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EfstratiosN.Pistikopoulos
TexasA&MEnergyInstitute;ArtieMcFerrinDepartmentofChemicalEngineering TexasA&MUniversity CollegeStation,TX,UnitedStates
YuheTian DepartmentofChemicalandBiomedicalEngineering WestVirginiaUniversity Morgantown,WV,UnitedStates
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InthememoryofProfessorsChristodoulosA.Floudas,M.SamMannan, andM.NazmulKarim
Authors’biographiesxiii
Prefacexv
Acknowledgmentsxxi
PART1.Preliminaries
1.Introductiontomodularprocessintensification3 1.1.Introduction3
1.2.Definitionsandprinciplesofmodularprocess intensification3
1.3.Modularprocessintensificationtechnologyshowcases7 References16
2.Computer-aidedmodularprocessintensification:design, synthesis,andoperability19
2.1.Conceptualsynthesisanddesign20
2.2.Operability,safety,andcontrolanalysis29
2.3.Researchchallengesandkeyquestions35 References37
PART2.Methodologies
3.Phenomena-basedsynthesisrepresentationformodular processintensification45
3.1.Apreludeonphenomena-basedPIsynthesis45
3.2.GeneralizedModularRepresentationFramework47
3.3.Drivingforceconstraints48
3.4.KeyfeaturesofGMFsynthesis52
3.5.Motivatingexamples53 References57
4.Processsynthesis,optimization,andintensification59
4.1.Problemstatement59
4.2.GMFsynthesismodel60
4.3.Pseudo-capitalcostestimation68
4.4.Solutionstrategy70
4.5.Motivatingexample:GMFsynthesisrepresentationand optimizationofabinarydistillationsystem73
Nomenclature76 References77
5.EnhancedGMFforprocesssynthesis,intensification,and heatintegration79
5.1.GMFsynthesismodelwithOrthogonalCollocation79
5.2.GMFsynthesismodelwithheatintegration82
5.3.Motivatingexample:GMFsynthesis,intensification,and heatintegrationofaternaryseparationsystem86 References93
6.Steady-stateflexibilityanalysis95
6.1.Basicconcepts95
6.2.Problemdefinition95
6.3.Solutionalgorithms98
6.4.Designandsynthesisofflexibleprocesses103
6.5.Tutorialexample:flexibilityanalysisofheatexchanger network105 References110
7.Inherentsafetyanalysis111
7.1.DowChemicalExposureIndex111
7.2.DowFireandExplosionIndex112
7.3.SafetyWeightedHazardIndex115
7.4.Quantitativeriskassessment120 References122
8.Multi-parametricmodelpredictivecontrol123
8.1.Processcontrolbasics123
8.2.Explicitmodelpredictivecontrolviamulti-parametric programming128
8.3.ThePAROCframework135
8.4.Casestudy:multi-parametricmodelpredictivecontrolofan extractivedistillationcolumn139 References145
9.Synthesisofoperableprocessintensificationsystems147
9.1.Problemstatement147
9.2.Asystematicframeworkforsynthesisofoperableprocess intensificationsystems148
9.3.Steady-statesynthesiswithflexibilityandsafety considerations150
9.4.Motivatingexample:heatexchangernetworksynthesis157 References160
PART3.Casestudies
10.Envelopeofdesignsolutionsforintensified reaction/separationsystems163
10.1.TheFeinbergDecomposition164
10.2.Casestudy:olefinmetathesis165 References172
11.Processintensificationsynthesisofextractiveseparation systemswithmaterialselection173 11.1.Problemstatement173
11.2.Casestudy:ethanol-waterseparation174 References186
12.Processintensificationsynthesisofdividingwallcolumn systems187
12.1.Casestudy:methylmethacrylatepurification188
12.2.Basecasedesignandsimulationanalysis190
12.3.ProcessintensificationsynthesisviaGMF193 References206
13.Operabilityandcontrolanalysisinmodularprocess intensificationsystems207
13.1.Lossofdegreesoffreedom207
13.2.Roleofprocessconstraints211
13.3.Numberingupvs.scalingup216
13.4.Remarks219 References221
