Opened 6 years ago
Closed 6 years ago
#5530 closed defect (invalid)
function can not called by model or function
Reported by: | Owned by: | Lennart Ochel | |
---|---|---|---|
Priority: | high | Milestone: | Future |
Component: | Code Generation | Version: | v1.13.2 |
Keywords: | Cc: |
Description
package uni model xyz parameter Integer length = 5; parameter Integer ID[length]={1,2,3,4,5}; parameter Real T=298.15; Real tau[length,length]; equation tau=uni.UNIFAC_BIP(length,ID,T); end xyz; model UNIFAC import data = Chemsep_Database; parameter data.Methylethylketone meth; parameter data.Aceticacid eth; //Instantiation of selected compounds parameter Chemsep_Database.General_Properties comp[NOC] = {meth, eth}; parameter Integer NOC = 2 "Number of components"; Real T=298.15; Real P=101325; Real compMolFrac[3,NOC]={{0.5,0.5},{0.5,0.5},{0.5,0.5}}; Real Psat[NOC]; Real gamma[NOC]; Real K[NOC]; //Activity Coefficient at the Bubble and Dew Points Real gammaBubl[NOC], gammaDew[NOC](each start = 1.5); //Real q[NOC] "Van der walls molecular surface area"; //Real r[NOC] "Van der walls molecular volume"; //Real e[5, NOC] "Group Surface area fraction of comp i"; equation for i in 1:NOC loop Psat[i] = Simulator.Files.Thermodynamic_Functions.Psat(comp[i].VP[:], 298); end for; (gamma,gammaBubl,gammaDew)=UNIFAC_M(NOC,/*comp.UNIFAC_MainGroup,*/comp.UNIFAC_SubGroup,Psat,T,P,compMolFrac); //(q,r,e) = UNIFAC_RQ(NOC,comp.UNIFAC_SubGroup); for i in 1:NOC loop K[i] = gamma[i] * Psat[i] / P; end for; end UNIFAC; function UNIFAC_M import dat = unifac; input Integer NOC; input Integer ID[NOC, 5, 2]; //input Integer ID_sub[NOC,5,2]; input Real Psat[NOC]; input Real T; input Real P; input Real X[3,NOC]; output Real gamma[NOC]; output Real gammaBubl[NOC]; output Real gammaDew[NOC]; protected parameter Integer N = 5; Integer length; Real i, j, k, l, str; algorithm length := 0; for i in 1:NOC loop str := 0; if i == 1 then for j in 1:N loop if ID[i, j, 1] <> 0 then length := length + 1; end if; end for; else for j in 1:N loop if ID[i,j,1]==0 then break; end if; for k in 1:i - 1 loop for l in 1:N loop if ID[k,l,1]==0 then break; elseif ID[i, j, 1] == ID[k, l, 1] then str := 1; end if; end for; end for; if str == 0 then length := length + 1; end if; str := 0; end for; end if; end for; (gamma,gammaBubl,gammaDew):=UNIFAC_ID(NOC,ID,/*ID_sub,*/length,Psat,T,P,X); end UNIFAC_M; function UNIFAC_ID import dat = unifac; input Integer NOC; input Integer ID[NOC, 5, 2]; //input Integer ID_sub[NOC,5,2]; input Integer length; input Real Psat[NOC]; input Real T; input Real P; input Real X[3,NOC]; output Real gamma[NOC]; output Real gammaBubl[NOC]; output