利用aspenplus进行物性参数的估算

1、1纯组分物性常数的估算1.1、乙基2-乙氧基乙醇物性的输入由于AspenPlus软件自带的物性数据库中很难查乙基2-乙氧基乙醇的物性参数,使模拟分离、确定工艺条件的过程中遇到困难,所以采用物性估算的功能对乙基2-乙氧基乙醇计算。已知:最简式：（c6H4o3）分子式：（CH3-CH2-O-CH2-CH2-O-CH2-CH2-OH）沸点：195C1.2、具体模拟计算过程乙基2-乙氧基乙醇为非库组分，其临界温度、临界压力、临界体积和临界压缩因子及理想状态的标准吉布斯自由能、标准吉生成热、蒸汽压、偏心因子等一些参数都很难查询到，根据的已知标准沸点TB,可以使用aspenplus软件的Estimatio

2、nInputPureComponent（估计输入纯组分）对纯组分物性的这些参数进行估计。为估计纯组分物性参数，则需在Data（数据）菜单中选择Properties（性质）在DataBrowserMenu（数据浏览菜单）左屏选择Estimation（估计）然后选Input输入）在Setup设置）表中选择Estimatio估计）选项，IdentifyingParameterstobeEstimate识（别估计参数单击PureCompone组分页在PureComponent中选择要用Parameter参数）列表框估计的参数在Component（组分）列表框中选择要估计所选物性的组分如果要为多组分估计

3、戶1Setup-DataBrowser # 选择物性可单独选择附加组分或选择All（所有）估计所有组分的物性在每个组分的Method（方法）列表框中选择要使用的估计方法可以规定一个以上的方法。具体操作过程如下：1、打开一个新的运行，点击Date/SetupSetupSpecifications-DataBrowserSpecificationsEl刮乖匚回阪Fl圈回3;1+1;.;1;/Li田山.i殳金LJ-J_J-_|-_|、-1讷IBs5t0_JM4l8SpecificationsSimulationOptionsStreamClassSubstreamsUnits-SetsCustomU

4、nitsReportOptionsStreamsBio匚辰Reactions匚omfETg导nc*FlowsheetingOptionsModelAnalysisToolsEOConfigurationTszttcappsarc-nsacJipips-cith*3r*pc-r:ziL*.Sse-Help.Global|Description|AccountingDiagnostics|Title:UnisofrriBssuiementGlobalsettingsInputdata:Runtppe:uiputresults:Flowbasis:UsefrffiwatercalculationsI

5、nputmodeStreamclass:Ambiertpressue:Ambiert怕rnp.:Valdpliases:ENGTENGTFlowshBetSteadyEtaleTCONVENTMoleTFT50|FTT戶1Setup-DataBrowser #InputComplete2、在Setup/Specifications-Global页上改变RunType位propertyEstimation&5elup耳創希刃Q1M1海a佥佥-nDI-I-曰田曰dzsetupComponentsPropertiesFlowshe&tingOptionsResultsSummary/GloAl|VD

6、escription|Accounting|DiagnosticsTile:|纯组分物性番埶的估算UnitsofmeaaurEfiriEntMETCBiTMETTInpjtdafa:DulpiJresi-lts:RunbpePrcpfiftpEslimatidn审Inputmode：Steadi-StateTStreamclass:CONWN_Flowbasis:IdoeAmbientpressure:14.B9595|siT4Ambienttemp.:50IvValidphases：:GlobalsettingsLlefree(AiatercalculaticnsD:ZEii.ltflowb

7、sisicrthsSee-drip.InputComplete虫3、在Components-specificationsSelection页上输入乙基2-乙氧基乙醇组分，将其ComponentID为DIMER4、在Properties/MolecularStructure-ObjectManager上，选择DIMER，然后点Edit # #5、在Gageneral页上输入乙基2-乙氧基乙醇的分子结构PrnpertiKMol&rularStructureDIMER-DataBrcnvcerDIMEH3自lE2牛I|Al2121屬I辭Setup庄卤Ccmponent白“刚Propely-ya田：.

