process systems engineering: current & future ... · “che’sare primarily interested in...
TRANSCRIPT
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
OutlineOutline
• Roots of PSE
• Impact on ChE• Impact on ChEprofession
• Research Directions
• Energy & Sustainability
• Product & Process DesignDesign
• Enterprise Optimization
• Healthcare applications
• Summary
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
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
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”
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
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
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
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)
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)
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)
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)
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)
PSE Research DirectionsPSE Research Directions
• Energy & Sustainability
• Product & Process Design
• Enterprise-wide Optimization
• Healthcare applications
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
Integrated Plant Energy SystemsIntegrated Plant Energy Systems
Integration of Plant HEN with utility, refrigeration & power cycles
El-Halwagi & coworkers CAPE 34 (2014)
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
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)
Maravelias & coworkers (2014)
Hybrid Processes: Hybrid Processes: natural gas & biomass for liquid natural gas & biomass for liquid
fuelsfuels
Agrawal &
coworkers
Gencer et al
CACE 34 (2014)
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
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
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!
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
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)
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
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)
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
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
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
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)
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
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!!