Process Simulation

Key things a Chemical Engineer must

know to be an Expert at it
 Agenda
• Background of Process Simulation
• Steps
• Property Methods & Thermodynamics
• Concept of Model Convergence
• Example
 Background
Chemical Engineers did manual calculations
Background
 Background
• FORTRAN based programs – Around 1960

• Universities and Large Corporations Started using

FORTRAN for programming

• Founded in 1981, AspenTech was born out a joint

research project between the Massachusetts
Institute of Technology (MIT) and US Department
of Energy—an Advanced System for Process
Engineering (ASPEN) Project
 Simulation Programs
• ASPEN Plus (AspenTech)
• ASPEN HYSYS (earlier Hyprotech)
• PRO/II (Invensys)
• CHEMCAD (Chemstations)
• ProMax (Bryan Research)
• UNISIM (Honeywell)
• Design – II (WinSim)
• Petro-SIM (KBC Technologies)
• ProSim (France)
• Several Other
 Simulation Programs
WHICH IS THE BEST??

• ASPEN Plus (AspenTech)

• ASPEN HYSYS (earlier Hyprotech)
• PRO/II (Invensys)
• CHEMCAD (Chemstations)
• ProMax (Bryan Research)
 Preparing a Flowsheet
• Component Selection
• Property Method/Thermo Model Selection
• Build Flowsheet
• Input Feed Data
• Provide Process Conditions
• Run Flowsheet
 Pure Component
Several databases available for Pure Component
Property Constants & T-dependent Data
• AIChE DIPPr
• NIST
• DECHEMA
Property Constants
• Critical Properties
• MW, etc.
T-dependent Data
• Density
• Viscosity, etc.
Critical Properties
Property Methods
Oil Refining
 Equation of State
In physics and thermodynamics, an equation of state is a relation between
state variables.
Historical Non-cubic equations of state
• Boyle's law (1662) • Dieterici EOS
• Charles's law or Law of Charles and Gay-Lussac (1787)
• Dalton's law of partial pressures (1801) Virial equations of state
• The ideal gas law (1834) • Virial EOS
• Van der Waals EOS (1873) • The BWR EOS

Major equations of state Multiparameter equations of state

• Classical ideal gas law • Helmholtz Function form

Cubic equations of state Other equations of state of interest

• Van der Waals EOS (1873) • Stiffened EOS
• Redlich–Kwong EOS (1949) • Ultrarelativistic EOS
• Soave modification of Redlich–Kwong (1972) • Ideal Bose EOS
• Peng–Robinson EOS (1976) • Jones-Wilkins-Lee EOS for
• Peng-Robinson-Stryjek-Vera EOS PRSV1 & PRSV2 explosives (JWL-equation)
• Elliott, Suresh, Donohue EOS
 Equation of State
Ideal Gas Law:
(1834)
van der Waals
(1873)
Redlich-Kwong
(1949)

Soave-Redlich-Kwong
(1972)
 SRK VS PR
Peng-Robinson
(1976)

Soave-Redlich-Kwong
(1972)
SRK VS PR
 Heavy Crude – Property Estimation
Project by: Dr. Swami Narayanan, Arjun Gujar

