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ChemicalEngineeringProcess Simulation

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ChemicalEngineering ProcessSimulation

SecondEdition

DepartmentofChemicalandEnvironmentalEngineering/Centreof ExcellenceforGreenTechnologies,UniversityofNottinghamMalaysia, Semenyih,Selangor,Malaysia

Elsevier

Radarweg29,POBox211,1000AEAmsterdam,Netherlands TheBoulevard,LangfordLane,Kidlington,OxfordOX51GB,UnitedKingdom 50HampshireStreet,5thFloor,Cambridge,MA02139,UnitedStates

Copyright 2023ElsevierInc.Allrightsreserved.

Nopartofthispublicationmaybereproducedortransmittedinanyformorbyanymeans, electronicormechanical,includingphotocopying,recording,oranyinformationstorage andretrievalsystem,withoutpermissioninwritingfromthepublisher.Detailsonhowto seekpermission,furtherinformationaboutthePublisher’spermissionspoliciesandour arrangementswithorganizationssuchastheCopyrightClearanceCenterandtheCopyright LicensingAgency,canbefoundatourwebsite: www.elsevier.com/permissions .

Thisbookandtheindividualcontributionscontainedinitareprotectedundercopyrightby thePublisher(otherthanasmaybenotedherein).

Notices

Knowledgeandbestpracticeinthis fieldareconstantlychanging.Asnewresearchand experiencebroadenourunderstanding,changesinresearchmethods,professionalpractices,ormedicaltreatmentmaybecomenecessary.

Practitionersandresearchersmustalwaysrelyontheirownexperienceandknowledgein evaluatingandusinganyinformation,methods,compounds,orexperimentsdescribed herein.Inusingsuchinformationormethodstheyshouldbemindfuloftheirownsafety andthesafetyofothers,includingpartiesforwhomtheyhaveaprofessionalresponsibility.

Tothefullestextentofthelaw,neitherthePublishernortheauthors,contributors,or editors,assumeanyliabilityforanyinjuryand/ordamagetopersonsorpropertyasamatter ofproductsliability,negligenceorotherwise,orfromanyuseoroperationofanymethods, products,instructions,orideascontainedinthematerialherein.

ISBN:978-0-323-90168-0

ForinformationonallElsevierpublicationsvisitourwebsiteat https://www.elsevier.com/books-and-journals

Publisher: SusanDennis

AcquisitionsEditor: AnitaKoch

EditorialProjectManager: JudithClarissePunzalan

ProductionProjectManager: PaulPrasadChandramohan

CoverDesigner: VickyPearsonEsser

TypesetbyTNQTechnologies

Dedication

TheeditorandauthorDominicFoowould liketodedicatethisbooktohiswife CeciliaandtheirkidsIrene,Jessica,and Helena.Hewouldalsoliketodedicate thisbooktohisstudentswhojoinhis processsimulationclassesatthe UniversityofNottinghamMalaysia.

