利用aspenplus進(jìn)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Aspen Plus軟件自帶的物性數(shù)據(jù)庫(kù)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(guò)程中遇到困難，所以采用物性估算的功能對(duì)乙基 2-乙氧 基乙醇計(jì)算。已知：最簡(jiǎn)式：（C6H4O）分子式：（CH>CH-O-CH-CH-O-CH-CH-OH）沸點(diǎn)：195C1.2、具體模擬計(jì)算過(guò)程乙基2-乙氧基乙醇為非庫(kù)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(biāo)準(zhǔn)吉布斯自由能、標(biāo)準(zhǔn)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(biāo)準(zhǔn)沸點(diǎn) TB,可以使用aspen plus軟件的Esti

2、mation In put Pure Component（估計(jì)輸入純組分）對(duì)純組分物性的這些參數(shù)進(jìn)行估計(jì)。為估計(jì)純組分物性參數(shù)，則需1. 在Data （數(shù)據(jù)）菜單中選擇Properties（性質(zhì)）2. 在Data Browser Menu（數(shù)據(jù)瀏覽菜單）左屏選擇 Estimation（估計(jì)）然后選 Input（輸入）3. 在 Setup（設(shè)置）表中選擇 Estimation（估計(jì)）選項(xiàng)，Identifying Parameters to be Estimated（識(shí)別估計(jì)參數(shù)）4. 單擊Pure Component（純組分）頁(yè)5. 在Pure Component頁(yè)中選擇要用Parameter（

3、參數(shù)）列表框估計(jì)的參數(shù)6. 在Component（組分）列表框中選擇要估計(jì)所選物性的組分如果要為多組分估計(jì)選擇物性可單獨(dú)選擇附加組分或選擇 All（所有）估計(jì)所有組分的物性7. 在每個(gè)組分的Method（方法）列表框中選擇要使用的估計(jì)方法可以規(guī)定一個(gè)以上 的方法。具體操作過(guò)程如下：1打開(kāi)一個(gè)新的運(yùn)行，點(diǎn)擊Date/Setup母 Special ions<<|aT "71 » oll N*|iet990口豈©©co 豈1ira-fr“ Q EL fflSpecificationsSimulation OptionsStream ClassSub

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6、put mockS 柜 ady-State創(chuàng)Stream class:CONVEHJFfcw basis:|MoleAAmbient pressure:dAmbient temp.:師|FdValid phases:廠 Use free water calculationsr 3 <!>! <<IRT T »| q| n>|3fl*w£#r th*Jnput Complete3、在 Components-specifications Selection頁(yè)上輸入乙基 2-乙氧基乙醇組分，將其Component ID 為 DIMER4、在 Prop

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16、Parameters>11 «|aT H »I Lilial h*|'/Setup Pune Component | T-Dependent j Binaiy j UNIFAC DroupEstiinatiori 口口面幅C Do not estanate ar paiameters冷E囲!皿迦匹（.西更啓邑該C Eslimate only the selected parametersi- Parameter ®pagF" Pue component scalar parameters時(shí) Rue comporveilt lempsalur

17、e-dependerit propaty cocralion paraneteis|7 Binaiy interaction parameters硬UNI FA匚jgioup p呂舊e風(fēng)初占9Input Complete9、運(yùn)行該估算，并檢查其結(jié)果。估算結(jié)果自動(dòng)寫入到窗體文件中r1茁 Properties Estimation Results - Data BrowserReajlrs<>| «|aF2 »| 蛋 n>S121-1SetupCompcriienProperties二I Property Methods 11 Estirriatiori In

18、put:-iQj CorriipareS| Results 囚 Compare Results 劃 Mioleculair Stmcture Parameters二| Data 二I Advanced FIqw heeting Options Rei-Lilti- Summary f7 Run StatusPure Componenl T -Dependerit | Binary | UNIFAC Group |Component:DIMLR三j卜 annuls|C6H14O3Properly NlaffneParameterEstimated valueUnit-sMethodMOLECUL

19、AR WEIGHTMW1341753&FOHMULACRITICAL TEMPERATURETC627.594188KJOBACKCRITICAL PRESSUREPC3318194.71N/SQMJOBACKCRITICAL VOLUME杞0.4285CUM/KMOLJOBACKCPITICALCOMFflES.RACzc0.271214S2EFIN IT IIDEAL GAS CP AT 900 K1775U4.90GJ/KMOLKBENSONAT 500 K2G4294.092KMOLKBENSONATIOKK38G292.527VKMDL-KBENSONSTD. HT.DFFO