14.Aframeworkforsynthesisofoperableandintensified reactiveseparationsystems223
14.1.Processdescription223
14.2.SynthesisofintensifiedandoperableMTBEproduction systems227 References246
15.Asoftwareprototypeforsynthesisofoperableprocess intensificationsystems247
15.1.TheSYNOPSISsoftwareprototype247
15.2.Casestudy:pentenemetathesisreaction249 References261
A.Processmodeling,synthesis,andcontrolofreactive distillationsystems263
A.1.Modelingofreactivedistillationsystems263
A.2.Short-cutdesignofreactivedistillation264
A.3.Synthesisdesignofreactivedistillation265
A.4.Processcontrolofreactivedistillation266
A.5.Softwaretoolsformodeling,simulation,anddesignof reactivedistillation267 References268
B.Drivingforceconstraintsandphysicaland/orchemical equilibriumconditions271
B.1.Pureseparationsystems271
B.2.Reactiveseparationsystems272
B.3.Purereactionsystems272
C.Reactivedistillationdynamicmodeling275
C.1.Processstructure275
C.2.Traymodeling276
C.3.Reboilerandcondensermodeling280
C.4.Physicalproperties280
C.5.Initialconditions280
C.6.Equipmentcostcorrelations280 References281
D.NonlinearoptimizationformulationoftheFeinberg Decompositionapproach283 References285
E.Degreesoffreedomanalysisandcontrollerdesignin modularprocessintensificationsystems287
E.1.Degreesoffreedomanalysis287
E.2.Controllertuningforolefinmetathesiscasestudy291 References294
F.MTBEreactivedistillationmodelvalidationanddynamic analysis295
F.1.MTBEreactivedistillationmodelvalidationwithcommercial Aspensimulator295
F.2.Steady-stateanddynamicanalysesontheselectionof manipulatedvariableforMTBEreactivedistillation295 References298 Index299
Authors’biographies
Dr.YuheTian isanassistantprofessorintheDepartment ofChemicalandBiomedicalEngineeringatWestVirginia University.PriortojoiningWVU,shereceivedherPhDdegreeinChemicalEngineeringfromTexasA&MUniversity underthesupervisionofProfessorEfstratiosN.Pistikopoulos(2016–2021).Sheholdsbachelor’sdegreesinchemical engineeringandmathematicsfromTsinghuaUniversity, China(2012–2016).Herresearchfocusesonthedevelopmentandapplicationofmulti-scalesystemsengineering toolsformodularprocessintensification,cleanenergyinnovation,systemsintegration,andsustainablesupplychain optimization.
Dr.EfstratiosN.Pistikopoulos istheDirectoroftheTexas A&MEnergyInstituteandtheDowChemicalChairProfessorintheArtieMcFerrinDepartmentofChemicalEngineeringatTexasA&MUniversity.Hewasaprofessor ofChemicalEngineeringatImperialCollegeLondon,UK (1991–2015)andtheDirectorofitsCentreforProcessSystemsEngineering(2002–2009).HeholdsaPhDdegreefrom CarnegieMellonUniversityandworkedwithShellChemicalsinAmsterdambeforejoiningImperial.Hehasauthored orco-authoredover500majorresearchpublicationsinthe areasofmodeling,control,andoptimizationofprocess,energy,andsystemsengineeringapplications,aswellas15 booksandthreepatents.HeisaFellowofIChemEand AIChE,andtheeditor-in-chiefofComputers&ChemicalEngineering.In2007,Prof.Pistikopouloswasaco-recipientoftheprestigiousMacRobertAwardfromtheRoyalAcademy ofEngineering.In2012,hewastherecipientoftheComputinginChemicalEngineering AwardofCAST/AIChE,whilein2020hereceivedtheSargentMedalfromtheInstitution ofChemicalEngineers(IChemE).HeisamemberoftheAcademyofMedicine,EngineeringandScienceofTexas.In2021,hereceivedtheAIChESustainableEngineeringForum ResearchAward.HereceivedthetitleofDoctorHonorisCausain2014fromtheUniversityPolitehnicaofBucharest,andfromtheUniversityofPannoniain2015.In2013,hewas electedFellowoftheRoyalAcademyofEngineeringintheUnitedKingdom.
