Aspen_Polymer.pdf

Aspen_Polymer.pdf

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AspenPolymersPlus2004.1Examples&ApplicationsContents2ContentsINTRODUCINGASPENPOLYMERSPLUS.10GENERALINFORMATION.11AboutThisManual.11Copyright.12RelatedDocumentation.13TECHNICALSUPPORT.14OnlineTechnicalSupportCenter.14PhoneandE-mail.15A1CREATINGASIMULATIONMODEL.16CreatingaNewRun.17CreatingtheProcessFlowsheet.17PlacingBlocksandStreams.18RenamingBlocksandStreams.18SpecifyingSetupandGlobalOptions.19EnteringaSimulationTitle.19DefiningUnit-Sets.19EnteringaSimulationDescription.20DefiningReportOptions.20SpecifyingOtherSimulationOptions.20SpecifyingComponents.21CharacterizingPolymers.21SpecifyingPhysicalProperties.22SpecifyingFeedStreams.23SpecifyingKinetics.24ModifyingReactions.25SpecifyingGelEffect.26DefiningtheUnitOperationBlock.27EnteringBlockSpecifications.27ImprovingConvergence.28OverridingGlobalValues.29Contents3EnteringMixerSpecifications.29RunningtheSimulation.29ExaminingSimulationResults.30InputSummary.31PlottingDistributions.33CreatingLiveDistributionPlots.34ViewingPlotsforMultipleSimulations.36PastingandLinkingBetweenAspenPolymersPlusandExcel.37SavingtheRunandExiting.38A2PREDICTINGPHYSICALPROPERTIES.39DefiningtheSimulation.40CreatingaNewRun.40SpecifyingSetupandGlobalOptions.41SpecifyingandCharacterizingComponents.41SpecifyingPhysicalProperties.42DefiningMolecularStructure.43SpecifyingMassFractionCrystallinity.44CreatingPropertySets.44CreatingPropertyTables.45RunningtheSimulationandExaminingtheResults.46InputSummary.48References.49A3REGRESSINGPROPERTYPARAMETERS.50DefiningtheSimulation.50CreatingaNewRun.51SpecifyingSetupandGlobalOptions.51SpecifyingandCharacterizingComponents.52SpecifyingPhysicalPropertyMethod.53EnteringExperimentalData.53SpecifyingaRegressionCase.56SpecifyingPhysicalPropertyParameters.57RunningtheSimulationandExaminingtheResults.58InputSummary.59References.61Contents4A4FITTINGKINETICPARAMETERS.62DefiningtheSimulation.63CreatingaNewRun.63CreatingtheProcessFlowsheet.63SpecifyingSetupandGlobalOptions.65SpecifyingandCharacterizingComponents.66SpecifyingPhysicalProperties.67SpecifyingPolymerizationKinetics.68SupplyingProcessInformation.71SpecifyingDataRegression.72RunningtheSimulationandExaminingtheResults.76InputSummary.78A5FRACTIONATINGOLIGOMERS.81DefiningtheSimulation.81CreatingaNewRun.82CreatingtheProcessFlowsheet.82SpecifyingSetupandGlobalOptions.83SpecifyingandCharacterizingComponents.84SpecifyingPhysicalProperties.86SupplyingProcessInformation.88RunningtheSimulationandExaminingtheResults.90InputSummary.91References.93A6CALCULATINGEND-USEPROPERTIES.94DefiningtheSimulation.94CreatingaNewRun.95CreatingtheProcessFlowsheet.95SpecifyingSetupandGlobalOptions.96SpecifyingandCharacterizingComponents.97SpecifyingPhysicalProperties.98SupplyingProcessInformation.99CreatingaSensitivityTable.100RunningtheSimulationandExaminingtheResults.101InputSummary.102References.103Contents5SECTIONB-USERMODELS.104InstallingPolymerUserModelLibrary.105B1FOUR-PHASEEQUILIBRIUMTP-FLASH.106MultiphaseTPFlash.107InstallingtheFour-PhaseFlashModel.108CreatingaWorkingDirectory.108DevelopingaProprietaryModel.108OpeningtheModel.109RunningtheExample.109ExampleFour-PhaseFlashModel.109InputSummary.110StreamReport.112References.113B2POLYMERFRACTIONATIONALGORITHM.114InstallingthePolymerFractionationExamples.115CreatingaWorkingDirectory.115DevelopingaProprietaryModel.115OpeningtheModel.115SpecifyingPseudo-Componenets.116RunningtheExample.116ExamplePolymerFractionationModel-PolFrac1.116InputSummary.117StreamReport.120ExamplePolymerFractionationModel-PolFrac2.124InputSummary.126StreamReport.128References.130B3USER-SPECIFIEDMOLECULARWEIGHTDISTRIBUTIONFORFEEDSTREAMS.131InstallingtheUser-SpecifiedMWDModel.131CreatingaWorkingDirectory.132DevelopingaProprietaryModel.132OpeningtheModel.132EnteringUser-SpecifiedMWD.133AddingComponents.134RunningtheExample.135ExampleUser-SpecifiedMWDModel.135Contents6InputSummary.136StreamReport.138B4ASPENPOLYMERSPLUS-PREDICIINTERFACE.139DevelopingaProprietaryModel.140OpeningtheModel.140MappingtheComponents.141SpecifyingStreamFlash.143RunningtheExample.144ExamplePrediciFourCSTRModel.145Results.146InputSummary.146StreamReport.148C1POLYSTYRENEBULKPOLYMERIZATIONBYTHERMALINITIATION.150AboutThisProcess.150ProcessDefinition.151ProcessConditions.151PhysicalPropertyModelsandData.152Reactors/Kinetics.152ProcessStudies.153SelectedSimulationResults.157SimulationStreamSummary.160References.161C2POLYSTYRENEWITHSTYRENEMONOMERDISTILLATION.163AboutThisProcess.163ProcessDefinition.164ProcessConditions.164PolymersandSegments.165PhysicalPropertyModelsandData.165Reactors/Kinetics.166Inhibitor.166ProcessStudies.166SelectedSimulationResults.171SimulationStreamSummary.173References.176C3EXPANDEDPOLYSTYRENESUSPENSIONPOLYMERIZATION.177AboutThisProcess.177Contents7ProcessDefinition.178ProcessConditions.179PhysicalPropertyModelsandData.180Reactors/Kinetics.180ProcessStudies.181SelectedSimulationResults.185References.186C4STYRENEETHYLACRYLATEFREE-RADICALCOPOLYMERIZATIONPROCESS187AboutThisProcess.187ProcessDefinition.188ProcessConditions.188Reactors/Kinetics.189ParameterRegression.190ProcessStudies.194SelectedSimulationResults.198References.202C5STYRENEBUTADIENEEMULSIONCOPOLYMERIZATIONPROCESS.203AboutThisProcess.203ProcessDefinition.204ProcessConditions.204PhysicalPropertyModelsandData.206Reactors/Kinetics.206ProcessStudies.207SelectedSimulationResults.211References.214C6STYRENEBUTADIENEIONICPOLYMERIZATIONPROCESSES.215AboutThisProcess.215ProcessDefinition.216ProcessConditions.217Kinetics.217ProcessStudies.218SelectedSimulationResults.220C7HIGH-DENSITYPOLYETHYLENEHIGHTEMPERATURESOLUTIONPROCESS223AboutThisProcess.223ProcessDefinition.224Contents8ProcessConditions.224Reactors/Kinetics.225ProcessStudies.226SelectedSimulationResults.232SimulationStreamSummary.236References.241C8LOW-DENSITYPOLYETHYLENEHIGHPRESSUREPROCESS.242AboutThisProcess.242ProcessDefinition.243ProcessConditions.243ProcessConditions.244PhysicalPropertyModelsandData.245ProcessStudies.245SelectedSimulationResults.250SimulationStreamSummary.253References.259C9NYLON6CAPROLACTAMPOLYMERIZATIONPROCESS.261AboutThisProcess.261ProcessDefinition.263ProcessConditions.264PhysicalPropertyModelsandData.264ReactionKinetics.265ProcessStudies.270SelectedSimulationResults.275SimulationStreamSummary.277References.279Contents9C10METHYLMETHACRYLATEPOLYMERIZATIONINETHYLACETATE.280AboutThisProcess.280ProcessDefinition.281ProcessConditions.281Reactors/Kinetics.282ProcessStudies.282SelectedSimulationResults.285References.289C11POLYPROPYLENEGASPHASEPOLYMERIZATIONPROCESSES.290AboutThisProcess.290ProcessDefinition.292ProcessConditions.293PhysicalPropertyModelsandData.294Reactors/Kinetics.294ProcessStudies.295SelectedSimulationResults.300SimulationStreamSummary.300References.308INDEX.309IntroducingAspenPolymersPlus10IntroducingAspenPolymersPlusAspenPolymersPlusisageneral-purposeprocessmodelingsystemforthesimulationofpolymermanufacturingprocesses.Themodelingsystemincludesmodulesfortheestimationofthermophysicalproperties,andforperformingpolymerizationkineticcalculationsandassociatedmassandenergybalances.AlsoincludedinAspenPolymersPlusaremodulesfor:

CharacterizingpolymermolecularstructureCalculatingrheologicalandmechanicalpropertiesTrackingthesepropertiesthroughoutaflowsheetTherearealsomanyadditionalfeaturesthatpermitthesimulationoftheentiremanufacturingprocesses.Thiscasebookisacompilationofsimulationexamples,usermodels,andindustrialapplicationexamples.Note:

SomeofthesimulationsdescribedinthisbookrequireFortranfiles.Thesearefoundinthesamelocationasthesimulationfiles（xmporappsub-directoryoftheGUIinstallationdirectory）.YoumustcompiletheaccompanyingFortranbeforerunningthefiles.GeneralInformation11GeneralInformationAboutThisManualTheAspenPolymersPlusExamples&ApplicationsCasebookisdividedintothreesections:

SectionASimulationExamplesprovidesstep-by-stepinstructionsforusingAspenPolymersPlustobuildanduseapolymerprocesssimulationmodel.Topicsinclude:

CreatingasimulationmodelPredictingphysicalpropertiesRegressingpropertyparametersFittingkineticparametersFractionatingoligomersCalculatingend-usepropertiesSectionBUserModelsprovidesstep-bystepinstructionsforusingandcustomizingcurrentlyavailableUser2models.Topicsinclude:

Four-phaseequilibriumTP-FlashPolymerfractionationalgorithmUser-specifiedmolecularweightdistributionforfeedstreamsAspenPolymersPlusPrediciinterfaceSectionCApplicationExamplespresentscommonindustrialprocessesanddescribeshowtosimulatethereactorsectionofspecificpolymerproductionprocesses.Afewoftheapplicationexamplesdescribeacompleteplantflowsheet,andothersfocusonphysicalpropertyrepresentation.Topicsinclude:

PolystyrenebulkpolymerizationbythermalinitiationPolystyrenewithstyrenemonomerdistillationExpandedpolystyrenesuspensionpolymerizationStyreneethylacrylatefree-radicalcopolymerizationprocessStyrenebutadieneemulsioncopolymerizationprocessStyrenebutadieneionicpolymerizationprocessesHigh-densitypolyethylenehightemperaturesolutionproces