Real gammaDew[NOC]; protected Integer ID_v[length]; Integer i, j, k, l, str; Integer v; parameter Integer N = 4; algorithm v:=1; for i in 1:NOC loop str := 0; if i == 1 then for j in 1:N loop if ID[i, j, 1] <> 0 then ID_v[v]:=ID[i, j, 1]; v := v + 1; end if; end for; else for j in 1:N loop if ID[i,j,1]==0 then break; end if; for k in 1:i - 1 loop for l in 1:N loop if ID[k,l,1]==0 then break; elseif ID[i, j, 1] == ID[k, l, 1] then str := 1; end if; end for; end for; if str == 0 then ID_v[v]:=ID[i, j, 1]; v := v + 1; end if; str := 0; end for; end if; end for; (gamma,gammaBubl,gammaDew):=UNIFAC_gamma(NOC,length,ID/*,ID_sub*/,ID_v,Psat,T,P,X); end UNIFAC_ID; function UNIFAC_gamma input Integer NOC; input Integer length; input Integer ID[NOC, 5, 2]; //input Integer ID_sub[NOC,5,2]; input Integer ID_v[length]; input Real Psat[NOC]; input Real T; input Real P; input Real X[3,NOC]; output Real gammac[NOC]; output Real gammaBubl[NOC]; output Real gammaDew[NOC]; protected //Intermediate values used to compute UNIFAC R and Q values Real q[NOC] "Van der walls molecular surface area"; Real r[NOC] "Van der walls molecular volume"; Real e[length, NOC] "Group Surface area fraction of comp i"; Real tau[length, length] "Boltzmann factors"; Real B[NOC, length] "UNIFAC parameter "; Real theta[length] "UNIFAC parameter"; Real sum[NOC]; Real S[length] "Unifac parameter "; Real J[NOC] "Surface area fraction of comp i"; Real L[NOC] "Molecular volume fraction of comp i"; //Activity Coefficients //Real gammac[NOC] "Combinatorial activity coefficient of comp i"; Real gammar[NOC] "Residual activity coefficient of comp i"; // Real gamma[NOC] " Activity coefficient"; // Real K[NOC] "Equlibrium constant of compound i"; //Fugacity coefficient at the Bubble and Dew Points Real liqfugcoeff_bubl[NOC], vapfugcoeff_dew[NOC]; //Excess Energy Properties Real resMolSpHeat[3], resMolEnth[3], resMolEntr[3]; //=============================================================================== //Bubble Point Calculation Variables Real theta_bubl[length] "UNIFAC parameter"; Real S_bubl[length] "Unifac parameter "; Real J_bubl[NOC] "Surface area fraction of comp i"; Real L_bubl[NOC] "Molecular volume fraction of comp i"; Real gammac_bubl[NOC] "Combinatorial activity coefficient of components at bubble point"; Real gammar_bubl[NOC] "Residual activity coefficient of components at bubble point"; Real sum_bubl[NOC]; //=============================================================================== //Dew Point Calculation Routine Real theta_dew[length] "UNIFAC parameter"; Real S_dew[length] "Unifac parameter "; Real J_dew[NOC] "Surface area fraction of