VLE Calculation - Margules

Uses the Margules activity model to calculate binary VLE data.

Components Antoine Constants

Comp CAS No. Name Comp A B

1 64-17-5 ethanol 1 8.13484 1662.48
2 7732-18-5 water 2 8.05573 1723.64

Determine Margules constants using data for azeotrope

T= 78.15 °C γ1 = 10.95732
P= 760.0 mmHg γ2 = 48.13173
x1 = 0.8943 ln γ1 = 2.39401
x2 = 0.1057 ln γ2 = 3.87394
P1⁰ = 69.36 kPa A12 = -160.31525
P2⁰ = 15.79 kPa A21 = 49.11799
R= 8.314472 L*kPa/(mol*K)

Chart Title
1800000
1600000
1400000
1200000
1000000
800000
600000
400000
200000
1200000
1000000
800000
600000
400000
200000
0
0.0000 0.1000 0.2000 0.3000 0.4000 0.5000 0.6000 0.7000 0.8000 0
 Nomenclature

T Temperature of the system in °C

xi Liquid mole fraction of component i
Pi Partial pressure of component i in mmHg
C Tmin Tmax P Pressure of the system in mmHg
238.131 -114.1 243.1 Pi ⁰ Vapour pressure of component i in mmHg
233.076 0.01 373.98 yi Vapour mole fraction of component i
γi Activity coefficient of component i

Aseotropo en x1= 0.9398

Calculate VLE T = 323.15 °C
13
1/α x1 x2 y1 y2 P /mmHg γ1 γ2
#DIV/0! 0.0000 1.00 0.0000 1.0000 15.79 #DIV/0! 1.0000
0.4701 0.0932 0.91 0.1794 0.8206 17.51 0.4859 1.0035
0.4558 0.1248 0.88 0.2383 0.7617 18.15 0.4997 1.0004
0.4324 0.1757 0.82 0.3302 0.6698 19.30 0.5229 0.9932
0.4273 0.2000 0.80 0.3691 0.6309 19.89 0.5292 0.9934
0.4134 0.2626 0.74 0.4628 0.5372 21.37 0.5430 0.9860
0.3494 0.3615 0.64 0.6184 0.3816 24.95 0.6154 0.9444
0.2933 0.4750 0.53 0.7552 0.2448 29.82 0.6835 0.8806
0.2419 0.5555 0.44 0.8378 0.1622 34.80 0.7567 0.8042
0.1933 0.6718 0.33 0.9137 0.0863 42.10 0.8255 0.7011
0.1022 0.8780 0.12 0.9860 0.0140 60.38 0.9776 0.4388
0.0863 0.9398 0.06 0.9945 0.0055 65.39 0.9976 0.3784
#DIV/0! 1.000 0.00 1.0000 0.0000 69.36 1.0000 #DIV/0!

#DIV/0! 0 Chart Title

-0.721668 0.00350918
0.2
-0.6938218 0.00039408
-0.6482847 -0.0068271
0
-0.636343 -0.0066241 0.0000 0.2000 0.4000 0.6000 0.8000 1.0000
Chart Title -0.6106592 -0.0141488
-0.2
-0.4855631 -0.0572517
-0.3804632 -0.1271542
-0.4
Axis Title

-0.2787821 -0.2178794
-0.191721 -0.3551227 -0.6
-0.0226426 -0.8236826
-0.002368 -0.9719317 -0.8 f(x) = - 0.422492344x - 0.7566003129
0 #DIV/0! R² = 0.9088658542
-1

-1.2
 -0.6

Ax
-0.8 f(x) = - 0.422492344x - 0.7566003129
R² = 0.9088658542
-1

-1.2

Axis Title
0.4000 0.5000 0.6000 0.7000 0.8000 0.9000 1.0000
 vamos en

P1 /mmHg P2 /mmHg P /mmHg y1 + y2 T /°C

#DIV/0! 1100.00 #DIV/0! 1.0000 110.666332
ent i in mmHg 105.06 993.39 1098.45 1.0000 110.439802
143.63 948.65 1092.28 1.0000 110.216806
ent i in mmHg 210.18 880.51 1090.69 1.0000 109.997264
240.47 848.51 1088.98 1.0000 109.781098
321.78 770.69 1092.47 1.0000 109.568233
498.67 634.66 1133.33 1.0000 109.358596

80.00

G G/RT G/RTx1x2 X1/X2 70.00

#DIV/0! #DIV/0! #DIV/0! 0 #DIV/0! #DIV/0!

60.00
1535999.76 -0.0640773 -0.836114 0.102779 -0.0002822 -0.7581881
1544316.66 -0.0862441 -0.9021942 0.14259598 -0.0002939 -0.7896004
50.00
1559003.21 -0.1195312 -1.0012418 0.21315055 -0.0003072 -0.8253236
1588432.16 -0.1325679 -1.0356865 0.25 -0.0003084 -0.8285492
40.00
1652264.86 -0.1707924 -1.1961003 0.35611608 -0.0003283 -0.8820044
1633881.43 -0.2120863 -1.4390718 0.56617071 -0.000342 -0.9188474
30.00
1643593.38 -0.247476 -1.890257 0.9047619 -0.0003694 -0.992385
1586930.88 -0.2517109 -2.2933712 1.24971879 -0.0003794 -1.0194035
1540364.62 -0.2453494 -3.3905322 2.04692261 -0.0004142 -1.1127727 20.00
1186227.13 -0.1203695 -9.2109063 7.19672131 -0.0004182 -1.1237306
1091874.42 -0.0607357 -17.832644 15.6112957 -0.0003996 -1.0735252 10.00
#DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0! #DIV/0!
0.00
0.0000 0.2000