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Basicsofprocesssimulation

1. Introductiontoprocesssimulation

DominicC.Y.FooandRafilElyas

1.1Processdesignandsimulation

2. Registrationofnewcomponents

DennyK.S.Ng,ChienHwaChongand NishanthChemmangattuvalappil

2.1Registrationofhypotheticalcomponents

3. Physicalpropertyestimationandphasebehavior forprocesssimulation

RafilElyas

3.1Chemicalengineeringprocesses 58

3.1.1Inletseparator58

3.1.2Heatexchanger59

3.1.3Gascompressor59

3.2Thermodynamicprocesses 60

3.2.1Characteristicthermodynamicrelationships61

3.2.2Maxwellrelationships62

3.3Equationsofstate 63

3.3.1Theidealgaslaw(c.1834)63

3.3.2Correctionstotheidealgaslaw (cubicequationsofstate)63

3.4Liquidvolumes 67

3.5Viscosityandotherproperties 69

3.6Phaseequilibria 69

3.6.1Vaporphasecorrection71

3.6.2Liquidphasecorrections72

3.6.3Bringingitalltogether74

3.7Flashcalculations 75

3.7.1“MESH”equations76

3.7.2Bubblepointflash77

3.7.3Dewpointflash77

3.7.4Two-phasepressure temperatureflash78

3.7.5Otherflashroutines78

3.8Phasediagrams 79

3.8.1Pressure temperaturediagramsofpurecomponents andmixtures79

3.8.2Retrogradebehavior83

3.9Conclusions 84

4. Simulationofrecyclestreams

DominicC.Y.Foo,SiewhuiChong andNishanthChemmangattuvalappil

4.1Typesofrecyclestreams 87

4.2Tipsinhandlingrecyclestreams 88

4.2.1Analyzetheflowsheet88

4.2.2Provideestimatesforrecyclestreams90

4.2.3Simplifytheflowsheet90

4.2.4Avoidoverspecifyingmassbalance91

4.2.5Checkfortrappedmaterial92

4.2.6Increasenumberofiterations92

4.3Recycleconvergenceandaccelerationtechniques

PartII

UniSimdesign

5. BasicsofprocesssimulationwithUniSimdesign DominicC.Y.Foo

5.1Exampleon n-octaneproduction

5.2Stage1:basicsimulationsetup

5.3Stage2:modelingofreactor

5.4Stage3:modelingofseparationunit

5.5Stage4:modelingofrecyclesystem

6. Designandsimulationofdistillationprocesses NishanthChemmangattuvalappilandJiaWenChong

6.1Fundamentalsofdistillationcalculations

6.2Distillationcolumnsimulation

6.3Debutanizerexample

6.3.1Settinguptheproblem128

6.3.2Operatingpressureselection130

6.3.3Effectofpressureonrelativevolatility130

6.3.4Effectofpressureonutilityselection131

6.4Preliminarydesignusingshortcutdistillation

6.5Rigorousdistillationcolumndesign

7. Modelingandoptimizationofseparationandheating mediumsystemsforoffshoreplatform DominicC.Y.Foo,RaymondE.H.OoiandPitchaimuthuDiban

