VLE PARAMETERS REGRESSION
View: Simulation Results
XPSIM includes functions for the regression of vapor-liquid parameters of equations of state and models for liquid activity coefficients.
Vapor-liquid-equilibrium (VLE) regression may be applied to:
· equation of state such as SRK (Soave-Redlich-Kwong) and PR (Peng-Robinson).
· activity models such as VANLAAR, WILSON, NRTL and UNIQUAC.
In this example VLE regression is performed on a ternary system formed by: ethanol, water and methyl-acetate using the WILSON model.
Both ternary and binary equilibrium data are included.
Calculation results can be viewed on the global output and are summarized on the following table:
1) * INTERACTION PARAMETERS *
*---- Binary ----* * Para no * * Optimum value * * Initial value *
1) 1 ETHANOL 1 456.94 185.78
2 WATER
2) 1 ETHANOL 2 883.74 895.59
2 WATER
3) 1 ETHANOL 1 815.86 1265.7
3 METHYL ACETATE
4) 1 ETHANOL 2 -352.89 -460.82
3 METHYL ACETATE
5) 2 WATER 1 1589.9 1832.3
3 METHYL ACETATE
6) 2 WATER 2 5655.2 753.46
3 METHYL ACETATE
<XPSIM> ...generated by XpsimWin v.1.06 ...
*
RUN ID=VLE-DEMO-1 CUSTOMER=STAFF PROJECT='REGRESSION TEST'
DESC ETHANOL-WATER-MEAC EQUILIBRIUM REGRESSION TEST
DIMENSION INPUT MET PRES=MMHG
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Thermodynamic Data
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METHOD METHOD=WILSON
COMP=ETHANOL PARA=58.68,,,,,,,,,,,,,,,,,,,
COMP=WATER PARA=18.07,,,,,,,,,,,,,,,,,,,
COMP=MEAC PARA=79.84
BINARY=ETHANOL,WATER KIJ=185.776,895.586,,,,,,,,,,,,,,,,,,
BINARY=ETHANOL,MEAC KIJ=1265.686,-460.819,,,,,,,,,,,,,,,,,,
BINARY=WATER,MEAC KIJ=1832.270,753.456
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System Data
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CHEMCOMP ETHANOL / WATER / MEAC
THERMSET UID=M1
METHODS AL=WILSON FV=IDEAL FL=IDEAL HV=IDEAL HL=WILSON
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Experimental Data
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VLEREGRES METHOD=WILSON COMP=ETHANOL,WATER,MEAC
CALC NITER=30
DATA PRES(MMHG)=381. TEMP(C)=70.0 X=0.0857,0.9114,,,,,,, +
Y=0.3745,0.5382,,,,,,,
DATA PRES(MMHG)=415. TEMP(C)=70.0 X=0.1851,0.8120,,,,,,, +
Y=0.4905,0.4624,,,,,,,
DATA PRES(MMHG)=455. TEMP(C)=70.0 X=0.3889,0.6083,,,,,,, +
Y=0.5888,0.3809,,,,,,,
DATA PRES(MMHG)=507. TEMP(C)=70.0 X=0.5954,0.4003,,,,,,, +
Y=0.6817,0.2958,,,,,,,
DATA PRES(MMHG)=551. TEMP(C)=70.0 X=0.8005,0.1945,,,,,,, +
Y=0.8031,0.1774,,,,,,,
DATA PRES(MMHG)=402. TEMP(C)=70.0 X=0.0871,0.9073,,,,,,, +
Y=0.3511,0.5008,,,,,,,
DATA PRES(MMHG)=410. TEMP(C)=70.0 X=0.1870,0.8054,,,,,,, +
Y=0.5444,0.4357,,,,,,,
DATA PRES(MMHG)=416. TEMP(C)=70.0 X=0.3897,0.6019,,,,,,, +
Y=0.5658,0.3726,,,,,,,
DATA PRES(MMHG)=533. TEMP(C)=70.0 X=0.5959,0.3959,,,,,,, +
Y=0.6626,0.2924,,,,,,,
DATA PRES(MMHG)=556. TEMP(C)=70.0 X=0.8007,0.1905,,,,,,, +