C No. Name MW Boiling Point SG Reference MW BP BP^2 BP^3 SG SG^2 SG^3 BP*SG BP^2*SG^2 BP^3*SG^3 aa bb cc dd ee ff MW %AAD
Actual MW=ff+ee*BP+dd*BP^2+cc*SG+bb*SG^2+aa*BP*SG
C6H14 n-hexane 86.18 155.714 0.6651 API Pure Component Property Data Paraffin 86.18 155.714 24246.8498 3775573.97 0.6651 0.442358 0.294212 103.5654 10725.78822 1110820.348 -4.0032E-08 0.001444 -3.487994 -2872.122 7254.516 -5104.717 -2.34695E-07 0.000229 2.294446 1098.588 83.66097776 2.922978 0.803049
C8H18 n-octane 114.23 258.224 0.7073 API Pure Component Property Data Paraffin 114.23 258.224 66679.6342 17218281.9 0.7073 0.500273 0.353843 182.6418 33358.03997 6092573.638 1.44634E-07 0.000651 1.169532 642.57161 2173.356 2334.226 1.61421E-07 0.000214 0.653856 797.6703 115.528432 1.136682 1.173973
C9H20 n-nonane 128.2551 303.476 0.722 API Pure Component Property Data Paraffin 128.2551 303.476 92097.6826 27949436.3 0.722 0.521284 0.376367 219.1097 48009.04836 10519246.84 0.999564795 7.529945 #N/A #N/A #N/A #N/A #N/A #N/A #N/A #N/A 129.1163823 0.671538 2.5
C10H22 n-decane 142.29 345.479 0.7342 API Pure Component Property Data Paraffin 142.29 345.479 119355.739 41234901.5 0.7342 0.53905 0.39577 253.6507 64338.66838 16319547.1 14546.19228 57 #N/A #N/A #N/A #N/A #N/A #N/A #N/A #N/A 142.3429382 0.037204 1.492341
C11H24 n-undecane 156.31 384.6704 0.7439 API Pure Component Property Data Paraffin 156.31 384.6704 147971.317 56920185.6 0.7439 0.553387 0.411665 286.1563 81885.43407 23432033.7 7422931.635 3231.904 #N/A #N/A #N/A #N/A #N/A #N/A #N/A #N/A 155.6397698 0.428783
C12H26 n-dodecane 170.34 421.3814 0.7524 API Pure Component Property Data Paraffin 170.34 421.3814 177562.284 74821443.9 0.7524 0.566106 0.425938 317.0474 100519.0319 31869294.23 169.1328915 0.708647
C13H28 n-tridecane 184.37 455.8388 0.7611 API Pure Component Property Data Paraffin 184.37 455.8388 207789.012 94718293.7 0.7611 0.579273 0.440885 346.9389 120366.6077 41759859.77 182.6136839 0.952604
C14H30 n-tetradecane 198.39 488.439 0.7655 API Pure Component Property Data Paraffin 198.39 488.439 238572.657 116528190 0.7655 0.58599 0.448576 373.9001 139801.2508 52271695.28 197.1081588 0.646122
C15H32 n-pentadecane 212.42 519.233 0.7717 API Pure Component Property Data Paraffin 212.42 519.233 269602.908 139986727 0.7717 0.595521 0.459563 400.6921 160554.1639 64332786.07 211.311395 0.521893
C16H34 n-hexadecane 226.45 548.355 0.776 API Pure Component Property Data Paraffin 226.45 548.355 300693.206 164886623 0.776 0.602176 0.467289 425.5235 181070.232 77049635.26 226.0340767 0.183671
C17H36 n-heptadecane 240.47 575.87 0.7752 API Pure Component Property Data Paraffin 240.47 575.87 331626.257 190973613 0.7752 0.600935 0.465845 446.4144 199285.838 88964072.56 242.296391 0.759509
C18H38 n-octadecane 254.4 602.078 0.7841 API Pure Component Property Data Paraffin 254.4 602.078 362497.918 218252022 0.7841 0.614813 0.482075 472.0894 222868.3636 105213783.1 255.5561233 0.454451
C19H40 n-nonadecane 268.53 625.82 0.788 API Pure Component Property Data Paraffin 268.53 625.82 391650.672 245102824 0.788 0.620944 0.489304 493.1462 243193.1351 119929760.7 269.5087566 0.364487
C20H42 n-eicosane 282.55 650.804 0.789 API Pure Component Property Data Paraffin 282.55 650.804 423545.846 275645331 0.789 0.622521 0.491169 513.4844 263666.1839 135388460.6 285.9338223 1.197601
C21H44 n-heneicosane 296.58 673.7 0.7954 API Pure Component Property Data Paraffin 296.58 673.7 453871.69 305773358 0.7954 0.632661 0.503219 535.861 287146.9899 153870867.4 299.7224662 1.059568
C22H46 n-docosane 310.61 695.48 0.7981 API Pure Component Property Data Paraffin 310.61 695.48 483692.43 336398411 0.7981 0.636964 0.508361 555.0626 308094.4766 171011717.5 314.5667831 1.273875
