in ChE, European Federation of ChE, Paris,1968.

• Chemical Process Control, 1976, Engineering Foundation, Asilomar, CA, Foss and Denn

•Foundation, Asilomar, CA, Foss and Denn

• Computer Applications to ChE Process Design & Simulation, 1979, ACS Symposium, Washington D.C. Reklaitis and Squires

• Foundations of Computer Aided Process Design, 1980, CACHE & CAST, Henniker, NH, Mah and Seider

• Int’l Symposium on Process Systems Engineering, 1982, Society of ChE’s, Japan, Kyoto, Japan, TakamatsuEngineering, 1982, Society of ChE’s, Japan, Kyoto, Japan, Takamatsu

• 1st International Conference on Foundations of Computer Aided Process Operations, 1987, CACHE& CAST, Park City, Utah, Reklaitis and Spriggs

Page 7: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

PSE Industrial ImpactPSE Industrial ImpactPSE Industrial ImpactPSE Industrial ImpactPSE Industrial ImpactPSE Industrial ImpactPSE Industrial ImpactPSE Industrial Impact

• Steady State FlowsheetSimulation Simulation

• Model Predictive Control

• Dynamic systems modeling

• Process integration /synthesis

• Process planning/scheduling

• Real time process optimization

Page 8: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Process Process FlowsheetingFlowsheeting

Steady State Process Simulation• Initiated in 50’s (Kellogg)

• Block structure / Sequential Modular SM form has achieved

universal adoption!• Block structure / Sequential Modular

• Constraint handling

• Flowsheet Parameter Optimization

• Equation oriented alternatives

Physical Property Modeling• Initiated in early 60’s

• Extensive experimental data

• Model libraries

universal adoption!Lakshmanan CACE 34 (2014)

• Model libraries

• Data bases of parameters

• Pure components & mixtures

• Electrolytes

• Solubility of organics

Page 9: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Model Predictive ControlModel Predictive Control

Process

Measurement

Optimal

Process

Adjustment

Dynamic

Adjustment

Process

“Real-time” Dynamic

Process

Model

“Real-time”

Prediction &

Optimization

Standard for refineries & petrochemicals

Qin & Badgwell, Control Engr Practice (2003); Garcia, Prett & Morari, Automatica (1989)

Page 10: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Process Integration/SynthesisProcess Integration/Synthesis

Problem categories • Heat exchange & power

networks• Separation systems• Mass exchange networks

1H

1

C

4

H

23 5

392

1

• Mass exchange networks• Reaction attainable

regions• Complete processes

Approaches• Thermodynamic

constructions (pinch)• Heuristic methods

C

3392

6H

489

C

567

• Heuristic methods• Superstructure

construction• Math programming • Systematic enumeration

of configurations

Barnicki & Siirola, Comp & Chem Engr (2004); Cremaschi CACE 34 (2014)

Page 11: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Planning & SchedulingPlanning & Scheduling

Process planning models

• LP/MILP• LP/MILP

• Multiperiod

• Refinery applications

• Utility systems

• Water management

Cyclic & Batch process schedulingscheduling

• State-task network

• Resource constraints

• MILP & heuristic

Harjunkoski et al, Comp Chem Engr (2014)

Page 12: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Real Time Process Real Time Process

OptimizationOptimization

Objective: Set Point Optimization

• On-line measurement

Parameter Estimation Model-BasedOptimization• On-line measurement

reconciliation methods

• Gross error detection

• Equation oriented process models

• Parameter estimation methods

• Large-scale optimization to obtain Process Info System Control System

Steady-State Detection

Gross Error DetectionData Reconciliation

Result Analysis

Set-pointImplementation

optimization to obtain optimal setpoints

Steady State & Dynamic RTO Applications for major petrochemical process units

Process

Process Info System Control System

ss RTO system functional flow

Pantelides & Renfro, Comp Chem Engr (2013)

Page 13: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

PSE impact on PSE impact on ChEChE curriculumcurriculum

• Capstone design course

• Process synthesis concepts & heuristics

• Flowsheet simulation & design systems• Flowsheet simulation & design systems

• Process dynamics & control course

• Physical experiments

• Simulated applications (Matlab/Simulink)

• Introduction to experimental design & data analysis& modeling (Matlab, JMP)analysis& modeling (Matlab, JMP)

• Exposure to optimization & numerical analysis tools ( Excel, Matlab, GAMS)

Page 14: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

PSE Research DirectionsPSE Research Directions

• Energy & Sustainability

• Product & Process Design

• Enterprise-wide Optimization

• Healthcare applications

Page 15: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Energy & SustainabilityEnergy & Sustainability

• Energy savings through process integration

• Integrated & flexible electric grids• Integrated & flexible electric grids

• Community energy infrastructures

• Biofuels & Bio-derived chemical building blocks from biomass

• Integration of carbon source, land usage, CO2

capture & sequestration, water subsystemscapture & sequestration, water subsystems

• Water resource management

• Models of Sustainable solar economy

Page 16: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Integrated Plant Energy SystemsIntegrated Plant Energy Systems

Integration of Plant HEN with utility, refrigeration & power cycles

El-Halwagi & coworkers CAPE 34 (2014)

Page 17: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Flexible Electric Power GridFlexible Electric Power Grid

Hodge,et al, Comp Chem Engr (2011); Wind Energy

(2012); Huang et al, J Energy Engr (2012)

Smart Grids

Chem Engr Progress

August 2014

Page 18: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Infrastructure: District Energy Infrastructure: District Energy

SystemsSystems

•Demand profiles?