comp i"; Real L_dew[NOC] "Molecular volume fraction of comp i"; Real gammac_dew[NOC] "combinatorial activity coefficient of components at dew point"; Real gammar_dew[NOC] "residual activity coefficient of components at dew point"; Real sum_dew[NOC]; Real dewLiqMolFrac[NOC](each start = 0.5); algorithm tau := UNIFAC_BIP(length,ID_v,T); (r,q,e) := UNIFAC_RQ(NOC,ID); for i in 1:NOC loop J[i] := r[i] / sum(r[:] .* X[2, :]); L[i] := q[i] / sum(q[:] .* X[2, :]); gammac[i] := exp(1 - J[i] + log(J[i]) + (-5 * q[i] * (1 - J[i] / L[i] + log(J[i] / L[i])))); end for; for j in 1:length loop theta[j] := sum(compMolFrac[2, :] .* q[:] .* e[j, :]) / sum(X[2, :] .* q[:]); end for; for i in 1:length loop S[i] := sum(theta[:] .* tau[:, i]); end for; for i in 1:NOC loop for j in 1:length loop for l in 1:m loop B[i, j] := sum(e[:, i] .* tau[:, j]); end for; end for; end for; sum[:] := fill(0, NOC); for j in 1:length loop for i in 1:NOC loop sum[i] := sum[i] + theta[j] * B[i, j] / S[j] - e[j, i] * log(B[i, j] / S[j]); gammar[i] := exp(q[i] * (1 - sum[i])); end for; end for; for i in 1:NOC loop gamma[i] := exp(log(gammar[i]) + log(gammac[i])); end for; for i in 1:NOC loop J_bubl[i] := r[i] / sum(r[:] .* X[1, :]); L_bubl[i] := q[i] / sum(q[:] .* X[1, :]); gammac_bubl[i] := exp(1 - J_bubl[i] + log(J_bubl[i]) + (-5 * q[i] * (1 - J_bubl[i] / L_bubl[i] + log(J_bubl[i] / L_bubl[i])))); end for; for j in 1:length loop theta_bubl[j] := sum(X[1, :] .* q[:] .* e[j, :]) / sum(X[1, :] .* q[:]); end for; for i in 1:length loop S_bubl[i] := sum(theta_bubl[:] .* tau[:, i]); end for; sum_bubl[:] := fill(0, NOC); for j in 1:length loop for i in 1:NOC loop sum_bubl[i] := sum_bubl[i] + theta_bubl[j] * B[i, j] / S_bubl[j] - e[j, i] * log(B[i, j] / S_bubl[j]); gammar_bubl[i] := exp(q[i] * (1 - sum_bubl[i])); end for; end for; for i in 1:NOC loop gammaBubl[i] := exp(log(gammar_bubl[i]) + log(gammac_bubl[i])); end for; //======================================================================================================= //Dew Point Calculation Routine for i in 1:NOC loop dewLiqMolFrac[i] := compMolFrac[1, i] * Pdew / (gammaDew[i] * Psat[i]); end for; for i in 1:NOC loop J_dew[i] := r[i] / sum(r[:] .* dewLiqMolFrac[:]); L_dew[i] := q[i] / sum(q[:] .* dewLiqMolFrac[:]); gammac_dew[i] := exp(1 - J_dew[i] + log(J_dew[i]) + (-5 * q[i] * (1 - J_dew[i] / L_dew[i] + log(J_dew[i] / L_dew[i])))); end for; for j in 1:length loop theta_dew[j] := sum(dewLiqMolFrac[:] .* q[:] .* e[j, :]) / sum(dewLiqMolFrac[:] .* q[:]); end for; for i in 1:length loop S_dew[i] := sum(theta_dew[:] .