7.1Oilandgasprocessingfacilityforoffshoreplatform

7.2Modelingofoilandgasprocessingfacilities

7.3Processoptimizationofheatingmediumsystems

PartIII

Symmetry

8. BasicsofprocesssimulationwithSymmetry

NurainShakinaRoslizam,AbdulRahimNorman, ShahrulAzmanAbidinandZulfanAdiPutra

8.1Exampleon n-octaneproduction

8.2Establishingthethermodynamicmodel

8.3Processmodeling

8.3.1Definingreactorinletfeedstreams160

8.3.2Modelingofreactor161

8.3.3Modelingofseparationunits163

8.3.4Modelingofrecyclesystems168 8.4Conclusions

9. Processmodelingandanalysisofanaturalgas dehydrationprocessusingtri-ethyleneglycol (TEG)viaSymmetry

SitiNurfaqihahAzhari,NoorhidayahBtHusseinand ZulfanAdiPutra

9.1Introduction

9.2Processdescription

9.3Processsimulation

9.3.1Thermodynamicmodelandfeedstreamspecification183

9.3.2Basecasesimulation184

9.4DewpointevaluationwithCaseStudytool

10. Basicsofbatchprocesssimulationwith SuperProDesigner

DominicC.Y.Foo 10.1Basicstepsforbatchprocesssimulation

10.4Settingforvesselprocedure

11. Modelingofcitricacidproductionusing SuperProDesigner

12.3Basecasesimulationmodel

aspenONEengineering

13. BasicsofprocesssimulationwithAspenHYSYS

NishanthChemmangattuvalappil,SiewhuiChongand DominicC.Y.Foo

14. Processsimulationanddesignforacetaldehyde production

LikYinNg,JieYiGoo,RebeccaLimandMijndertVanderSpek

14.2.1Simulationsetup296

14.2.2Processflowsheeting297 14.3Processanalysis/potentialprocessenhancement

14.3.2Operatingtemperatureofflashseparator306

15. Dynamicsimulationforprocesscontrolwith AspenHYSYS

RafilElyas

15.2.1Steady-stateanddynamicmodels311 15.2.2Dynamicmodelusage311

15.3.1Hold-up312

15.3.2Pressure-flowhydraulics314

15.3.3Dynamicmodelinformationrequirements317

15.3.4SettingupadynamicmodelinAspenHYSYS319

15.4ConstructingadynamicmodelinHYSYS

15.4.1Steady-stateprocessmodeling323

15.4.2Settingupdynamicparametersinthesteady-state environment325

15.4.3Transitioningtodynamics333

15.5Usingadynamicmodelforprocesscontroltuning 334

15.5.1Singleloopfeedbackcontroloverview335

15.5.2Settingupthetuningscenario336

15.5.3Runningthecasestudies336

15.5.4Othertuningstrategies338

16. BasicsofprocesssimulationwithAspenPlus

16.1Exampleon n-octaneproduction

16.1.1Stage1:simulationsetupinpropertiesenvironment344

16.1.2Stage2:modelingofreactorinSimulation environment344

16.1.3Stage3:modelingofseparatorinSimulation environment348

16.1.4Stage4:modelingofrecyclingintheSimulation environment350

16.1.5Stage5:simulationofheatintegrationscheme357

17. Designandevaluationofalternativeprocessesfor themanufacturingofbio-jetfuel(BJF)intermediate Bor-YihYu

17.1Introduction

17.2.1Componentsandphysicalproperties363

17.2.2Reactionkineticsofthealdolcondensationreaction364

17.2.3EconomicevaluationandCO2 emissionanalysis365 17.3Processdevelopment 367

17.3.1Scheme1367

17.3.2Scheme2371 17.3.3Scheme3373

17.3.4Aldolcondensationprocess376

17.4Processanalysis 379

17.4.1Economicevaluation379

17.4.2CO2 emissionanalysis381 17.4.3FutureprospectsinBJFproduction381

18. ProductionofdiethylcarbonatefromdirectCO2 conversion

Bor-YihYu,Pei-JhenWu,Chang-CheTsaiandShiang-TaiLin

18.2.1Physicalproperties392

18.2.2Reactionpathwayandkineticexpression397

18.2.3Basisforevaluatingtheprocesseconomicsandcarbon emission399

18.3ThedirectCO2-to-DECprocess

18.3.1Processdevelopment402 18.3.2Optimization404 18.4Techno-economicandCO2 emissionanalysis

A.1.Parametersforpure-componentproperties413

A.2.BinaryinteractionparametersfortheNRTLmodel420

A.3.ParametersforHenry’sconstantequation(temperaturein C)422

19. Multiplatformoptimizationonunitoperationand processdesigns

VincentiusSuryaKurniaAdi

19.1Introduction

19.2AspenPlusautomationinterface

19.3COMobjectsinMATLAB

19.4AspenSimulationWorkbook(ASW)

19.5Multiplatformoptimization

19.5.1Casestudy dichloro-methanesolventrecovery system432

19.5.2Sensitivityanalysiswithautomationinterfacein MATLAB435

19.5.3Multiobjectiveandmultilevelproblemunder multiplatformoptimizationwithautomation interfaceinMATLAB439

19.5.4Sensitivityanalysiswithautomationinterface inexcelusingASW440

20. Flexibledesignstrategyforprocesscontrollability

VincentiusSuryaKurniaAdi

20.1Introduction

20.2Flexibilityindexmodel

20.3AspenPlusRCSTRmodulecasestudy

20.4VertexmethodsforcalculatingFIofRCSTR

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Contributors

AbdulRahimNorman,PETRONASGroupTechnicalSolutions,ProcessSimulation andOptimization,KualaLumpur,Malaysia

AlexandrosKoulouris,DepartmentofFoodScienceandTechnology,International HellenicUniversity,AlexanderCampusSindos-Thessaloniki,Greece

Bor-YihYu,DepartmentofChemicalEngineering,NationalTaiwanUniversity,Taipei, Taiwan

Chang-CheTsai,DepartmentofChemicalEngineering,NationalTaiwanUniversity, Taipei,Taiwan