Preface
Today’schemicalprocessindustryisfacedwithpressingchallengestosustaintheincreasinglycompetitiveglobalmarketwithrisingconcernsonenergy,water,food,andenvironment.Processintensification(PI)offersmanypromisingopportunitiestoaddressthese challenges.Itaimstorealizestepchangesinprocesseconomics,energyefficiency,and environmentalimpactsbydevelopingnovelprocessschemesandequipment.ThesynergisticnaturebetweenmodulardesignandmanyPItechnologies,whichfunctionthe mosteffectivelyatsmallscaleandfeaturestandardizedequipment,addstothepotentialof modularprocessintensificationtowardsflexible,agile,andefficientproductionsystems.
Modularprocessintensificationhasgainedsignificantimpetusinthepastdecadesfeaturingbothsuccessfulindustrialapplicationsandburgeoningscientificresearchinterests. However,earlybreakthroughsinthisareamostlyreliedonEdisonianeffortsviaexperimentationwhilelackingtheoryandfundamentalunderstandingtowardssystematicinnovation.Meanwhile,thesenoveltechnologiesbringnewdesignandoperationalchallenges suchasdesigncomplexity,safetyconcernsunderextremeoperatingconditions,operation underuncertainty,unsteady-stateoperation,etc.Computationaltoolsareindireneedto assessandoptimizesuchsystemsattheearlydesignstage.
Inthiscontext,computer-aidedmodularprocessintensificationhasbecomearapidly emergingresearchthemeinrecentyears.Themodel-basedmethodsandtools,withexpertiseoftheProcessSystemsEngineering(PSE)community,cansupportquantitative decisionmakingbyprovidingtechno-economicevaluationsaswellaspredictivecapabilitiesonthedesignandoperationofmodularandintensifiedsystems.Thisbookaims toprovideaunifiedmethodologyframeworkforthedesignofoperablemodularprocess intensificationsystemsusingadvancedprocesssynthesisandoperabilitymethods,asdepictedinFig. 1.Specifically,thisbookwillcoverthefollowingtopics:
Topic1: introductiononcomputer-aidedmodularprocessintensification PIcanbeachievedbyutilizingthesynergybetweenmulti-functionalphenomena,integratingmultipleprocessstepsintoasingleequipment,enhancingthemass,heat,and momentumtransferrate,etc.Wewillpresentanoverviewofthebasicconceptsandfundamentalprinciplesofmodularprocessintensificationfromanevolutionaryperspective. Anumberofrepresentativeintensifiedtechnologieswillalsobeintroduced,e.g.hybridreaction/separationsystems,micro-reactionsystems,periodicsystems.Wewillthendiscuss howcomputer-aidedmethodsandtoolscancontributetosystematicallygenerateinnovativeprocessdesignsolutionswithguaranteedoperationalperformances.Tothispurpose, state-of-the-artmethodologicaldevelopmentsforsynthesis,optimization,andcontrolof intensifiedsystemswillbereviewed.
FIGURE1 Anoverviewofthesynthesisandoperabilitymethodsandaunifiedframeworkintroducedinthisbook.
Topic2: processintensificationsynthesisviaaphenomena-based modularrepresentationapproach
TheGeneralizedModularRepresentationFramework(GMF),asarepresentativemethodologyforPIsynthesis,willbedetailedwithmathematicalformulationandalgorithmimplementation.AnumberofengineeringapplicationcasestudieswillbepresentedtoshowcaseGMFforthedesignofdiverseintensifiedsystems(reactiveseparation,dividingwall column,etc.).Wewillalsoexplorethefollowingresearchquestionstowardssystematic processinnovation:(i)howtoexploitthesynergyofmulti-functionalphenomena(e.g., reactionandseparation)–withoutpre-postulationoftasksorequipment?(ii)howtodeterminetheperformancelimitsofintensifieddesignsandbenchmarkwiththeultimate thermodynamicorkineticsbounds?(iii)howtoencapsulateintensifieddesignsandtheir conventionalcounterpartsinaunifiedsynthesisrepresentationandtoidentifywhenintensifieddesignswilloutperformintermsofeconomics,energysavings,etc.?and(iv)what istheroleoffunctionalmaterials(e.g.,catalysts,solvents)?