* tau[:, i]); end for; sum_dew[:] := fill(0, NOC); for j in 1:length loop for i in 1:NOC loop sum_dew[i] := sum_dew[i] + theta_dew[j] * B[i, j] / S_dew[j] - e[j, i] * log(B[i, j] / S_dew[j]); gammar_dew[i] := exp(q[i] * (1 - sum_dew[i])); end for; end for; for i in 1:NOC loop gammaDew[i] := exp(log(gammar_dew[i]) + log(gammac_dew[i])); end for; end UNIFAC_gamma; function UNIFAC_BIP input Integer length; input Integer ID[length]; input Real T; output Real tau[length, length] "Boltzmann factors"; protected Real A[length,length]; parameter Integer Main_ID[119] = {1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 31, 32, 33, 34, 34, 35, 36, 37, 38, 39, 39, 40, 40, 40, 41, 42, 42, 42, 42, 43, 43, 43, 44, 45, 45, 45, 45, 45, 45, 45, 45, 46, 46, 46, 46, 46, 46, 47, 47, 48, 48, 48, 49, 50, 50, 50, 52, 52, 53, 53, 53, 53, 53, 53, 54, 55, 56}; //ID number and name //[[1, 'CH2'], [2, 'C=C'], [3, 'ACH'], [4, 'ACCH2'], [5, 'OH'], [6, 'MeOH'], [7, 'H2O'], [8, 'ACOH'], [9, 'CH2CO'], [10, 'CHO'], [11, 'COOC'], [12, 'HCOO'], [13, 'CH2O'], [14, 'CNH2'], [15, 'CNH'], [16, 'C3N'], [17, 'ACNH2'], [18, 'Pyridine'], [19, 'CCN'], [20, 'COOH'], [21, 'CCl'], [22, 'CCl2'], [23, 'CCl3'], [24, 'CCl4'], [25, 'ACCl'], [26, 'CNO2'], [27, 'ACNO2'], [28, 'CS2'], [29, 'CH3SH'], [30, 'Furfural'], [31, 'DOH'], [32, 'I'], [33, 'Br'], [34, 'C#C'], [35, 'DMSO'], [36, 'ACRY'], [37, 'ClCC'], [38, 'ACF'], [39, 'DMF'], [40, 'CF2'], [41, 'COO'], [42, 'SiH2'], [43, 'SiO'], [44, 'NMP'], [45, 'CClF'], [46, 'CON'], [47, 'OCCOH'], [48, 'CH2S'], [49, 'Morpholine'], [50, 'Thiophene'],[51, NaN] [52, 'CH2SuCH2'], [53, 'Oxides'], [54, 'Anhydride'], [55, 'Aromatic Nitrile'], [56, 'Aromatic Bromo']] parameter Real BIP[56,56]={{0.0, 86.02, 61.13, 76.5, 986.5, 697.2, 1318.0, 1333.0, 476.4, 677.0, 232.1, 507.0, 251.5, 391.5, 255.7, 206.6, 920.7, 287.77, 597.0, 663.5, 35.93, 53.76, 24.9, 104.3, 11.44, 661.5, 543.0, 153.6, 184.4, 354.55, 3025.0, 335.8, 479.5, 298.9, 526.5, 689.0, -4.189, 177.12, 485.3, -2.859, 387.1, -244.59, 745.3, 0.0, 0.0, 0.0, 0.0, 187.0, 216.1, 92.99, 0, 808.59, 408.3, 718.01, 0, 153.72}, {-35.36, 0.0, 38.81, 74.15, 524.1, 787.6, 270.6, 526.1, 182.6, 448.8, 37.85, 333.5, 214.5, 240.9, 163.9, 61.11, 749.3, 280.5, 336.9, 318.9, -36.87, 58.55, -13.99, -109.7, 100.1, 357.5, 0, 76.30199999999999, 0, 262.9, 0, 0, 183.8, 31.14, 179.0, -52.87, -66.46, 125.8, -70.45, 449.4, 48.33, 0, 0, 220.3, 0, 390.9, 553.3, -617.0, 62.56, 0, 0, 200.94, 219.9, -677.25, 0, 0}, {-11.12, 3.446, 0.0, 167.0, 636.1, 637.35, 903.8, 1329.0, 25.77, 347.3, 5.994, 287.1, 32.14, 161.7, 122.8, 90.49, 648.2, -4.449, 212.5, 537.4, -18.81, -144.4, -231.9, 3.0, 187.0, 168.0, 194.9, 52.07, -10.43, -64.69, 210.4, 113.3, 261.3, 154.26, 169.9, 383.9, -259.1, 