•Connection?

•Integration of

•Local resources

•Renewable

Integration ofHeatingCooling

Buildings

Centralpower plant

Industrial plant

City

•Type?

•Size ?

•Location ?

•Centralized?

•Decentralized?

•Lay-out?

•Size?

•Local/global?

•Connection?

Ne

two

rk

CoolingElectricity

CO2 mitigation

Building Building

Buildings

Decentralized boiler

•Decentralized?

Marechal, Fazlollahi & coworkers, (2013)

Page 19: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Maravelias & coworkers (2014)

Page 20: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Hybrid Processes: Hybrid Processes: natural gas & biomass for liquid natural gas & biomass for liquid

fuelsfuels

Agrawal &

coworkers

Gencer et al

CACE 34 (2014)

Page 21: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Process & Product DesignProcess & Product Design

• Process intensification (Baldea, CACE 34 (2014))

• Hybrid separation systems

Multiple Dividing Wall ColumnRamapriya et al AICHEJ (2014)

• Hybrid separation systems

• Micro-reaction based systems

• Divided wall columns

• Product Design (Gani & Ng, CACE 34, (2014))

• Molecular structures: single molecules & blends (e.g., refrigerants, solvents)

• Formulated products (e.g., paints, cosmetics )

AICHEJ (2014)

• Formulated products (e.g., paints, cosmetics )

• Functional Products & devices (e.g., controlled release, pharmaceuticals, barrier films)

• Integration of Product & Process Design

Page 22: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Product Design Application: Product Design Application:

AbsorbentAbsorbentGoal: Solvent for efficient CO2 capture from flue gas

Desired solvent propertiesDesired solvent propertiesDesired solvent propertiesDesired solvent propertiesAtmospheric pressure Desired solvent propertiesDesired solvent propertiesDesired solvent propertiesDesired solvent properties

• High CO2 solubility

• High selectivity for CO2• Low vapor pressure

• Low energy requirement for regeneration

• Low rate of degeneration

• Moderate viscosity

~12% CO2

http://www.bellona.org/f

Family of Candidate Molecules: Ionic Liquids

X = selection

of anions

Brennecke et al , 2010, Stadtherr,et al, 2012; Ramdin et al, I&EC Research 2012

Family of Candidate Molecules: Ionic Liquids

Organic salts that are liquid at ambient T

Page 23: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Integrated Material & Process Integrated Material & Process

DesignDesign

Integration of design of process & processing

material (QM-CAMD)• QM-based property prediction

Identify

Attributes

Identify

Attributes SequentialMaterial• QM-based property prediction

for initial set of molecules

• Generation of surrogate model to reduce burden of QM calculations

• Surrogate model imbedded in process model

• Optimization of integrated

Candidates

Select

Candidates

Design

Process

Choose Choose

Best

MaterialSelectionApproach

Gani & NgCACE 38 (2014)

• Optimization of integrated process design

• Iteration to improve surrogate

Best

Struebing et al, Nature Chemistry (2013)Adjiman et at CACE 34 (2014)

Application: Find solvent

maximizing reaction rate –

Candidate space = 1341

QM for only 9 solvents!

Page 24: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

EnterpriseEnterprise--wide Optimizationwide Optimization

• Plant complex optimization

Large-scale optimization of development, design, capacity planning,

supply, production & distribution to maximize enterprise performance

• Plant complex optimization

• Supply Chain management• Chemicals

• Oil production

• Shale gas

• Biofuels• Biofuels

• Pharmaceuticals

• Product development Pipeline management

Lainez-Aguirre & Puigjaner, Advances in Integrated & Sustainable Supply Chain Planning, 2014

Page 25: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Chemical Chemical manufacturing supply manufacturing supply

chainschainsLarge multi-scale planning: Multiple markets, products, plant sites,

multiple production trains per site, planning time periods

You, F. Q. et al., Multisite Capacity, Production, and Distribution Planning with Reactor

Modifications. Industrial & Engineering Chemistry Research, 50, 4831-4849 (2011)

Page 26: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Shale Gas Supply ChainShale Gas Supply Chain

Investment Planning &

Operational Management

Grossmann et al 2014, Guerra et al 2014

Electric

Power

Consumer

Demands

EthyleneEthylene

Supply

Chain

Demands

Regional Model

Page 27: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Clinical Trial Supply ChainClinical Trial Supply Chain

Features• Finite length horizon ( 1-2 years)