20、RMATIONDHFORM564638000J<MDLBENSONSID FREE ENERGY FORMUGFORM347160000JnKMaLJOGACKVAPOR PRESSURE AT IB1D131E723N/SQMRIEDELAT 0屮T匚1000313.9QN/SQMRiEOelattc331818471N/SQMriedelACEfJTFtlC FJCTDF；OMEGA0 52834051DEFINITIHEATOFVAPAT TBDHVLB537QB7141J/KMDLDEFIHITI-其模擬結(jié)果如下:PropertynameParameterEstimatedval

21、ueUnitsMethodMOLECULAR WEIGHT分子量MV134、 1756FORMULACRITICAL TEMPERATURE臨界溫度TC627.594188KJOBACKCRITICAL PRESSURE 臨界壓力PC3318184.71N/SQMJOBACKCRITICAL VOLUME臨界體積VC0.4265CUM/KMOLJOBACKCRITICAL COMPRES.FAC臨界壓縮因子ZC0.27121482DEFINITIIDEAL GAS CP AT 300 K理想氣體CP177504.906J/KMOL-KBENSONAT 500 K264294.092J/KMOL

22、-KBENSONAT 1000 K386292.527J/KMOL-KBENSONSTD. HT.OF FORMATION標(biāo)準(zhǔn)吉布斯自由能DHFORM-564698000J/KMOLBENSONSTD.FREE ENERGY FORM標(biāo)準(zhǔn)吉生成熱DGFORM-347180000J/KMOLJOBACKVAPOR PRESSURE AT TB蒸汽壓101318.723N/SQMRIEDELAT 0.9*TC1080313.99N/SQMRIEDELAT TC3318184.71N/SQMRIEDELACENTRIC FACTOR 偏心因子OMEGA0.92834051DEFINITIHEAT O

23、F VAP AT TB汽化焓DHVLB53706714.1J/KMOLDEFINITILIQUID MOL VOL AT TB液體mol體積VB0.10949498CUM/KMOLGUNN-YAMSOLUBILITY PARAMETER 溶解度參數(shù)DELTA25451.023(J/CUM)*.5DEFINITIUNIQUAC R PARAMETERUNIQUAC R 參數(shù)GMUQR5.29070534BONDIUNIQUAC Q PARAMETERUNIQUAC Q 參數(shù)GMUQQ4.612BONDIPARACHOR等張比容PARC325.3PARACHORLIQUID CP AT 298.1

24、5 K液體291996.108J/KMOL-KRUZICKAAT TB443532.586J/KMOL-KRUZICKA2與溫度相關(guān)的純組分物性參數(shù)的估算利用aspe n pluS寸乙基2-乙氧基乙醇與溫度相關(guān)的純組分物性參數(shù)的估算，過(guò)程與純 組分物性參數(shù)的估算過(guò)程一樣，只是在過(guò)程中選擇Estimation In put T-Depe nde nt估計(jì)輸入 受溫度影響參數(shù)），計(jì)算受溫度影響的物性的參數(shù)。其操作過(guò)程與純組分物性參數(shù)一樣，在組分物性結(jié)果點(diǎn)擊T-Dependent可以看到溫度相關(guān)的物性參數(shù)：其模擬結(jié)果如下:PropertyNameParameterEstimated valueUni

25、tsMethodIDEALGASHEATCAPACITYCPIG-19911.799K,J/KMOL-KBENSON理想氣體熱容819.051095-0.58971050.000176860280110036029.227.9688868VAPOR PRESSUREPLXANT飽和蒸汽壓HEAT OF VAPORIZATION DHVLWT汽化焓MOLAR VOLUMERKTZRA氣體mol體積VAPOR VISCOSITYMUVDIP氣相粘度LIQUID VISCOSITYMULAND液相粘度LIQTHERMCONDUCTIVITYKLDIP液體熱傳導(dǎo)率LIQUIDSURFACETENSIO

26、NSIGDIP表面張力1.5118.489262 -12614.567 00-13.029219.1373e-186468.15627.594188K,N/SQMRIEDEL53706714.1468.150.40716453-0.5807282468.15K,J/KMOLDEFINITI0.20396754GUNN-YAM2.9389e-080.941960540002801100K,N-SEC/SQMREICHENB-13.52199527490468.15470.695641K,N-SEC/SQMORRICK-E-5.32698790.04237204-0.00012281.5744e-