C23H48 n-tricosane 324.63 716.36 0.8123 API Pure Component Property Data Paraffin 324.63 716.36 513171.65 367615643 0.8123 0.659831 0.535981 581.8992 338606.7115 197034984 325.3667677 0.226956
C24H50 n-tetracosane 338.66 736.34 0.8027 API Pure Component Property Data Paraffin 338.66 736.34 542196.596 399241041 0.8027 0.644327 0.517202 591.0601 349352.0631 206488071.6 344.0736667 1.598555
C25H52 n-pentacosane 352.69 755.42 0.8048 API Pure Component Property Data Paraffin 352.69 755.42 570659.376 431087506 0.8048 0.647703 0.521271 607.962 369617.8129 224713590.7 358.5387886 1.658337
C26H54 n-hexacosane 366.72 773.96 0.8067 API Pure Component Property Data Paraffin 366.72 773.96 599014.082 463612939 0.8067 0.650765 0.524972 624.3535 389817.3329 243383828.6 373.0519541 1.726645
C27H56 n-heptacosane 380.74 791.78 0.8085 API Pure Component Property Data Paraffin 380.74 791.78 626915.568 496379209 0.8085 0.653672 0.528494 640.1541 409797.3102 262333440.6 387.3887881 1.74628
C28H58 n-octacosane 394.77 808.88 0.8077 API Pure Component Property Data Paraffin 394.77 808.88 654286.854 529239551 0.8077 0.652379 0.526927 653.3324 426843.1935 278870477.8 402.3559667 1.921617
C29H60 n-nonacosane 408.8 825.44 0.812 API Pure Component Property Data Paraffin 408.8 825.44 681351.194 562414529 0.812 0.659344 0.535387 670.2573 449244.8214 301109612 415.4450152 1.625493
C30H62 n-triacontane 422.82 841.46 0.8123 API Pure Component Property Data Paraffin 422.82 841.46 708054.932 595799903 0.8123 0.659831 0.535981 683.518 467196.7989 319337402 429.7044148 1.628214
C32H66 n-dotriacontane 450.8664 870.26 0.8161 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Paraffin 450.86644 870.26 757352.468 659093558 0.8161 0.666019 0.543538 710.2192 504411.2922 358242577.3 455.0212591 0.921519
C36H74 n-hexatriacontane 506.9728 926.6 0.8206 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Paraffin 506.97276 926.6 858587.56 795567233 0.8206 0.673384 0.552579 760.368 578159.4346 439613909.8 508.1898094 0.240062
C40H82 n-tetracontane 563.0791 977 0.8242 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Paraffin 563.07908 977 954529 932574833 0.8242 0.679306 0.559884 805.2434 648416.9332 522133455.9 558.8087017 0.758398
C44H90 n-tetratetracontane 619.1854 1018.1 1.130433 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 84.16 146.264 21393.1577 3129048.82 0.679 0.461041 0.313047 99.31326 9863.122817 979538.8413 85.5543193 1.656748
C48H98 n-octatetracontane 675.2917 1058 1.118387 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 112.22 250.322 62661.1037 15685452.8 0.7181 0.515668 0.370301 179.7562 32312.30158 5808337.456 114.6843223 2.195974
C52H106 n-dopentacontane 731.398 1090.4 1.11544 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 140.27 339.08 114975.246 38985806.5 0.745 0.555025 0.413494 252.6146 63814.13613 16120382.47 139.9102845 0.256445
C56H114 n-hexapentacontane 787.5044 1121 1.120408 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 168.32 416.03 173080.961 72006872.2 0.7623 0.581101 0.442974 317.1397 100577.5697 31897137.15 165.5719723 1.632621
C60H122 n-hexacontane 843.6107 1148 1.13428 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 210.4 515.228 265459.892 136772369 0.7804 0.609024 0.475282 402.0839 161671.4877 65005507.35 207.0621426 1.586434
C64H130 n-tetrahexacontane 899.717 1173.2 1.1407 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 252.48 598.676 358412.953 214573233 0.7926 0.628215 0.497923 474.5106 225160.3072 106840951.9 250.7940549 0.667754
