23 Appendix
23.2 Example for “Display Detailed Pure Component Properties Overview”
23.2.1 Example Output for n-Hexane
Property PointsSets Temperature RangePressure Range States Sets
Boiling Point 1 1 (-) (-) Vapor-Liquid 1
Compressibility (isentropic) 11 8 293-333 K (-) Liquid 8
Compressibility (isothermal) 5 2 293-318 K (-) Liquid 2
Compressibility Factor (isothermal)45 3 523-573 K 1520-10133 kPa Vapor 3 Figure 176: Detailed Pure Component Properties Overview
Critical Data 72 71 (-) (-) Critical Point 71
Density 4945 820 178-623 K 0-1078830 kPa Liquid 751
Vapor 24
Supercritical 17 Liquid Phase of VLE 12 Vapor Phase of VLE 9 Superheated Liquid 4 Critical Point 3
Dielectric Constant 292 63 182-473 K 98-400000 kPa Liquid 63
Diffusion Coefficient 25 6 193-348 K 100-24300 kPa Liquid 6
Dynamic Viscosity 1881 264 175-631 K 0-1176798 kPa Liquid 223
Vapor 23
Superheated Liquid 12 Vapor Phase of VLE 2
Vapor-Liquid 1
Supercooled Liquid 1 Supercritical 1 Liquid Phase of VLE 1
Entropy 3 3 298-298 K (-) Vapor 3
Flash Point 4 4 247-262 K (-) Liquid 4
G-function (G-G0)/T 35 3 298-1500 K (-) Vapor 3
Heat of Fusion 7 7 176-178 K 101-101 kPa Solid-Liquid 7
Heat of Vaporization 66 14 298-508 K (-) Vapor-Liquid 14
Ideal Gas Heat Capacity 42 5 298-1500 K (-) Ideal Gas 5
Kinematic Viscosity 55 18 178-423 K (-) Liquid 18
Melting Point 39 33 (-) (-) Solid-Liquid 33
Molar Heat Capacity (cP) 1101 125 13-624 K 98-863800 kPa Liquid 94
Vapor 20
Critical Point 6
Solid 4
Liquid Phase of VLE 1
Molar Heat Capacity (cV) 803 31 243-653 K 5000-700000 kPaVapor 16
Liquid 14
Liquid Phase of VLE 1
Molar Saturation Heat Capacity 15 2 278-348 K (-) Liquid 2
Speed of Sound 1297 180 183-521 K 0-980665 kPa Liquid 166
Superheated Liquid 5
Vapor 4
Liquid Phase of VLE 4 Supercritical 1
Std. Heat of Combustion 4 4 291-298 K (-) Liquid 4
Std. Heat of Formation 5 5 291-298 K (-) Liquid 3
Vapor 2
Triple Point 1 1 (-) (-) Solid-Liquid-Vapor 1
Vapor Pressure 1703 383 174-508 K 0-3058 kPa Vapor-Liquid 383
Virial Coefficients 85 20 298-663 K (-) Vapor 20
List of Figures
Figure 1: Windows Program Group...8
Figure 2: Dortmund Data Bank Start Dialog (Query Definition Dialog)...9
Figure 3: Search Buttons...10
Figure 4: Context Menu - Query Window...12
Figure 5: Display Structure...12
Figure 6: Entering DDB Component Codes...13
Figure 7: Importing Aspen Components...15
Figure 8: PRO/II Component Import...16
Figure 9: UniSim Design Component Import...16
Figure 10: Simulis Thermodynamics Component Import...17
Figure 11 Search for References...18
Figure 12 Literature Search Result...18
Figure 13: Data Sets from Specified Literature...19
Figure 14 Search by Data Set Numbers...19
Figure 15: Pure Component Properties Search...20
Figure 16: Question Dialog...21
Figure 17: List of Questions...21
Figure 18: Property Search - Data Set List...21
Figure 19: Property Search - Component List...21
Figure 20: VLE/AZD/SLE Temperature/Pressure Search Criteria...22
Figure 21: Search Result in Standard Query Window...23
Figure 22: Search Result as Data Point Table...23
Figure 23: Selectivity Search...24
Figure 24: Selectivity Diagram...24
Figure 25: Data Banks and Pure Component Property Preselection...25
Figure 26: Data Bank Preselection...25
Figure 27: Pure Component Properties - Property Preselection...26
Figure 28: Extended Database - Property Preselection...27
Figure 29: Other Search Options...28
Figure 30: Multiple Properties PCP Data Set Expansion...29