27、07-7.585e-11468.15621.318246K,WATT/M-KSATO-RIE0.093397831.222222225.3646e-10-6.037e-10K,N/MBROCK-BI112.3707e-10468.15615.042305LIQUID HEAT CAPACITYCPLDIP 284003.707 J/KMOL-KRUZICKA液體熱容-523.819951.8468106500258.88695468.15以上為乙基2-乙氧基乙醇的純組分參數(shù)及與溫度相關(guān)的純組分參數(shù)的計(jì)算過(guò)程，由 于這些參數(shù)在物性數(shù)據(jù)庫(kù)中都沒(méi)有包含，而且都很難查詢到。此時(shí)可以通過(guò)輸入標(biāo)準(zhǔn)沸點(diǎn) T

28、B,利用aspen plus 軟件的Estimation In put PureComponent（估計(jì)輸入純組分）對(duì)純組分常量進(jìn)行估計(jì)，得到臨界溫度、臨界壓力、臨界 體積和臨界壓縮因子、及理想狀態(tài)的標(biāo)準(zhǔn)吉布斯自由能、標(biāo)準(zhǔn)吉生成熱、蒸汽壓等純組 分參數(shù)；用Estimation In put T-Depe ndent （估計(jì)輸入受溫度影響參數(shù)）對(duì)純組分常量進(jìn) 行估計(jì),就可以得到乙基2-乙氧基乙醇的理想氣體熱容、飽和蒸汽壓、汽化焓、氣體摩爾 體積、氣相粘度、等純組分與溫度相關(guān)的純組分物性參數(shù)。133二元交互作用參數(shù)物性常數(shù)的估算在氣液平衡計(jì)算過(guò)程中，物質(zhì)間的二元交互作用參數(shù)手算過(guò)程計(jì)算量很大，通常

29、用 的方法有：二元Van Laar方程、Wilson方程、NTRL方程以及預(yù)測(cè)液體混合物的活度系 數(shù)所用的集團(tuán)貢獻(xiàn)法等，而且有些過(guò)程的計(jì)算量特別大，甚至很難得到。此時(shí)，利用aspen plus的二元交互作用參數(shù)物性常數(shù)的估算功能顯得尤為方便。本章以乙基2-乙氧基乙醇的水溶液為例來(lái)說(shuō)明 aspen plus的二元交互作用參數(shù)物性 常數(shù)的估算功能，使用Estimation Binary Input（估計(jì)二元輸入）進(jìn)行二元參數(shù)估計(jì)，在 properties中選用UNIFCA為計(jì)算方法，然后輸人分子結(jié)構(gòu)。自定義新物質(zhì)乙基2-乙氧基 乙醇后，再引入第二組分一水，在Gagenera標(biāo)簽或Formula標(biāo)簽

30、中輸入分子結(jié)構(gòu)和已知的 物性常數(shù)，進(jìn)行模擬估算。具體過(guò)程如下：1、打開(kāi)一個(gè)新的運(yùn)行，點(diǎn)擊 Date/Setup17回飛|9創(chuàng)*1 « 刃團(tuán)申|global '/Description | */Accounting IDiagno$tic$7*it tc&k Eai± sas* « lbs i'epzrl :ila. Eee Help.2、在 Setup/Specifications-Global頁(yè)上改變 Run Type位 property Estimation聊 SpeciliicalionsQ g) Setup0 Sifications

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38、nag上，點(diǎn)擊“ NEW”19點(diǎn)擊“ NEW”，然后創(chuàng)建一個(gè)標(biāo)量（Scalar）參數(shù)TB-1可 Properfiet Paranrietef*& Pure Composnetit - Data Brow&e-rQi Pul應(yīng) CnniDCiri便ni3 MtAll總 ffi由白fflEJ-_J_J_l- z - -II silfflTSII1LH-丄Setup Compon-ent& Proiperties.-Q口図 b|ecf mariagef Name b|ecf mariagefNameTppt»i o o QCjE- O口図oSpecification

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40、,選定 TB-1 輸入 DIMER 和 H20 的標(biāo)準(zhǔn)沸點(diǎn)（TB）195°C、100°C !l Properties Parameters Pure Component TB-1 - Data Browser©te-13 MS 阿 72 lH3 >d 口越I 圉SetupComiponefttsPrnpertie-gSpecifications口Property Methods±1 Estsmation宙Mol ocular Struttur&aParameters'/inputE 豈 Pur? ComponentO TB-1B 衛(wèi)

41、Binary Interaction.Cj Electrolyte Pair二Electrolyte Terna ry Q UNIFAC Group j- Cl UNIFAC Group Binary 由匚Results: Qj DstJ二J An）aily&i&H 豈 Prop-SetsST O Advanced-Qi Streams-l Blx滋|川Input Complete9、在 properties 頁(yè)選擇估計(jì)選項(xiàng)。點(diǎn)擊 estimationinput,選擇 Estimation only theselected parameters 子菜單選擇 binary in

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