C68H138 n-octahexacontane 955.8233 1196.6 1.156612 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 280.54 648.302 420295.483 272478402 0.7981 0.636964 0.508361 517.4098 267712.9282 138517299.7 281.1623401 0.221837
C72H146 n-doheptacontane 1011.93 1216.4 1.16604 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 336.63 730 532900 389017000 0.8083 0.653349 0.528102 590.059 348169.6235 205440619.9 337.1808272 0.16363
C76H154 n-hexaheptacontane 1068.036 1234.4 1.185992 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 392.7442 801 641601 513922401 0.8151 0.664388 0.541543 652.8951 426272.0116 278310907.6 393.0562373 0.079451
C80H162 n-octacontane 1124.142 1252.4 1.217296 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 448.8506 862 743044 640503928 0.8203 0.672892 0.551973 707.0986 499988.4301 353541119 446.0407325 0.626014
C84H170 n-tetraoctacontane 1180.249 1266.8 1.243021 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 504.9569 916 839056 768575296 0.8244 0.679635 0.560291 755.1504 570252.1266 430626121.5 496.6803044 1.63907
C88H178 n-octaoctacontane 1236.355 1281.2 1.282164 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Naphthenes 561.0632 963 927369 893056347 0.8276 0.684922 0.566841 796.9788 635175.2076 506221174.8 543.5016398 3.13005
C92H186 n-dononacontane 1292.461 1295.6 1.337732 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Aromatics 220.39 572 327184 187149248 0.8603 0.740116 0.636722 492.0916 242154.1428 119162019.6 219.1509023 0.56223
C96H194 n-hexanonacontane 1348.568 1304.6 1.415022 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Aromatics 246.43 628 394384 247673152 0.8591 0.738053 0.634061 539.5148 291076.2194 157039928.3 251.2971987 1.975084
C100H202 n-hectane 1404.674 1319 1.491728 Thermophysical Properties of Chemicals & Hydrocarbons, Dr. Yaws Aromatics 306.56 685 469225 321419125 0.8152 0.664551 0.541742 558.412 311823.9617 174126242.1 301.2716132 1.725074
Aromatics 362.67 761 579121 440711081 0.8214 0.674698 0.554197 625.0854 390731.7573 244240716.8 357.5203658 1.419923
Aromatics 390.72 795 632025 502459875 0.8239 0.678811 0.559273 655.0005 429025.655 281012018.5 385.1024132 1.437753
C6H12 1-hexene 84.16 146.264 0.679 API Pure Component Property Data Aromatics 404.75 810 656100 531441000 0.8251 0.68079 0.56172 668.331 446666.3256 298520952 397.6918034 1.743841
C8H16 1-octene 112.22 250.322 0.7181 API Pure Component Property Data Aromatics 432.8 840 705600 592704000 0.8271 0.684094 0.565814 694.764 482697.0157 335360509.4 423.8094142 2.077307
C10H20 1-decene 140.27 339.08 0.745 API Pure Component Property Data Aromatics 464.89 882 777924 686128968 0.8297 0.688402 0.571167 731.7954 535524.5075 391894371.1 462.2257699 0.573088
C12H24 1-dodecene 168.32 416.03 0.7623 API Pure Component Property Data Aromatics 502.94 907 822649 746142643 0.8312 0.690893 0.574271 753.8984 568362.7975 428487803.7 486.0777781 3.35273
C15H30 1-pentadecene 210.4 515.228 0.7804 API Pure Component Property Data Aromatics 519.96 919 844561 776151559 0.8319 0.692058 0.575723 764.5161 584484.8672 446848091.1 497.7847851 4.264792
C18H36 1-octadecene 252.48 598.676 0.7926 API Pure Component Property Data Aromatics 524.94 957 915849 876467493 0.8416 0.708291 0.596097 805.4112 648687.2011 522459937.1 534.4729891 1.816015
C20H40 1-eicosene 280.54 648.302 0.7981 API Pure Component Property Data Aromatics 569.04 1011 1022121 1033364331 0.8581 0.736336 0.63185 867.5391 752624.09 652930825.7 590.5096885 3.772966
C24H48 1-tetracosene 336.63 730 0.8083 Organic Chemistry Handbook Aromatics 583.06 1020 1040400 1061208000 0.8581 0.736336 0.63185 875.262 766083.5686 670523836.5 600.5932219 3.007104