Figure 31 Data Bank Statistics (arbitrary numbers, not related to the distribution)...30
Figure 32 Statistics on Systems...31
Figure 33 Statistics on Pure Component Properties...31
Figure 34: Additional Statistics...32
Figure 35: Journals...33
Figure 36: References per Year...34
Figure 37: Mixture Prediction, Main Dialog...35
Figure 38: Query Result...37
Figure 39: File Main Menu...38
Figure 40: Show Sub Menu...38
Figure 41: Checking Interaction Parameter Availability...39
Figure 42: Detailed Parameter Availability Check for modified UNIFAC (Dortmund)...39
Figure 43: Check for Needed Basic Data...40
Figure 50: Reference Details...44
Figure 51: Sort Order...45
Figure 52: Query Result Context Menu...46
Figure 53: Show List Sub Menu...46
Figure 54: Component Details Sub Menu...46
Figure 55: Plot Sub Menu...46
Figure 56: Query Result Grid Sub Menu...47
Figure 57 Remove Data Sets Dialog...47
Figure 58 Sub List Overview...48
Figure 59 Overview for ACT...48
Figure 60 References...48
Figure 61 Systems...48
Figure 62 Components...48
Figure 63: Single Data Set...50
Figure 64 Quality and Source Settings...51
Figure 65: Data Set Display Options...53
Figure 66 Structure appended to Single Set Display...55
Figure 67: Query Result Display Options...56
Figure 68: Numbers and Names...57
Figure 69: DDB Number Only...57
Figure 70: Names Only...57
Figure 71 Pure Component Properties: Units...61
Figure 72 Unit Drop-Down Menu...61
Figure 73: Consistency Test Menu...62
Figure 74: Point-to-Point Consistency Test...62
Figure 75: Area Test...63
Figure 76: Othmer-Tobias Correlation...65
Figure 77: Hand Correlation...66
Figure 78: LLE Data Set No. 1367...67
Figure 79 Sub Menu for Editing Functions...68
Figure 80: Quality/Source Settings...69
Figure 81 Evaluation of Azeotropy...69
Figure 82 Changing Literature Number...71
Figure 83 Comment Dialog...72
Figure 84: Append Comment Dialog (Multiple Sets)...72
Figure 85: Change Component Order...73
Figure 86: gE Model Parameters from Activity Coefficients at Infinite Dilution...74
Figure 87: Apelblat Regression - Table Output...75
Figure 88: Apelblat Regression - Plot Output...76
Figure 89: Data Set Conversion to ELE Format...77
Figure 90: Statistics Sub Menus...78
Figure 91: Statistics Tool Button Sub Menu...78
Figure 92 Data Bank Statistics...79
Figure 93 Systems Statistics...79
Figure 94 Pure Component Properties Statistics...80
Figure 95: Polymer Data Statistics...81
Figure 96: Systems List - Text Output...82
Figure 97: Systems List - Table Output...82
Figure 98: Triangle Diagram for Binary Systems...83
Figure 99: Triangle for Binary Systems - Settings...83
Figure 100: Binary Systems - Tabular Display...84
Figure 101: Rotated Component Names...85
Figure 102: Statistics - Pure Component Properties Overview...86
Figure 103: Prediction of Activity Coefficients at Infinite Dilution - Binary Solvents...87
Figure 104: Prediction of Activity Coefficient at Infinite Dilution...88
Figure 105: Activity Coefficient Diagram...89
Figure 106: Selectivity Diagram...89
Figure 107: Selectivity Prediction Dialog...90
Figure 108: Prediction of Azeotropic Data...91
Figure 109 Prediction of Vapor-Liquid Equilibria of Electrolyte-Containing Systems...92
Figure 110: Prediction of Gas Solubilities...93
Figure 111: Prediction of Excess Enthalpies...94
Figure 112 Prediction of Vapor-Liquid Equilibria...95
Figure 113: Error hint for EOS predictions...96
