利用aspenplus進行物性參數(shù)的估算

1、1純組分物性常數(shù)的估算1.1、乙基2-乙氧基乙醇物性的輸入由于AspenPlus軟件自帶的物性數(shù)據(jù)庫中很難查乙基2-乙氧基乙醇的物性參數(shù),使模擬分離、確定工藝條件的過程中遇到困難,所以采用物性估算的功能對乙基2-乙氧基乙醇計算。已知:最簡式：（c6H4o3）分子式：（CH3-CH2-O-CH2-CH2-O-CH2-CH2-OH）沸點：195C1.2、具體模擬計算過程乙基2-乙氧基乙醇為非庫組分，其臨界溫度、臨界壓力、臨界體積和臨界壓縮因子及理想狀態(tài)的標準吉布斯自由能、標準吉生成熱、蒸汽壓、偏心因子等一些參數(shù)都很難查詢到，根據(jù)的已知標準沸點TB,可以使用aspenplus軟件的Estimatio

2、nInputPureComponent（估計輸入純組分）對純組分物性的這些參數(shù)進行估計。為估計純組分物性參數(shù)，則需在Data（數(shù)據(jù)）菜單中選擇Properties（性質）在DataBrowserMenu（數(shù)據(jù)瀏覽菜單）左屏選擇Estimation（估計）然后選Input輸入）在Setup設置）表中選擇Estimatio估計）選項，IdentifyingParameterstobeEstimate識（別估計參數(shù)單擊PureCompone組分頁在PureComponent中選擇要用Parameter參數(shù)）列表框估計的參數(shù)在Component（組分）列表框中選擇要估計所選物性的組分如果要為多組分估計

3、戶1Setup-DataBrowser # 選擇物性可單獨選擇附加組分或選擇All（所有）估計所有組分的物性在每個組分的Method（方法）列表框中選擇要使用的估計方法可以規(guī)定一個以上的方法。具體操作過程如下：1、打開一個新的運行，點擊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訥IBs5t0_JM4l8SpecificationsSimulationOptionsStreamClassSubstreamsUnits-SetsCustomU

4、nitsReportOptionsStreamsBio匚辰Reactions匚omfETg導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頁上改變RunType位propertyEstimation&5elup耳創(chuàng)希刃Q1M1海a僉僉-nDI-I-曰田曰dzsetupComponentsPropertiesFlowshe&tingOptionsResultsSummary/GloAl|VD

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

7、sisicrthsSee-drip.InputComplete蟲3、在Components-specificationsSelection頁上輸入乙基2-乙氧基乙醇組分，將其ComponentID為DIMER4、在Properties/MolecularStructure-ObjectManager上，選擇DIMER，然后點Edit # #5、在Gageneral頁上輸入乙基2-乙氧基乙醇的分子結構PrnpertiKMol&rularStructureDIMER-DataBrcnvcerDIMEH3自lE2牛I|Al2121屬I辭Setup莊鹵Ccmponent白“剛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旦創(chuàng)埋也衛(wèi)可型世邊CEstima

9、teselBzIedparameteis廠PararrelertjrpesFPuiecampcrentsedefZiaiarmetersPRjie皿mpefenttennpBrafturedBpendertpropmitycor-elatmpaairieter?P0inarjjintefactionparanreterspNIFACgicxpparametei?9、運行該估算，并檢查其結果。估算結果自動寫入到窗體文件中 #其模擬結果如下：PropertynameParameterEstimatedvalueUnitsMethodMOLECULARWEIGHT分子量MV134、1756FORMU

10、LACRITICALTEMPERATURE臨界溫度TC627.594188KJOBACKCRITICALPRESSURE臨界壓力PC3318184.71N/SQMJOBACKCRITICALVOLUME臨界體積VC0.4265CUM/KMOLJOBACKCRITICALCOMPRES.FAC臨界壓縮因子ZC0.27121482DEFINITIIDEALGASCPAT300K理想氣體CP177504.906J/KMOL-KBENSONAT500K264294.092J/KMOL-KBENSONAT1000K386292.527J/KMOL-KBENSONSTD.HT.OFFORMATION標準吉

11、布斯自由能DHFORM-564698000J/KMOLBENSONSTD.FREEENERGYFORM標準吉生成熱DGFORM-347180000J/KMOLJOBACKVAPORPRESSUREATTB蒸汽壓101318.723N/SQMRIEDELAT0.9*TC1080313.99N/SQMRIEDELATTC3318184.71N/SQMRIEDELACENTRICFACTOR偏心因子OMEGA0.92834051DEFINITIHEATOFVAPATTB汽化焓DHVLB53706714.1J/KMOLDEFINITILIQUIDMOLVOLATTB液體mol體積VB0.1094949