Topic3: model-basedflexibility,inherentsafety,andcontrolanalysisfor modularprocessintensificationsystems
Advancedoperabilityanalysis,inherentsafetyanalysis,andmodel-basedcontrolstrategiesdevelopedinthePSEcommunitywillbeintroducedtoassesstheoperationalperformanceofchemicalprocesssystems.Particularly,wewilltalkabouttheseminalflexibility test/indexapproachtoensurefeasibleoperationunderuncertainty,inherentsafetyindicesandquantitativeriskanalysistoevaluateprocesssafetyattheearlydesignstage, andexplicit/multi-parametricmodelpredictivecontrolfollowingthePAROC(PARametric
OptimizationandControl)frameworktoderiveoptimaldynamicoperationstrategies. Tutorialexampleswillbepresentedwithstep-by-stepprocedurestoshowcasetheapplicationofthesemethodsinmodularPIsystems.Tounderstandtheuniqueoperational challengesandneedsresultedbymodularizationandintensification,wewillalsoanalyze theimpactonoperabilityofkeyfactorsincluding:(i)degreesoffreedom,(ii)processconstraints,(iii)numberingupvs.scalingup,etc.
Topic4: asystematicframeworkforthesynthesisofoperableprocess intensificationsystems
Tohighlighttheimportanceofintegratingoperabilitycriteriainthedesignofintensified systems,wewillpresentanintegratedGMF-flexibility-safetysynthesisapproachwhichenablestheautomatedgenerationofsafelyoperablemodularPIsystemsfromphenomena level.Astep-wiseframeworkisfurtherdevelopedwhichsynergizes:(i)phenomena-based processsynthesiswithGMFtoderivenovelintensifieddesignconfigurations,(ii)integrateddesignwithflexibilityandinherentsafetyconsiderations,and(iii)simultaneous designandexplicitmodelpredictivecontroloptimizationtogenerateverifiable,operable, andoptimalintensifiedsystems.Multipleprocessdesignsolutionscanbedeliveredfrom theframeworkwiththetrade-offsbetweeneconomicandoperationalperformances.An integratedcomputer-aidedsoftwareprototypewillalsobedemonstratedtoautomatethe distinctsynthesisandoperabilitytoolsaswellastoimplementtheentireframework.
Tofacilitatethereaderstolearnandapplythetechniquestotheirresearchand/orindustrialproblemsofinterest,thebookisorganizedintothreeparts,respectivelyas Preliminaries, Methodologies,and CaseStudies.Inthisway,eachchapterwillfocusonacertain methodology,orapplicationtopic,consistingofthecorrespondingbasicprinciples,model formulation,solutionalgorithm,andstep-by-stepimplementationguidanceonkeyprocedures.Morespecifically:
Part 1:Preliminaries
Chapter 1 providesanoverviewoftheevolutionofmodularprocessintensificationdefinitionsandfundamentalprinciples.Anoverviewwillbegivenonthecurrentstatusof academicresearchandindustrialapplicationsregardingspecificmodularPItechnologies, includingbutnotlimitedtodividingwallcolumn,membrane-assistedseparation,pressureswingadsorption,etc.
Chapter 2 highlightssomerecentPSEadvancesformodularprocessintensification.Processsynthesismethods,particularlyhighlightingtheuseofphenomena-basedrepresentation,cansystematicallygeneratenovelprocesssolutions.Advancedoperabilityandcontrolstrategieswillalsobereviewedwhichaimtoensurefeasibleprocessoperationunder uncertainty.
Part 2:Methodologies
Chapter 3 introducesGMFfortherepresentationofchemicalprocesssystemsusingmodularphenomenabuildingblocks,whichlaysthefoundationforthisbooktodriveinnovation.Wewilldiscussindetailthemass/heatexchangemodularrepresentationconcepts, thekeyGMFsynthesisfeatures,andthedrivingforceconstraintsbasedontotalGibbsfree energychange.
Chapter 4 demonstratesGMFforprocesssynthesis,optimization,andintensification.We willpresenttheGMFsuperstructurenetworkwhichcancapturebothconventionaland novelprocessconfigurations,themathematicalmodelwhichisformulatedasamixedintegernonlinearprogrammingproblem,andthetailoredsolutionstrategywhichcan efficientlyscreenthecombinatorialdesignspace.