359.3, 245.6, 22.67, 103.5, -450.4, 252.7, 86.46, -5.869, 0, 268.1, 0, -59.58, -39.16, 0, 360.82, 171.49, 272.33, 22.06, 174.35}, {-69.7, -113.6, -146.8, 0.0, 803.2, 603.25, 5695.0, 884.9, -52.1, 586.6, 5688.0, 197.8, 213.1, 19.02, -49.29, 23.5, 664.2, 52.8, 6096.0, 872.3, -114.1, -111.0, -80.25, -141.3, -211.0, 3629.0, 4448.0, -9.451, 393.6, 48.49, 4975.0, 259.0, 210.0, -152.55, 4284.0, -119.2, -282.5, 389.3, 5629.0, -245.39, 69.26, -432.3, 238.9, 30.04, 0, 0, 333.3, 0, -203.6, 184.9, 0, 233.51, -184.68, 9.63, 795.38, -280.9}, {156.4, 457.0, 89.6, 25.82, 0.0, -137.1, 353.5, -259.7, 84.0, -203.6, 101.1, 267.8, 28.06, 83.02, 42.7, -323.0, -52.39, 170.0, 6.712000000000001, 199.0, 75.62, 65.28, -98.12, 143.1, 123.5, 256.5, 157.1, 488.9, 147.5, -120.5, -318.9, 313.5, 202.1, 727.8, -202.1, 74.27, 225.8, 101.4, -143.9, 0, 190.3, 683.3, 355.5, 46.38, -88.11, 200.2, 421.9, 0, 104.7, 57.65, 0, 215.81, 6.39, 0, 0, 147.97}, {16.51, -12.52, -50.0, -44.5, 249.1, 0.0, -181.0, -101.7, 23.39, 306.4, -10.72, 179.7, -128.6, 359.3, -20.98, 53.9, 489.7, 580.5, 53.28, -202.0, -38.32, -102.5, -139.4, -44.76, -28.25, 75.14, 457.88, -31.09, 17.5, -61.76, -119.2, 212.1, 106.3, -119.1, -399.3, -5.224, 33.47, 44.78, -172.4, 0, 165.7, 0, 0, 0, 72.96, 0, 0, 37.63, -59.4, -46.01, 0, 150.02, 98.2, 0, 0, 0}, {300.0, 496.1, 362.3, 377.6, -229.1, 289.6, 0.0, 324.5, -195.4, -116.0, 72.87, 233.87, 540.5, 48.89, 168.0, 304.0, 459.0, 459.0, 112.6, -14.09, 325.4, 370.4, 353.7, 497.5, 133.9, 220.6, 399.5, 887.1, 0, 188.0, 12.72, 0, 777.1, 0, -139.0, 160.8, 0, 0, 319.0, 0, -197.5, -817.7, 0, -504.2, 0, -382.7, -248.3, 0, 407.9, 0, 0, -255.63, -144.77, 0, 0, 580.28}, {275.8, 217.5, 25.34, 244.2, -451.6, -265.2, -601.8, 0.0, -356.1, -271.1, -449.4, -32.52, -162.9, -832.97, 0, 0, -305.5, -305.5, 0, 408.9, 0, 517.27, 0, 1827.0, 6915.0, 0, -413.48, 8484.0, 0, 0, -687.1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -494.2, 0, 0, -452.2, 0, 0, 0, 0, 0, 1005.0, 0, 0, 0, 0, 0, 0}, {26.76, 42.92, 140.1, 365.8, 164.5, 108.7, 472.5, -133.1, 0.0, -37.36, -213.7, -190.4, -103.6, 0, -174.2, -169.0, 6201.0, 7.341, 481.7, 669.4, -191.7, -130.3, -354.6, -39.2, -119.8, 137.5, 548.5, 216.1, -46.28, -163.7, 71.46, 53.59, 245.2, -246.6, -44.58, -63.5, -34.57, 0, -61.7, 0, -18.8, -363.8, 0, 0, 0, 0, 139.6, 0, 0, -162.6, 0, 0, -288.94, 91.01, 0, 179.74}, {505.7, 56.3, 23.39, 106.0, 529.0, -340.2, 480.8, -155.6, 128.0, 0.0, -110.3, 766.0, 304.1, 0, 0, 0, 0, 0, -106.4, 497.5, 751.9, 67.52, -483.7, 0, 0, 0, 0, 0, 0, 0, 0, 117.0, 0, 2.21, 0, -339.2, 172.4, 0, -268.8, 0, -275.5, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 79.71, 0, 0, 0}, {114.8, 132.1, 