Y=0.7927,0.1737,,,,,,,
DATA PRES(MMHG)=497. TEMP(C)=70.0 X=0.0929,0.8882,,,,,,, +
Y=0.2591,0.3800,,,,,,,
DATA PRES(MMHG)=501. TEMP(C)=70.0 X=0.1907,0.7866,,,,,,, +
Y=0.3730,0.3784,,,,,,,
DATA PRES(MMHG)=506. TEMP(C)=70.0 X=0.3936,0.5825,,,,,,, +
Y=0.5117,0.3392,,,,,,,
DATA PRES(MMHG)=543. TEMP(C)=70.0 X=0.5984,0.3750,,,,,,, +
Y=0.6181,0.2670,,,,,,,
DATA PRES(MMHG)=581. TEMP(C)=70.0 X=0.8031,0.1707,,,,,,, +
Y=0.7597,0.1496,,,,,,,
DATA PRES(MMHG)=555. TEMP(C)=70.0 X=0.1942,0.7678,,,,,,, +
Y=0.3274,0.3363,,,,,,,
DATA PRES(MMHG)=536. TEMP(C)=70.0 X=0.3967,0.5617,,,,,,, +
Y=0.4637,0.3189,,,,,,,
DATA PRES(MMHG)=543. TEMP(C)=70.0 X=0.6014,0.3561,,,,,,, +
Y=0.5888,0.2484,,,,,,,
DATA PRES(MMHG)=550. TEMP(C)=70.0 X=0.8044,0.1514,,,,,,, +
Y=0.7304,0.1326,,,,,,,
DATA PRES(MMHG)=778. TEMP(C)=70.0 X=0.1981,0.7179,,,,,,, +
Y=0.2333,0.2846,,,,,,,
DATA PRES(MMHG)=716. TEMP(C)=70.0 X=0.3995,0.5118,,,,,,, +
Y=0.3931,0.2709,,,,,,,
DATA PRES(MMHG)=610. TEMP(C)=70.0 X=0.6057,0.3051,,,,,,, +
Y=0.5270,0.2063,,,,,,,
DATA PRES(MMHG)=1078. TEMP(C)=70.0 X=0.2045,0.5153,,,,,,, +
Y=0.1329,0.2114,,,,,,,
DATA PRES(MMHG)=1001. TEMP(C)=70.0 X=0.4081,0.3082,,,,,,, +
Y=0.2604,0.1677,,,,,,,
DATA PRES(MMHG)=963. TEMP(C)=70.0 X=0.6137,0.1015,,,,,,, +
Y=0.3909,0.0737,,,,,,,
DATA PRES(MMHG)=1152. TEMP(C)=70.0 X=0.2066,0.3085,,,,,,, +
Y=0.1275,0.1645,,,,,,,
DATA PRES(MMHG)=1139. TEMP(C)=70.0 X=0.4105,0.1018,,,,,,, +
Y=0.2537,0.0713,,,,,,,
DATA PRES=760. TEMP=95.5 X=0.0180,,0.0000,,,,,, +
Y=0.1790,,0.0000,,,,,,
DATA PRES=760. TEMP=90.6 X=0.0540,,0.0000,,,,,, +
Y=0.3375,,0.0000,,,,,,
DATA PRES=760. TEMP=85.4 X=0.1240,,0.0000,,,,,, +
Y=0.4700,,0.0000,,,,,,
DATA PRES=760. TEMP=83.7 X=0.1760,,0.0000,,,,,, +
Y=0.5140,,0.0000,,,,,,
DATA PRES=760. TEMP=82.75 X=0.2300,,0.0000,,,,,, +
Y=0.5420,,0.0000,,,,,,
DATA PRES=760. TEMP=82.0 X=0.2880,,0.0000,,,,,, +
Y=0.5700,,0.0000,,,,,,
DATA PRES=760. TEMP=81.0 X=0.3850,,0.0000,,,,,, +
Y=0.6120,,0.0000,,,,,,
DATA PRES=760. TEMP=80.50 X=0.4400,,0.0000 Y=0.6330,,0.0000
DATA PRES=760. TEMP=79.80 X=0.5140,,0.0000 Y=0.6570,,0.0000
DATA PRES=760. TEMP=78.90 X=0.6730,,0.0000 Y=0.7375,,0.0000
DATA PRES=760. TEMP=78.26 X=0.8400,,0.0000 Y=0.8500,,0.0000
VARY BINARY=ETHANOL,WATER IDNO=1,2
VARY BINARY=ETHANOL,MEAC IDNO=1,2
VARY BINARY=WATER,MEAC IDNO=1,2
ESTIMATE COMP=ETHANOL PARA=58.68
ESTIMATE COMP=WATER PARA=18.07
ESTIMATE COMP=MEAC PARA=79.84
ESTIMATE BINARY=ETHANOL,WATER PARA=185.776,895.586
ESTIMATE BINARY=ETHANOL,MEAC PARA=1265.686,-460.819
ESTIMATE BINARY=WATER,MEAC PARA=1832.270,753.456
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Flowsheet Data
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STREAM=S1 TEMP=150. PRES=5000.
COMP 0.30 / 0.40
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FLASH IN S1 OUT S2 UID=F1
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END