8、+!,m:SetupComponents.S.00口.3PropszHtieaT|ProperlyMethodsEctimaficn母Input涉Compare|Results|匚ompareResultsMolecularGtrudiuireParametersataAdvancedFlcv/s-heetingOp：icosResultsummsryInputComplete/Setup|Fr=ComponertrDcpmdent|BinaryUNIFACGroup|Eslimabcn口pdonsrDonotestimatearyparameters*或!nm旦创埋也卫可型世边CEstima

9、teselBzIedparameteis厂PararrelertjrpesFPuiecampcrentsedefZiaiarmetersPRjie皿mpefenttennpBrafturedBpendertpropmitycor-elatmpaairieter?P0inarjjintefactionparanreterspNIFACgicxpparametei?9、运行该估算，并检查其结果。估算结果自动写入到窗体文件中 #其模拟结果如下：PropertynameParameterEstimatedvalueUnitsMethodMOLECULARWEIGHT分子量MV134、1756FORMU

10、LACRITICALTEMPERATURE临界温度TC627.594188KJOBACKCRITICALPRESSURE临界压力PC3318184.71N/SQMJOBACKCRITICALVOLUME临界体积VC0.4265CUM/KMOLJOBACKCRITICALCOMPRES.FAC临界压缩因子ZC0.27121482DEFINITIIDEALGASCPAT300K理想气体CP177504.906J/KMOL-KBENSONAT500K264294.092J/KMOL-KBENSONAT1000K386292.527J/KMOL-KBENSONSTD.HT.OFFORMATION标准吉

11、布斯自由能DHFORM-564698000J/KMOLBENSONSTD.FREEENERGYFORM标准吉生成热DGFORM-347180000J/KMOLJOBACKVAPORPRESSUREATTB蒸汽压101318.723N/SQMRIEDELAT0.9*TC1080313.99N/SQMRIEDELATTC3318184.71N/SQMRIEDELACENTRICFACTOR偏心因子OMEGA0.92834051DEFINITIHEATOFVAPATTB汽化焓DHVLB53706714.1J/KMOLDEFINITILIQUIDMOLVOLATTB液体mol体积VB0.1094949

12、8CUM/KMOLGUNN-YAMSOLUBILITYPARAMETER溶解度参数DELTA25451.023(J/CUM)*.5DEFINITIUNIQUACRPARAMETERUNIQUACR参数GMUQR5.29070534BONDIUNIQUACQPARAMETERUNIQUACQ参数GMUQQ4.612BONDIPARACHOR等张比容PARC325.3PARACHORLIQUIDCPAT298.15K液体291996.108J/KMOL-KRUZICKAATTB443532.586J/KMOL-KRUZICKA2与温度相关的纯组分物性参数的估算利用aspenplus对乙基2-乙氧基

13、乙醇与温度相关的纯组分物性参数的估算，过程与纯组分物性参数的估算过程一样，只是在过程中选择EstimationInputT-Dependent（估计输入受温度影响参数），计算受温度影响的物性的参数。其操作过程与纯组分物性参数一样，在组分物性结果点击T-Dependent，可以看到温度相关的物性参数：耳匪耳闕|曲|N*|二1Parameiers3*1+1画DamAdvancedInput匚ompereRfrSUltCCompareResultsPureCamponerJtTdependentBinaryUNFACGiaupFormula网HMCI3RunComponenl:|DIMEFi|7|R

14、&sLih囚L.囚Mo-lecularStructurePropertiesEistimationR.ssults-DateErowssr田宝J5etup由卫Components白卫PropertiesPropertyMethcds:BZ1Estimaticn由划由划E-_|由Flov/sheetingOptionsi白血IR.Kult5SummaryPropertyNamePerriielBrE$bmaledvalueUnitsMethodIDEALGA5HEATWPAOTVCPIE-1M11.ZEeKJ/KMDL-KBENSON且I619.0510954Z15B971C60.0001763

15、60026011on36029.227.36080E81.5/APORFflESSUR匚FDWJT11009262K.N/SQMRIEDEL-12eiapps-arbf-asJipactc-4tkrrspcrtf:1e.St?Nc-lp.InputComplete3、在Components、specifications、Selection页上输入乙基2-乙氧基基乙醇组分,将其ComponentID为DIMER #4、引入第二组分H20IComponentESpecifications-DataErov/sar|粉SpeaFcaticns耳刮調匚Q|*|莎Pp|口|綁|祠E-si由！!ri.ff

16、li田：田；由；由!sSetupSpecificationsAssay/BlendLight-EndPropertiPcrtroCharacierizationPiseudo匚口mponenAtlr-CompsHenryCompsUNIFA匚EmupsComp-3roup&Comp-LiM5PropertiesStreamsBlocksReactionsConvergenceFlov/sheetingOptionsModelAnalysisToolsEOConfigurationF?KultESummaryInputComplete/Sclco-tionPstrdeum|bkincorfYWf