85.84, -170.0, 245.4, 249.63, 200.8, -36.72, 372.2, 185.1, 0.0, -241.8, -235.7, 0, -73.5, -196.7, 475.5, -0.13, 494.6, 660.2, -34.74, 108.9, -209.7, 54.57, 442.4, -81.13, 0, 183.0, 0, 202.3, -101.7, 148.3, 18.88, 71.48, 52.08, -28.61, -275.2, 0, 85.33, 0, 560.2, 0, 0, 0, 0, 0, 37.54, 0, 0, 0, 0, 0, 36.34, 446.9, 0, 0}, {329.3, 110.4, 18.12, 428.0, 139.4, 227.8, 124.63, -234.25, 385.4, -236.5, 1167.0, 0.0, -234.0, 0, 0, 0, 0, -233.4, -47.25, -268.1, 0, 31.0, -126.2, 179.7, 24.28, 0, 0, 0, 103.9, 0, 0, 0, 298.13, 0, 0, 0, -11.4, 0, 308.9, 0, -70.24, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -77.96, 0, 0, 0}, {83.36, 26.51, 52.13, 65.69, 237.7, 238.4, -314.7, -178.5, 191.1, -7.837999999999999, 461.3, 457.3, 0.0, -78.36, 251.5, 5422.3, -46.39, 213.2, -18.51, 664.6, 301.1, 137.8, -154.3, 47.67, 134.8, 95.18, 155.11, 140.9, -8.538, 170.1, -20.11, -149.5, -202.3, -156.57, 128.8, 0, 240.2, -48.25, 254.8, -172.51, 417.0, -588.9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 567.0, 102.21, 0, 0}, {-30.48, 1.163, -44.85, 296.4, -242.8, -481.7, -330.48, -870.8, 0, 0, 0, 0, 222.1, 0.0, -107.2, -41.11, -200.7, 0, 358.9, 0, -82.92, 0, 0, -99.81, 30.05, 0, 0, 0, -70.14, 0, 0, 0, 0, 0, 874.19, 0, 0, 0, -164.0, 0, 0, 1338.0, 202.7, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {65.33, -28.7, -22.31, 223.0, -150.0, -370.3, -448.2, 0, 394.6, 0, 136.0, 0, -56.08, 127.4, 0.0, -189.2, 138.54, 431.49, 147.1, 0, 0, 0, 0, 71.23, -18.93, 0, 0, 0, 0, 0, 939.07, 0, 0, 0, 0, 0, 0, -273.9, -255.22, 0, -38.77, -664.4, 275.9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {-83.98, -25.38, -223.9, 109.9, 28.6, -406.8, -598.8, 0, 225.3, 0, 2889.0, 0, -194.1, 38.89, 865.9, 0.0, 287.43, 0, 1255.1, 0, -182.91, -73.85, -352.9, -262.0, -181.9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 243.1, 0, 0, 570.9, 22.05, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {1139.0, 2000.0, 247.5, 762.8, -17.4, -118.1, -341.6, -253.1, -450.3, 0, -294.8, 0, 285.36, -15.07, 64.3, -24.46, 0.0, 89.7, -281.6, -396.0, 287.0, -111.0, 0, 882.0, 617.5, 0, -139.3, 0, 0, 0, 0.1004, 0, 0, 0, 0, 0, 0, 0, -334.4, 0, -89.42, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {-101.6, -47.63, 31.87, 49.8, -132.3, -378.2, -332.9, -341.6, 29.1, 0, 8.87, 554.4, -156.1, 0, -207.66, 0, 117.4, 0.0, -169.7, -153.7, 0, -351.6, -114.7, -205.3, -2.17, 0, 2845.0, 0, 0, 0, 0, 0, -60.78, 0, 0, 0, 160.7, -196.3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -136.6, 0, 0, 0, 98.82, 0, 0}, {24.82, -40.62, -22.97, -138.4, 185.4, 162.6, 242.8, 0, -287.5, 224.66, -266.6, 99.37, 38.81, -157.3, -108.5, -446.86, 777.4, 134.3, 0.0, 205.27, 