C28H56 1-octacosene 392.7442 801 0.8151 Organic Chemistry Handbook Paraffins 619.1854 1018.1 1036527.61 1055288760 1.130433 1.277879 1.444556 1150.894 1324556.511 1524423860 611.597887 1.32607
C32H64 1-dotriacontene 448.8506 862 0.8203 Organic Chemistry Handbook Paraffins 675.2917 1058 1119364 1184287112 1.118387 1.250789 1.398866 1183.253 1400088.358 1656659162 678.8850384 1.29536
C36H72 1-hexatriacontene 504.9569 916 0.8244 Organic Chemistry Handbook Paraffins 731.398 1090.4 1188972.16 1296455243 1.11544 1.244207 1.387838 1216.276 1479327.411 1799270488 735.2769563 1.298411
C40H80 n-tetracontene 561.0632 963 0.8276 Organic Chemistry Handbook Paraffins 787.5044 1121 1256641 1408694561 1.120408 1.255315 1.406465 1255.978 1577480.204 1981280098 792.2681822 1.310467
Paraffins 843.6107 1148 1317904 1512953792 1.13428 1.28659 1.459353 1302.153 1695602.372 2207933673 848.3226704 1.334952
Paraffins 899.717 1173.2 1376398.24 1614790415 1.1407 1.301196 1.484274 1338.269 1790964.057 2396791772 901.3557052 1.352379
C6 Benzene 176.162 78.11 0.8832 Paraffins 955.8233 1196.6 1431851.56 1713353577 1.156612 1.337752 1.54726 1384.002 1915462.26 2651004101 957.6849283 1.364758
C7 Toluene 106.165 92.14 0.87405 Paraffins 1011.93 1216.4 1479628.96 1799820667 1.16604 1.35965 1.585407 1418.372 2011777.757 2853448267 1005.972638 1.372684
C9 C9 120.192 306.338 0.8663 Paraffins 1068.036 1234.4 1523743.36 1880908804 1.185992 1.406576 1.668187 1463.988 2143261.028 3137708546 1058.468739 1.386657
C10 C10 130.186 391.1 0.89 Paraffins 1124.142 1252.4 1568505.76 1964396614 1.217296 1.48181 1.803802 1524.542 2324228.216 3543383463 1120.680802 1.403287
C12H22 C12H22 166.303 437 0.8617 Paraffins 1180.249 1266.8 1604782.24 2032938142 1.243021 1.545102 1.920595 1574.66 2479552.554 3904450994 1173.276129 1.426741
C14H22 octylbenzene 178.229 508 0.86023 Paraffins 1236.355 1281.2 1641473.44 2103055771 1.282164 1.643944 2.107806 1642.708 2698490.878 4432833626 1235.342524 1.439572
C16H26 decylbenzene 220.39 572 0.8603 Paraffins 1292.461 1295.6 1678579.36 2174767419 1.337732 1.789528 2.393909 1733.166 3003864.225 5206195206 1305.141576 1.458517
C18H30 n-dodecylbenzene 246.43 628 0.8591 Paraffins 1348.568 1304.6 1701981.16 2220404621 1.415022 2.002287 2.83328 1846.038 3407854.477 6291027182 1353.490117 1.479556
C22H42 decosyne 306.56 685 0.8152 Organic Chemistry Handbook Paraffins 1404.674 1319 1739761 2294744759 1.491728 2.225251 3.319468 1967.589 3871404.866 7617332049 1399.364585 1.484978
C26H50 hexacosyne 362.67 761 0.8214 Organic Chemistry Handbook 1.338657
C28H54 octacosyne 390.72 795 0.8239 Organic Chemistry Handbook Exp/API Program MeABP SG
C29H56 nonacosyne 404.75 810 0.8251 Organic Chemistry Handbook API Program calculated 140, Exp. Value 137 137 329 108241 35611289 0.816 0.665856 0.543338 268.464 72072.9193 19348984.21 141.2043902 3.068898
C31H60 hentriacontyne 432.8 840 0.8271 Organic Chemistry Handbook 156 400 160000 64000000 0.85 0.7225 0.614125 340 115600 39304000 155.8597116 0.089928
C33H68 tritriacontyne 464.89 882 0.8297 Organic Chemistry Handbook 580.57 1000 1000000 1000000000 0.89 0.7921 0.704969 890 792100 704969000 576.296492 0.736088
C36H70 1-hexatriacontyne 502.94 907 0.8312 Organic Chemistry Handbook
C37H72 heptatriacontyne 519.96 919 0.8319 Organic Chemistry Handbook
C38H68 tricontynylbenzene 524.94 957 0.8416 Organic Chemistry Handbook
C41H76 pentatriacontynylbenzene 569.04 1011 0.8581 Organic Chemistry Handbook
C42H78 hexatriaoctynylbenzene 583.06 1020 0.8581 Organic Chemistry Handbook 1204.449617
744.7796167
Heavy Crude – Property Estimation
Project by: Dr. Swami Narayanan, Arjun Gujar