ChienHwaChong,DepartmentofChemicalandEnvironmentalEngineering,UniversityofNottinghamMalaysia,Semenyih,Selangor,Malaysia

DennyK.S.Ng,Heriot-WattUniversityMalaysia,Putrajaya,Malaysia

DominicC.Y.Foo,DepartmentofChemicalandEnvironmentalEngineering/Centreof ExcellenceforGreenTechnologies,UniversityofNottinghamMalaysia,Semenyih, Selangor,Malaysia

JiaWenChong,UniversityofNottinghamMalaysia,Semenyih,Selangor,Malaysia

JieYiGoo,Heriot-WattUniversityMalaysia,Putrajaya,WilayahPersekutuanPutrajaya,Malaysia

JohnFrederickD.Tapia,DeLaSalleUniversity,Manila,Philippines

LikYinNg,DepartmentofChemicalandPetroleumEngineering,FacultyofEngineering,TechnologyandBuiltEnvironment,UCSIUniversity,UCSIHeights, Cheras,KualaLumpur,Malaysia

MijndertVanderSpek,Heiort-WattUniversity,Edinburgh,UnitedKingdom

NishanthChemmangattuvalappil,UniversityofNottinghamMalaysia,Semenyih, Selangor,Malaysia

NoorhidayahBtHussein,PETRONASGroupTechnicalSolutions,ProcessSimulationandOptimization,KualaLumpur,Malaysia

NurainShakinaRoslizam,PETRONASGroupTechnicalSolutions,ProcessSimulationandOptimization,KualaLumpur,Malaysia

Pei-JhenWu,DepartmentofChemicalEngineering,NationalTaiwanUniversityof ScienceandTechnology,Taipei,Taiwan

PitchaimuthuDiban,Pand.aiPteLtd,Singapore

RafilElyas,EastOne-Zero-OneSdnBhd,ShahAlam,Selangor,Malaysia

xviii Contributors

RaymondE.H.Ooi,UniversityofNottinghamMalaysia,Semenyih,Selangor, Malaysia

RebeccaLim,Heriot-WattUniversityDubai,DubaiKnowledgePark,Dubai,United ArabEmirates

RuiMa,DepartmentofChemicalandEnvironmentalEngineering,Universityof NottinghamMalaysia,Semenyih,Selangor,Malaysia

ShahrulAzmanAbidin,PETRONASGroupTechnicalSolutions,ProcessSimulation andOptimization,KualaLumpur,Malaysia

Shiang-TaiLin,DepartmentofChemicalEngineering,NationalTaiwanUniversity, Taipei,Taiwan

SiewhuiChong,UniversityofNottinghamMalaysia,Semenyih,Selangor,Malaysia; Xodusgroup,Perth,Australia

SitiNurfaqihahAzhari,PETRONASGroupTechnicalSolutions,ProcessSimulation andOptimization,KualaLumpur,Malaysia

VincentiusSuryaKurniaAdi,DepartmentofChemicalEngineering,NationalChung HsingUniversity,Taichung,Taiwan

ZulfanAdiPutra,PETRONASGroupTechnicalSolutions,ProcessSimulationand Optimization,KualaLumpur,Malaysia

Acknowledgments

DominicFoowouldalsoliketoacknowledgehisformeradvisorsProfessor ZainuddinAbdulMananandProfessorRamlanAbdulAzizfortheirsupportin developingprocesssimulationskillsetsduringhisPh.D.studies.

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Howtousethisbook

Thisbookpresentssomeofthemostpopularcommercialsteady-stateprocess simulationsoftwareinthemarket.Itisbelievedthatthiswillbeagoodselflearningguideforstudentsandworkingprofessionalsinlearningprocess simulationsoftware,aswellasforuniversityinstructorswhoconductlectures onprocesssimulation.Eventhoughthechaptersareinterconnected,theyare mostlywrittenindependently;thisallowsreaderstoreadeachchapterwithout havingtoreadtheprecedingchapters.Note,however,thatthefourchaptersin Part1ofthebookserveasimportantguideonthevariousbasicprinciples behindallcommercialsimulationsoftware,e.g.,physicalpropertiesestimation (thermodynamicmodels),newcomponentregistration,recyclestreamsimulation,etc.Readersareencouragedtoreadthesechaptersbeforeproceedingto otherpartsofthebook(see Fig.1).Thisisparticularlyimportantfornovicein processsimulation.