Figure 114: SCF Calculation...97
Figure 115: Solubility in a Supercritical Fluid...99
Figure 116: Phase Envelope Calculation...100
Figure 117: Phase Envelopes: Pure Component Vapor Pressures...101
Figure 118: Phase Envelopes: Show Legend...101
Figure 119: Prediction of Miscibility...102
Figure 120: Prediction of Pure Component Properties...103
Figure 121: Prediction of Octanol-Water Partition Coefficients...104
Figure 122: Prediction of Solid-Liquid Equilibria...105
Figure 123: Solubility in Binary Solvents...107
Figure 124: Solubility of a high-melting component in a binary solvent mixture (Example: Anthracene in Octane/Toluene)...108
Figure 125: Prediction of Excess Volumes...109
Figure 126: Mixture Viscosity Prediction...110
Figure 127: Mixture Flash Point Prediction...111
Figure 128: Mixture Thermal Conductivity Calculation...112
Figure 129: Main Dialog for Entering gE Model Parameters...113
Figure 130: gE Model Parameters Editing Dialog...113
Figure 131: Parameter Set Selection...114
Figure 132: Aspen Parameter Exchange...115
Figure 133: Copying Parameters...115
Figure 134: Aspen Version...115
Figure 135: Checking Availability of Parameters...116
Figure 136: Checking Availability of Parameters of Group Contribution Methods...116
Figure 137: Calculation Settings for Aspen Simulator...117
Figure 138: Query Component List...118
Figure 139: Query Result for Binary System...119
Figure 140: Query Result with VLE Predict Button...119
Figure 141 Activated PRO/II Model; PRO/II Project File...120
Figure 142: Thermodynamic Set...120
Figure 143: PRO/II Project Additional Information...120
Figure 144: Calculate All Pressures...121
Figure 145: Predict Buttons...121
Figure 146: VLE x/y Diagram...121
Figure 153: VLE T/x,y Diagram...125
Figure 154: VLE x/y Diagram...126
Figure 155: Query component list...127
Figure 156: Query result for a binary system...127
Figure 157: Query result with VLE prediction button...127
Figure 158: VLE prediction components...128
Figure 159: Calculate all pressures...128
Figure 160: Predict and Plot...129
Figure 161: VLE T/x,y diagram...129
Figure 162: VLE x/y diagram...130
Figure 163: Fit of Adsorbent-Adsorptive Equilibria...131
Figure 164: Fit of Excess Properties...131
Figure 165 Plot Result for Excess Properties' Fit (Volume)...133
Figure 166: Excess Properties Fit: Store Parameters...134
Figure 167: Result of Henry Coefficients Fit...135
Figure 168: Gas Solubilities: Fit of Henry Coefficients...135
Figure 169: Transfer to VLE Regression...135
Figure 170: Fitting Binary LLE Data Sets...136
Figure 171: Fitting Ternary LLE Data Sets...136
Figure 172 Storing Fitted LLE Parameters...136
Figure 173: LLE Fit Result...137
Figure 174: Fitting SLE Data Sets...137
Figure 175: Storing Parameters...138
Figure 176: SLE Fit Result...138
Figure 177 :Fitting VLE Data Sets...140
Figure 178: Manual Modification of Start Values...140
Figure 179: DCDS Compatible Output...141
Figure 180: Quick Plot...144
Figure 181: Data Set Collector...144
Figure 182: Vapor-liquid-liquid-solid Equilibrium of 1-Butanol and Water...145
Figure 183: Aspen INP Export - Data Set List – Mixture Data Banks...150
Figure 184: Aspen INP Export - Data Set List – Pure Component Properties Data Bank...152
Figure 185: Data Points Export - Data Set List...153
Figure 186: Data Points Export - Result Table...154
Figure 187: Detailed Pure Component Properties Overview...155