Chapter 5 extendsGMFasaunifiedapproachforprocessintensificationsynthesis,heat integration,andthermalcoupling.Wewilldiscusstheheattransferfeasibilityconstraints basedontemperaturegradient,whichrequiresnopre-postulationofstreamthermalpropertiesintheprocesssynthesisformulation.ExtensionsofGMFwithorthogonalcollocation willalsobedetailedtoenhanceintra-modulerepresentation.
Chapter 6 introducestheflexibilityanalysisapproachestoassessifadesignisfeasibleunderexpectedprocessuncertainties.Themathematicalformulationandsolutionalgorithm offlexibilitytestandflexibilityindexwillbehighlighted.Tosynthesizeflexibleprocesssystems,amulti-perioddesignapproachwillbepresented.
Chapter 7 discussesinherentsafetyanalysisattheconceptualdesignstage.Quantitative riskanalysisandinherentsafetyindices(e.g.,DowFire&ExplosionIndex,DowChemical ExposureIndex,SafetyWeightedHazardIndex)willbeintroducedanddemonstrated.
Chapter 8 talksaboutadvancedmodel-basedcontrolstrategies,withparticularemphasis onexplicit/multi-parametriccontrol.WewillalsointroducethePAROC(PARametricOptimizationandControl)frameworkwhichisanintegratedframeworkandsoftwareplatform forthedesignandcontroloptimizationofcomplexprocesssystems.
Chapter 9 highlightsintegratedprocessintensificationsynthesiswithoperability,safety, andcontrolconsiderations.WewillpresentaholisticSYNOPSISframework,standingfor SYNthesisofOperableProcesSIntensificationSystems.Leveragingtheaboveintroduced synthesisandoperabilitystrategies,theframeworkcansystematicallyandconsistentlyaddresssteady-stateanddynamicdesignandoperationinintensifiedprocesses.
Part 3:Casestudies
Chapter 10 appliesGMFwithattainableregion-basedtheorytoquantitativelyidentifythe performancelimitsandtodevelopanenvelopeofdesignsolutionsforreaction/separation systems,priortoestablishinganyspecificprocessdesigns.Theapproachwillbeshowcasedviaacasestudyonolefinmetathesisforbuteneandhexeneproduction.
Chapter 11 addressessimultaneoussolventselectionandprocessintensificationsynthesisusingGMF.Physicalpropertymodelsareexplicitlyincorporatedinthesynthesismodel formulationtoassesssolventperformanceinfacilitatingseparation.Arepresentative ethanol-waterseparationcasestudywillbepresented,consideringtheuseofanionicliquidsolventcandidate.
Chapter 12 showcasesGMFonsynthesizingheterogeneousmulti-componentseparation systems,withparticularinterestinexploringtheuseofdividingwallcolumns.Conventionalornovelprocessstructures,suchastwo-columnsequencesanddividingwall columns,canbesystematicallygeneratedwithoutpre-postulationofequipmentdesign.
Chapter 13 performsrigorousmodel-basedanalysestowardsafundamentalunderstandingofoperability,safety,andcontrolchallengesinprocessintensificationandmodular designs.Comparativeexampleswillbepresentedtoshowcasetheprosandconsinintensifiedandmodularsystemsversustheirconventionalcounterpartsfromoperational aspects.
Chapter 14 demonstratestheintegratedSYNOPSISframeworktodeliververifiable,operable,andintensifiedsystemsthroughamethyltert-butyletherproductioncasestudy.The approachcansystematicallyintegratedesignandoperabilityconsiderationsatdifferent stages(i.e.,phenomena-basedsynthesis,steady-statedesign,controloptimization).
Chapter 15 presentsasoftwareprototypebasedontheSYNOPSISframework.Theprototypecomprises:(i)ProcessIntensificationSynthesisSuite–togeneratepromisingprocess configurationsbasedonGMF,(ii)OperabilityandControlSuite–toensuretheactualoperationalperformanceoftheresultingintensifiedsystems,and(iii)ProcessIntensification Modellibrary–withspecializedsteady-stateanddynamicPImodels.