17、ticral/DatienksCcmponenlIDEompcrentnameFormulaDIMERCon/enlionalH20Convcnli口nisiWATER20DefinecoTipcnenlsFhdEkewizardUserDclincdReuidcrReviewCcirpcei-a.:K.Iziataart:tsre:zirjsizxca33.ta.:-Exk5jentexithrCaEpDfiiz1：5aze&rr-smila.5esEeId5、在Properties/MolecularStructure-ObjectManager上，选择DIMER #6、在Gagenera

18、l页上输入乙基2-乙氧基乙醇的分子结构I口II冋ParamcrtcrsDataInputComplete?PropeftiMolecularStructureDIMER.-DataBrowser-J二岂岂-J-2J31I聊DIMERVIz*|斗|a|飯P|口I喇丽I型凹金“+二一_十“丄二-2J7l-n_J_J、1圉口0-:.出.：日-.:由；,.|+1.FA-:.曲SetupEomponentsPropsrtisESpecificafcionsPropertyMethodsEstimaticnMaleojlarStructureDIMERQAdvancedEtreamsBlocksReisc

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20、ter12345AtairiiipeCC0CC04AJtminunnber-domtpixcoirtspordencesensLk-tiruxfsu-czl-z-si.7、转到Properties/Parameters/PureComponentObjectManager上，点击“NEW” #点击“NEW”然后创建一个标量（Scalar）参数TB-1亍1PropertiesPararnetersPuneCornponent-EJctaBrcws-er刊PuieCompzriertZl#1畤I旦师NewPureComponentParameters厘创由：:4-l+lrr-TI-a-D口口.|+

21、1-.:11-:曰-.出丄Setup亡口mpanerrlsPropeiriiffs_JPursComponent三.卫BinaryInteraction-_1EiKtra-l-tePair1Electralj-teTernaryJ_lUNIFCGroup|UNIFACGroupBinai齐_|ResultsSpecifcations口PropertyMethodSrEstimationMolecularStructureParamecEmE_lJAnaly&kProp-Set&1AdvancedBocksSire.amsRmctionsNameTypDbicclmrtaawSbl4attypf

22、lofparaacnpoaiiiitp-aircmQt棺ScRir厂I-d4pgnd.ntcorrgla*PHancoiiGdiition-alEntartimivmaoraccapt8、Properties/PureComponent，选定TB-1输入DIMER和H20的标准沸点（TB）195C、100C9、在properties页选择估计选项。点击estimationinput,选择Estimationonlytheselectedparameters，子菜单选择binaryinteractionparametersPropertiesEstimationInput-DataBrowser

23、亘亘亘百InputVEp|33111劃肝I创创包由自甲由-，ffiSetupComponentsPropertiesMlPropeirtyMethods阳Estimation炒Input妙Compare应ResultsP3CompareResultsMolecularStructureParametersDsataAdvanced/SetupFjreConpzmBrt|T-Dependent|JE；inaryUNIFACGroupEstimationoptionsDonotestimate日门yparametersUEstimateallmissingparametersVEstimateon

24、ltheselectedpcrameteisPcrametertipes厂Purecomponentscalarpefarnetsrs厂PureDzimpcinenttErnperature-deperdentpropertyconelatiDnparameters/Elnaryinteractionparameters厂UNIFCgroupperarretersE-Cj自圉FlowsheetngOptionsResultsSummaryRunStatusResultsAvailableBstiD3.1E-dhIytl：Eparan:tisr;you.spetifr.10、单击Binary（二

25、元）页，单击New（新建）然后规定要用Property（性质）列表框估计的参数，并且输入二元组，在Method列表框中选择要使用的估计方法 #运行该估算，并检查其结果。点击Binary页，查看估算结果。I1口perbecEEtimaiiDnIRBEulbs-DataErrwyrmrQResuh3二q|I53i3W*| # #RjteCarpenErtIT-DepErderiBhay!ri.GiapDjnpanenliConparenljqibibjMethodDIMERWATER-271Q1GB45G8.812S33UNIFACE$linatedbinary(Hidmelas町卤Setupjl卤Components日-站PrcperliES匚JPiopertyMethods日圉Esiimanioni书Input?也Compare-|gResults13CompareR.esult&田汕口ItcuhrStructure日卤laramEtesTE:口D