Title 0
0.0000 0.1000 0.2000 0.3000
-0.5
f(x) = - 3.966114963
-1 R² = 0.9204456042
00 0.6000 0.8000 1.0000
-1.5
G/RTx1x2

-2

-2.5

-3

-3.5
2344x - 0.7566003129
42 -4
X1/X2
18
16
f(x) = - 0.9064535167x - 0.7772591569
 -3

-3.5
2344x - 0.7566003129
42 -4
X1/X2
18
16
f(x) = - 0.9064535167x - 0.7772591569 14
is Title R² = 0.9986813589
12
10
8
6
4
2
0
-20 -18 -16 -14 -12 -10 -8 -6 -4 -2 0
 Chart Title
80.00

70.00

60.00

50.00

40.00

30.00

20.00

10.00

0.00
0.0000 0.2000 0.4000 0.6000 0.8000 1.0000

0
0.0000 0.1000 0.2000 0.3000 0.4000 0.5000 0.6000 0.7000 0.8000
-0.5
f(x) = - 3.9661149633x - 0.2670129692
-1 R² = 0.9204456042

-1.5

-2

-2.5

-3

-3.5

-4
x1
 -3

-3.5

-4
x1
VLE Calculation - Margules
Uses the Margules activity model to calculate binary VLE data.

Components Antoine Constants

Comp CAS No. Name Comp A B

1 64-17-5 ethanol 1 8.13484 1662.48
2 7732-18-5 water 2 8.05573 1723.64

Determine Margules constants using data for azeotrope

T= 78.15 °C γ1 = 0.00133
P= 760.0 mmHg γ2 = 0.02184
x1 = 0.8943 ln γ1 = -6.62303
x2 = 0.1057 ln γ2 = -3.82397
P1⁰ = 571686.00 kPa A12 = 458.92842
P2⁰ = 34797.00 kPa A21 = -129.08799
R= 8.314472 L*kPa/(mol*K)

A= 1.0112
B= 1.4841

Chart Title 1.8

1.6
0.35
1.4
f(x) = 0.4728840011x + 1.011
0.3 R² = 0.9099897708
1.2
0.25 1

0.2 0.8
0.6
0.15
0.4
0.1 0.2

0.05 0
0.000 0.200 0.400 0.600
0
0.000 0.100 0.200 0.300 0.400 0.500 0.600 0.700 0.800 0.900 1.000 x1
0
0.000 0.200 0.400 0.600
x1
 Nomenclature

T Temperature of the system in °C

xi Liquid mole fraction of component i
Pi Partial pressure of component i in mmHg
C Tmin Tmax P Pressure of the system in mmHg
238.131 -114.1 243.1 Pi ⁰ Vapour pressure of component i in mmHg
233.076 0.01 373.98 yi Vapour mole fraction of component i
γi Activity coefficient of component i

Aseotropo en x1= 0.9

Calculate VLE T = 323.15 °C
12
1/α x1 x2 y1 y2 P /mmHg γ1 γ2
#DIV/0! 0.000 1.00 0.0000 1.0000 34797.00 #DIV/0! 1.0000
0.0230 0.050 0.95 0.6961 0.3039 109058.00 2.6558 1.0026
0.0251 0.100 0.90 0.8160 0.1840 171719.00 2.4510 1.0089
0.0300 0.200 0.80 0.8930 0.1070 269711.00 2.1065 1.0367
0.0365 0.300 0.70 0.9215 0.0785 337839.00 1.8152 1.0888
0.0446 0.400 0.60 0.9373 0.0627 389301.00 1.5957 1.1691
0.0547 0.500 0.50 0.9481 0.0519 429698.00 1.4252 1.2818
0.0690 0.600 0.40 0.9560 0.0440 460495.00 1.2834 1.4557
0.0889 0.700 0.30 0.9633 0.0367 488093.00 1.1749 1.7160
0.1195 0.800 0.20 0.9710 0.0290 514224.00 1.0918 2.1428
0.1837 0.900 0.10 0.9800 0.0200 539422.00 1.0274 3.1004
#DIV/0! 1.000 0.00 1.0000 0.0000 571686.00 1.0000 #DIV/0!

1.8 Chart Title

1.6 700000.00
1.4
f(x) = 0.4728840011x + 1.0112329988
1.2 R² = 0.9099897708 600000.00

1
500000.00
0.8
0.6
400000.00
0.4
0.2
300000.00
0
0.000 0.200 0.400 0.600 0.800 1.000
200000.00
x1

100000.00

0.00
0.000 0.200 0.400 0.600 0.800 1.000 1.200
0
0.000 0.200 0.400 0.600 0.800 1.000
200000.00
x1

100000.00

0.00
0.000 0.200 0.400 0.600 0.800 1.000 1.200
ent i in mmHg

ent i in mmHg

ln γ1 ln γ2 G/RT G/RTx1x2
#DIV/0! 0 #DIV/0! #DIV/0!
0.97676028 0.00258539 0.05129413 1.07987652
0.8965137 0.00886924 0.09763368 1.08481871
0.74503034 0.03603695 0.17783562 1.11147266
0.59619986 0.08505656 0.23839955 1.13523597
0.46730179 0.15625344 0.28067278 1.16946991
0.35434463 0.24826215 0.30130339 1.20521356
0.24954037 0.37549591 0.29992258 1.24967743
0.16120063 0.53996907 0.27483116 1.3087198
0.08778382 0.76210626 0.22264831 1.39155192
0.02706611 1.13152911 0.13751241 1.52791571
0 #DIV/0! #DIV/0! #DIV/0!

00 1.000 1.200
00 1.000 1.200