12、8CUM/KMOLGUNN-YAMSOLUBILITYPARAMETER溶解度參數(shù)DELTA25451.023(J/CUM)*.5DEFINITIUNIQUACRPARAMETERUNIQUACR參數(shù)GMUQR5.29070534BONDIUNIQUACQPARAMETERUNIQUACQ參數(shù)GMUQQ4.612BONDIPARACHOR等張比容PARC325.3PARACHORLIQUIDCPAT298.15K液體291996.108J/KMOL-KRUZICKAATTB443532.586J/KMOL-KRUZICKA2與溫度相關的純組分物性參數(shù)的估算利用aspenplus對乙基2-乙氧基

13、乙醇與溫度相關的純組分物性參數(shù)的估算，過程與純組分物性參數(shù)的估算過程一樣，只是在過程中選擇EstimationInputT-Dependent（估計輸入受溫度影響參數(shù)），計算受溫度影響的物性的參數(shù)。其操作過程與純組分物性參數(shù)一樣，在組分物性結果點擊T-Dependent，可以看到溫度相關的物性參數(shù)：耳匪耳闕|曲|N*|二1Parameiers3*1+1畫DamAdvancedInput匚ompereRfrSUltCCompareResultsPureCamponerJtTdependentBinaryUNFACGiaupFormula網HMCI3RunComponenl:|DIMEFi|7|R

14、&sLih囚L.囚Mo-lecularStructurePropertiesEistimationR.ssults-DateErowssr田寶J5etup由衛(wèi)Components白衛(wèi)PropertiesPropertyMethcds:BZ1Estimaticn由劃由劃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頁上輸入乙基2-乙氧基基乙醇組分,將其ComponentID為DIMER #4、引入第二組分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，選擇DIMER #6、在Gagenera

18、l頁上輸入乙基2-乙氧基乙醇的分子結構I口II冋ParamcrtcrsDataInputComplete?PropeftiMolecularStructureDIMER.-DataBrowser-J二豈豈-J-2J31I聊DIMERVIz*|斗|a|飯P|口I喇麗I型凹金“+二一_十“丄二-2J7l-n_J_J、1圉口0-:.出.：日-.:由；,.|+1.FA-:.曲SetupEomponentsPropsrtisESpecificafcionsPropertyMethodsEstimaticnMaleojlarStructureDIMERQAdvancedEtreamsBlocksReisc

19、tionsConvergenceAoiiVEheeiingCprionsModelAnalysisToolsEOCcmfigiii3EciRiReuHSummainji8Genejal|Funziion=iGroup|Fwl目Slnjdure|Aloml凸bam2Bond卵eNumbeiNumbeiTje1c2cSinghherd2匚30Singlebond9LI4cSindeband0-c5cSinglebond5cG0SircjebondB7cSingleberd7cBcSinglebandFic90SinjeherdDefinemolecUebyilscomeclivilyAtomnum

20、ter12345AtairiiipeCC0CC04AJtminunnber-domtpixcoirtspordencesensLk-tiruxfsu-czl-z-si.7、轉到Properties/Parameters/PureComponentObjectManager上，點擊“NEW” #點擊“NEW”然后創(chuàng)建一個標量（Scalar）參數(shù)TB-1亍1PropertiesPararnetersPuneCornponent-EJctaBrcws-er刊PuieCompzriertZl#1畤I旦師NewPureComponentParameters厘創(chuàng)由：:4-l+lrr-TI-a-D口口.|+

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

22、lofparaacnpoaiiiitp-aircmQt棺ScRir廠I-d4pgnd.ntcorrgla*PHancoiiGdiition-alEntartimivmaoraccapt8、Properties/PureComponent，選定TB-1輸入DIMER和H20的標準沸點（TB）195C、100C9、在properties頁選擇估計選項。點擊estimationinput,選擇Estimationonlytheselectedparameters，子菜單選擇binaryinteractionparametersPropertiesEstimationInput-DataBrowser

23、亙亙亙百InputVEp|33111劃肝I創(chuàng)創(chuàng)包由自甲由-，ffiSetupComponentsPropertiesMlPropeirtyMethods陽Estimation炒Input妙Compare應ResultsP3CompareResultsMolecularStructureParametersDsataAdvanced/SetupFjreConpzmBrt|T-Dependent|JE；inaryUNIFACGroupEstimationoptionsDonotestimate日門yparametersUEstimateallmissingparametersVEstimateon

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

25、元）頁，單擊New（新建）然后規(guī)定要用Property（性質）列表框估計的參數(shù)，并且輸入二元組，在Method列表框中選擇要使用的估計方法 #運行該估算，并檢查其結果。點擊Binary頁，查看估算結果。I1口perbecEEtimaiiDnIRBEulbs-DataErrwyrmrQResuh3二q|I53i3W*| # #RjteCarpenErtIT-DepErderiBhay!ri.GiapDjnpanenliConparenljqibibjMethodDIMERWATER-271Q1GB45G8.812S33UNIFACE$linatedbinary(Hidmelas町鹵Setupjl鹵Components日-站PrcperliES匚JPiopertyMethods日圉Esiimanioni書Input?也Compare-|gResults13CompareR.esult&田汕口ItcuhrStructure日鹵laramEtesTE:口D