BP SG MW MW API Exp Source % Diff - API % Diff - This work

deg F (this work)
329 0.816 141.2043902 133.56 137 API TDB 2.511 3.069
346.93 0.7815 142.4129386 143.03 147 Chevron, coco - WC 2.701 3.120
561.5 0.8708 211.7849905 227.89 223 Chevron, hamaca,ATM GO 2.193 5.029
722.88 0.921 302.2365348 314.96 308 Chevron, Ratawi,LVGO 2.260 1.871
893.49 0.9359 455.4490262 450.98 441 Chevron, hamaca,HVGO 2.263 3.276
908.82 0.9116 474.2477462 475.16 483 Chevron, coco, HVGO 1.623 1.812
935.2 0.9288 501.3183822 495.53 513 Chevron, coco, ATM RS 3.405 2.277
1008.4 1.0254 593.5147979 524 530 Chevron, Thevenardisland 1.132 11.984
1162.8 0.9717 805.2845417 764.25 738 Chevron, CPC - RESID 3.557 9.117
1211.1 0.9765 882.1365863 839.17 882 Chevron, coco, VAC RS 4.856 0.015
Average % Error 2.650 4.157
Binary Interaction Parameters
 Binary Interaction Parameters
• Large Engineering & Oil Companies have Physical Properties & Thermo
Groups

• Experts: They are usually PhD’s from reputed Universities with major
work done on the same subject during masters and PhD

• Property Slate is selected by experts before Design Engineer start

simulations

• They have their proprietary set of Binary Interaction Parameters which

are better than what comes with the programs

• Several large companies also have their own labs where they perform
measurements to get more accurate results
 Activity Coefficient Models
• An activity coefficient is a factor used in thermodynamics to
account for deviations from ideal behavior in a mixture of
chemical substances.
• Deviations from ideality are accommodated by modifying
the concentration by an activity coefficient.
• Analogously, expressions involving gases can be adjusted
for non-ideality by scaling partial pressures by a fugacity
coefficient.
 Activity Coefficient Models
• Margules

• NRTL

• Redlich-Kister

• UNIFAC

• UNIQUAC

• Van Laar

• Wilson
Activity Coefficient Models
Activity Coefficient Models
 Selection of Thermo-Model
The selection process is guided by considering the following:-
Process species and compositions.
• Pressure and temperature operating ranges.
• System phases involved.
• Nature of the fluids.
• Availability of data.
There are four categories of thermodynamic models:
• Equations-of-State (E-o-S)
• Activity coefficient (γ)
• Empirical
• Special system specific
 Equation of State

