How to customize components containing carbonate in Aspen
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During the simulation of carbonate separation, the Aspen database did not contain methyl ethyl carbonate; therefore, the custom component function was used. The molecular structure is as follows: 1 C – single bond to O – 2 O – single bond to C – 3 C – single bond to O – 4 O – single bond to C – 5 C – single bond to C – 6 C – single bond to O – 3 C – double bond. An error message appeared during execution: “WARNING: IN THE PHYSICAL PROPERTY SYSTEM’S FUNCTIONAL GROUP GENERATION PROCESS, THE UNIF-LBY METHOD COULD NOT BE USED FOR COMPONENT ZZ. THE FOLLOWING ATOMS WAS NOT FOUND: C3O7.” In other words, there is a problem with the final C=O double bond. Carbonates actually do have such double bonds, so how can this issue be resolved? That expert gave some advice
The problems I’m encountering have become more serious. The INFORMATION BINARY PARAMETERS HOCETA (DATA SET 1) FOR MODEL ESHOC ARE RETRIEVED FROM SDF TABLE. TABLE NAME = ESHOC. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE GENERATION OF FUNCTIONAL GROUPS FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED FOR COMPONENT MC. THE FOLLOWING ATOMS WAS NOT MATCHED: C2O4. FUNCTIONAL GROUPS GENERATED: GROUP NUMBER, NUMBER OF OCCURRENCES – GROUP NUMBER, NUMBER OF OCCURRENCES: 1680, 1; 1615, 1. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME RENON FOR THE COMPONENT PAIR CARBO-01 AND UREA CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME UNIQUAC FOR THE COMPONENT PAIR CARBO-01 AND UREA CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME RENON FOR THE COMPONENT PAIR METHA-01 AND UREA CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME UNIQUAC FOR THE COMPONENT PAIR METHA-01 AND UREA CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. THE STRUCTURE FOR COMPONENT UREA HAS NOT BEEN DEFINED. PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES; PLEASE USE THE “STRUCTURES” SECTION TO DEFINE THE STRUCTURES OF THIS COMPONENT. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME RENON FOR THE COMPONENT PAIR UREA AND DIMET-01 CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME RENON FOR THE COMPONENT PAIR UREA AND AMMON-01 CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME RENON FOR THE COMPONENT PAIR UREA AND MC CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME RENON FOR THE COMPONENT PAIR UREA AND WATER CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME UNIQUAC FOR THE COMPONENT PAIR UREA AND DIMET-01 CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME UNIQUAC FOR THE COMPONENT PAIR UREA AND AMMON-01 CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME UNIQUAC FOR THE COMPONENT PAIR UREA AND MC CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE PROP-NAME UNIQUAC FOR THE COMPONENT PAIR UREA AND WATER CANNOT BE ESTIMATED USING THE UNIFAC METHOD AS SPECIFIED, DUE TO MISSING INPUT PARAMETERS: STRUCTUR, GMUFR, GMUFQ. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, PARAMETER PLXANT (DATA SET 1) FOR COMPONENT MC: AN UNREALISTIC VAPOR PRESSURE WAS CALCULATED AT THE NORMAL BOILING POINT. THE VALUE SHOULD BE WITHIN 10% OF 1D5 N/SQM; PLEASE CHECK YOUR INPUT VALUES FOR THE ANTOINE PARAMETERS. * WARNING: IN THE “STREAM” SECTION, STARTING AT LINE 217, THE STREAM NAME IS MET-PURE. THE MOLE FLOWS OF THE SUBSTREAMS labeled “MIXED” ARE NORMALIZED TO THE TOTAL MOLE FLOW VALUE. * WARNING: IN THE “STREAM” SECTION, STARTING AT LINE 221, THE STREAM NAME IS METHANOL. THE MOLE FLOWS OF THE SUBSTREAMS labeled “MIXED” ARE NORMALIZED TO THE TOTAL MOLE FLOW VALUE. * WARNING: IN THE “STREAM” SECTION, STARTING AT LINE 225, THE STREAM NAME IS URE. THE MASS FRACCIONS ARE NORMALIZED TO ONE. Flowsheet Analysis: COMPUTATION ORDER FOR THE FLOWSHET: MIXRE, HEAT1, REA-DIS. Calculations have begun… Block: MIXRE; Model: MIXER. * WARNING: IN THE PHYSICAL PROPERTY SYSTEM, THE EQUATION OF STATE MODEL ESHOC CALCULATES A REDUCED DENSITY OF -1.11 AT A TEMPERATURE OF 306.735 AND A PRESSURE OF 0.12000E+07. THE REDUCED DENSITY IS GREATER THAN 0.5; THE RESULTS MAY CONTAIN SIGNIFICANT ERRORS. Block: HEAT1; Model: HEATER. Block: REA-DIS; Model: RADFRAC. * WARNING: THE FEED PRESSURE OF 0.12000E+07 N/SQM FOR STREAM MIX-H IS LOWER THAN THE PRESSURE OF 0.12574E+07 N/SQM IN STAGE 16. Convergence iterations: OL, ML, IL; Err/Tol: 1, 1, 3; 1854.6; 2, 1, 3; 1507.8; 3, 1, 2; 267.93; 4, 1, 2; 152.79; 5, 1, 2; 73.500; 6, 1, 1; 20.230; 7, 1, 1; 9.3208; 8, 1, 2; 2.9931; 9, 1, 2; 1.4494; 10, 1, 1; 0.33171. -> Simulation calculations completed… -> Results are being generated…
Does anyone know how to set up an electrolyte similar to one containing carbonate components? Any advice would be appreciated. Thank you!
I’ve encountered the same problem and don’t know how to solve it