Parts2 5ofthebookcoverfourdifferentfamiliesofcommercialsoftware inthemarket,i.e.,UniSimDesign,Symmetry,SuperProDesigner,and AspenONEEngineering.Eachofthesesoftwarehasanintroductorychapter (withstep-by-stepguide)toallownewusersinmasteringtheusageofthe software,beforegoingintoadvancedtopics. Table1 showsthelevelofdifficultiesforallchaptersinthisbook,inwhichthereadersmayrefertoin selectingthetopicforreading.

Apartfrombasicsimulationknowledgeandtheuseofsimulationtoolsin designingvariousproductionprocesses(e.g., n-Octane,bio-jetfuelintermediate,citricacid,diethylcarbonate,etc.),severaladvancedtopicsonprocess optimization(e.g.,heatingmediumsystemsforoffshoreplatform,naturalgas

FIGURE1 Suggestedflowinreadingthisbook.

TABLE1 Levelofdifficultyforeachchapter.

ChaptersLevel

Part1 Basicsofprocesssimulation

1IntroductiontoprocesssimulationBasic

2RegistrationofnewcomponentsBasic

3PhysicalpropertiesestimationforprocesssimulationBasic

4SimulationofrecyclestreamsBasic

Part2 UniSimdesign

5BasicsofprocesssimulationwithUniSimDesignBasic

6DesignandsimulationofdistillationprocessesAdvanced

7Modelingandoptimizationofseparationand heatingmediumsystemsforoffshoreplatform Advanced

Part3 Symmetry

8BasicsofprocesssimulationwithSymmetryBasic

9Processmodelingandanalysisofanaturalgas dehydrationprocessusingtriethyleneglycol(TEG) viaSymmetry Advanced

Part4 SuperProdesigner

10BasicsofbatchprocesssimulationwithSuperPro Designer Basic

11ModelingofcitricacidproductionusingSuperPro Designer Advanced

12Designandoptimizationofwastewatertreatment plant(WWTP)forthepoultryindustry Advanced

Part5 AspenONEengineering

13BasicsofprocesssimulationwithAspenHYSYSBasic

14Processsimulationanddesignofacetaldehyde production Advanced

15DynamicsimulationforprocesscontrolwithAspen HYSYS Advanced

16BasicsofprocesssimulationwithAspenPlusBasic

17DesignandEvaluationofalternativeprocessesfor themanufacturingofbio-jetfuel(BJF)intermediate Advanced

TABLE1 Levelofdifficultyforeachchapter. cont’d ChaptersLevel

18ProductionofdiethylcarbonatefromdirectCO2 conversion Advanced

19Multiplatformoptimizationonunitoperationand processdesigns Advanced

20FlexibledesignstrategyforprocesscontrollabilityAdvanced

dehydration)arealsoincludedinthisbook.Apartfromsteady-statemodeling, chaptersondynamicsimulationandprocesscontrollabilityarealsocovered.

Toassistreadersinbetterunderstanding,processsimulationfilesof allchaptersaremadeavailableonauthorsupportwebsite,whichisfound inthefollowingURL: https://www.elsevier.com/books-and-journals/bookcompanion/9780323901680.Foruniversityinstructors,thesolutionsfor variousexercisesineachchapterarealsomadeavailableinthepasswordprotectedauthorsupportwebsite: https://educate.elsevier.com/9780323901680, inwhichpermissiontoaccesswillbegrantedtouniversityinstructorswho adoptthebookfortheirlecture.

Itishopedthatthisbookwillserveasausefulguideforagoodlearning experienceinprocesssimulationknowledge.Havefuninyoursimulation exercises!

DominicC.Y.Foo updatedforsecondeditiononMay2022

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PartI

Basicsofprocess simulation

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