Guide for Property Method Selection

• Oil – SRK
• Oil with Water – SRKKD
• Gas – PR
• Chemicals – NRTL or activity coefficient
models
 Model Convergence
Equation: a / b = c, b = 0 to 1, say something like purity or efficiency

Example 1:
a=2
c=2

b = ??
Answer 1: b=1 √

Example 2:
a=2
c=1

b = ??
Answer 2: b = 2, X b must be between 0 to 1

In such cases, the model will never converge.

Model Convergence
Example:
No. of Stage = 10
Feed Stage = 5th
Overheads Purity = 0.99

Results: Model does not Converge

How to find what is wrong?

• Provide inputs such that the
program output will be overheads
purity
• Say we get purity of 0.9
• Try changing feed stage location

If still product purity doesn’t get close

to 0.99, try increasing number of stages
You may get 0.99 purity at 20 stages
Flash Unit Operation
Example Flowsheet
ASPEN, HYSYS & PRO/II Comparison
Specification ASPEN PLUS HYSYS PRO/II
Stream 2 Heavies from Decanter 1
Flow Rate(lb/hr) 667 663.5 662.3
Temperature 0 C -- 26.4 31.83
Mass Percent
THF 12.7 12.66 13.86
Water 87.3 87.33 86.13
n-Pentane 0.0001 0.01 0.00001

Stream 3 Organics from Decanter 1

Flow Rate(lb/hr) 3377 3380 3381.7
Temperature 0 C -- 26.4 31.8
Mass Percent
THF 74.1 74.1 74.6
Water 1.9 2.1 2.05
n-Pentane 23.9 23.8 23.34

Stream 4 Dried THF

Flow Rate(lb/hr) 2500 2501 2500
Temperature 0 C -- 69.22 69.2
Mass Percent
THF 100 100 100
Water 0 0 0
n-Pentane 0 0 0
ASPEN, HYSYS & PRO/II Comparison
Specification ASPEN PLUS HYSYS PRO/II
Stream 5 Heavies From Decanter 2
Flow Rate(lb/hr) 67 68.2 69.7
Temperature 0 C -- 26.6 34.7
Mass Percent
THF 0.05 0.14 0.5
Water 99.94 99.86 99.45
n-Pentane 0 0 0.0005

Stream 6 Recycle From Decanter 2 to Decanter 1

Flow Rate(lb/hr) 810 810 810
Temperature 0 C -- 26.6 34.7
Mass Percent
THF 0.28 0.59 2.55
Water 0.01 0.01 0.001
n-Pentane 99.71 99.39 97.43
Stream 7 Bottoms of Stripper Column
Flow Rate(lb/hr) 561 557.5 556.2
Temperature 0 C -- 100.8 100.8
Mass Percent
THF 0 0 0
Water 100 100 100
n-Pentane 0 0 0
ASPEN, HYSYS & PRO/II Comparison
Specification ASPEN PLUS HYSYS PRO/II
Stream 8 Overhead of Stripper Column & Feed to Decanter 1
Flow Rate(lb/hr) 106 106 106
Temperature 0 C -- 64.8 64.3
Mass Percent
THF 79.96 79.23 86.57
Water 19.98 20.71 13.34
n-Pentane 0.06 0.07 0.07
What Could have been wrong

• Pure Component Property Constants

• Thermo Data
• Tolerance
• Several Other Reasons
 Tips
1. Understand what you are doing
2. Find related literature published by reliable sources (paper
published at international conferences, or similar)
3. Make sure inputs are correct
4. Make sure Thermo-data is correct
5. Try to run the flowsheet in steps
6. Keep the model simple
7. Don’t expect program to calculate something that is impossible
8. Always remember its just an complex calculator; your inputs and
selected options are how the results are calculated
THANK YOU

&

GOOD LUCK