• Unused inventory at end of trial � wastage

• If right dosage unavailable on patient arrival, patient lost to trial

• Uncertainty in patient completion of treatment � demand uncertainty

Multiple sites in

multiple countries

• Uncertainty in patient completion of treatment � demand uncertainty

• Uncertainty in manufacturing & distribution channel performance

• Multiple SKU’s for each API : dosage levels, placebo, comparator, country

Multistage stochastic decision problem balancing risks of

over/under supplyChen et al, I&EC Research (2013)

Page 28: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Healthcare ApplicationsHealthcare Applications

• Systems Biology & Bioinformatics• Holistic modeling & analysis of cells, organisms & tissues

• Application of systems dynamics to molecular biology

(Foundations of Systems Biology & Engineering conferences)(Foundations of Systems Biology & Engineering conferences)

• Pharmaceutical product & process optimization: • Product Design

e.g., Drug crystal engineering, Protein engineering , Drug product formulation design

• Process Design• Batch Production Optimization

• Continuous manufacture of drug substance & product

• Model-based drug development & therapy administration• Model-based drug development & therapy administration• Physiologically-based whole body PK/PD models• Integration of monitoring & automated drug

delivery

• Individualized patient dosing

Page 29: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Closed Closed ––Loop Artificial Loop Artificial

Pancreas SystemPancreas System

Goal: Fully automated real-time management of type 1 diabetes treatment personalized to patient

ComponentsComponents

• Sensors: Glucose &

Physiological variables

• MPC/PID controller

• Fault detection

• Dosing model

• Personalized tuning

• Patient manual input

Doyle et al , Closed-Loop Artificial Pancreas System: Engineering the Algorithms, Diabetes Care (2014)

• Patient manual input

• Insulin pump

• Computer

Status: Clinical trials

Page 30: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Continuous Granulation Process Automation

Loss-in-

weight

Feeders

API

Excipients

Excipients

Measurements• Flow

• Composition

• Density

• Particle size

Ratio

ControlPlant-wide

Control

Roller Compactor

Metering

FeederLube

Mill

Continuous Blender Sensor

Sensor

Sensor

• Particle size

• Moisture

• Weight

Control

PSD

Control

Hardness

Control

Control

Continuous Blender

Tablet Press

Sensor

Sensor

On-line sensingEsp Spectroscopic methods

Process Control

Gupta et al, I&EC Research (2013); Singh et al, Euro J Pharma (2013)

Abnormal Events

Management

Page 31: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Individualized Medicine Framework

PK Models Physiology

Adverse drug reaction (U.S): 2 MM hospitalizations; 100 K deaths/y

Wide inter-patient variability in therapeutic responses to same dose

Adverse drug reaction (U.S): 2 MM hospitalizations; 100 K deaths/y

Wide inter-patient variability in therapeutic responses to same dose

PK Models

PD Models

Physiology

Hypothesis

Literature

Clinical trials

Population

Model

Population Model Building via

Bayesian methods

Rich Information accumulated from

patient population

Individualized

Dosage Regimen

Integration of Patient-specific information

Model Bayesian methods

Individual Patient Model

Individualized Dose Optimization

Minimum IndividualPatient Sampling

Lainez-Aguirre & Reklaitis, AIChE J (2013);

Blau et al Pharmacotherapy (2014)

Page 32: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

Improvements over “oneImprovements over “one--sizesize--fitsfits--all” all”

dosingdosing

• Used to treat neuropathic pain

• Therapeutic window:

• µP16

P17

P18

P19Gabapentin Case Study

• 2-10 µg/mL

• Data from a clinical study (Urban et

al., 2008)

• 19 individuals completed study

• 14 serial blood collections

• Standard recommended dosing: 300

mg /three times a day

P04

P05

P06

P07

P08

P09

P10

P11

P12

P13

P14

P15

Pa

tie

nt

Results

0 10 20 30 40 50 60 70 80 90

P01

P02

P03

P04

Risk of being out of therapeutic window (%)

Blau, G, et al, , Dose Individualization Using an Assumption Free Bayesian Approach

(AFBA):A Proof of Principles Study with Gabapentin, Pharmacotherapy (2013)

Results

• Use two blood draws per patient

• Individualized dosing regimen

can reduce risk to 5% or less

Page 33: Process Systems Engineering: Current & Future ... · “ChE’sare primarily interested in process systems engineering in which the ... • Chemical Process Control, 1976, Engineering

SummarySummarySummarySummarySummarySummarySummarySummary

• PSE has legacy of delivering value to industry & ChEprofession and is continuing with renewed energy

• Societal focus on renewables, CO2 capture, shale gas, • Societal focus on renewables, CO2 capture, shale gas, water, energy efficiency & sustainability is unique opportunity for impact and obligation to do it right!

• Enterprise-wide systems perspective provides needed context for integrating multiple corporate functions with traditional manufacturing & logistics decisions

• Healthcare applications, including renewed emphasis by pharmaceutical industry on innovations in product Healthcare applications, including renewed emphasis by pharmaceutical industry on innovations in product design & manufacturing, are providing exciting research avenue for PSE

• PSE has effectively entrenched its central role in ChEdiscipline!!