4.933, -152.7, -15.62, -54.86, -4.624, -0.515, 0, 230.9, 0.4604, 0, 177.5, 0, -62.17, -203.0, 0, 81.57, -55.77, 0, -151.5, 0, 120.3, 0, 0, 0, 0, 0, 151.8, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {315.3, 1264.0, 62.32, 89.86, -151.0, 339.8, -66.17, -11.0, -297.8, -165.5, -256.3, 193.9, 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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, {-20.31, 0, -106.7, 568.47, 284.28, 0, 401.2, 0, 106.21, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -108.37, 5.76, 0, -272.01, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 107.84, -33.93, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}}; //BIP overview // a1,1 a1,2 a1,3 ... a1,56 // a2,1 // a3,1 // . // . // . // a56,1 // Data are devloped with the help of python script and DWSIM parameter Integer i,j; algorithm for i in 1:length loop for j in 1:length loop A[i,j]:=BIP[Main_ID[ID[i]],Main_ID[ID[j]]]; end for; end for; for i in 1:length loop //tau_m_k=exp((-a_m_k)/t) tau[i, :] := exp((-A[i, :]) / T); end for; end UNIFAC_BIP; function UNIFAC_RQ input Integer NOC; input Integer length; input Integer ID_sub[NOC,5,2]; output Real ri[NOC]; output Real qi[NOC]; output Real ei[length,NOC]; protected //RQ data base //[[1, 'CH2', 'CH3'], [2, 'CH2', 'CH2'], [3, 'CH2', 'CH'], [4, 'CH2', 'C'], [5, 'C=C', 'CH2=CH'], [6, 'C=C', 'CH=CH'], [7, 'C=C', 'CH2=C'], [8, 'C=C', 'CH=C'], [9, 'C=C', 'C=C'], [10, 'ACH', 'ACH'], [11, 'ACH', 'AC'], [12, 'ACCH2', 'ACCH3'], [13, 'ACCH2', 'ACCH2'], [14, 'ACCH2', 'ACCH'], [15, 'OH', 'OH'], [16, 'MeOH', 'CH3OH'], [17, 'H2O', 'H2O'], [18, 'ACOH', 'ACOH'], [19, 'CH2CO', 'CH3CO'], [20, 'CH2CO', 'CH2CO'], [21, 'CHO', 'CHO'], [22, 'COOC', 'CH3COO'], [23, 'COOC', 'CH2COO'], [24, 'HCOO', 'HCOO'], [25, 'CH2O', 'CH3O'], [26, 'CH2O', 'CH2O'], [27, 'CH2O', 'CHO'], [28, 'CH2O', 'THF'], [29, 'CNH2', 'CH3NH2'], [30, 'CNH2', 'CH2NH2'], [31, 'CNH2', 'CHNH2'], [32, 'CNH', 'CH3NH'], [33, 'CNH', 'CH2NH'], [34, 'CNH', 'CHNH'], [35, 'C3N', 'CH3N'], [36, 'C3N', 'CH2N'], [37, 'ACNH2', 'ACNH2'], [38, 'Pyridine', 'C5H5N'], [39, 'Pyridine', 'C5H4N'], [40, 'Pyridine', 'C5H3N'], [41, 'CCN', 'CH3CN'], [42, 'CCN', 'CH2CN'], [43, 'COOH', 'COOH'], [44, 'COOH', 'HCOOH'], [45, 'CCl', 'CH2Cl'], [46, 'CCl', 'CHCl'], [47, 'CCl', 'CCl'], [48, 'CCl2', 'CH2Cl2'], [49, 'CCl2', 'CHCl2'], [50, 'CCl2', 'CCl2'], [51, 'CCl3', 'CHCl3'], [52, 'CCl3', 'CCl3'], [53, 'CCl4', 'CCl4'], [54, 'ACCl', 'ACCl'], [55, 'CNO2', 'CH3NO2'], [56, 'CNO2', 'CH2NO2'], [57, 'CNO2', 'CHNO2'], [58, 'ACNO2', 'ACNO2'], [59, 'CS2', 'CS2'], [60, 'CH3SH', 'CH3SH'], [61, 'CH3SH', 'CH2SH'], [62, 'Furfural', 'Furfural'], [63, 'DOH', 'DOH'], [64, 'I', 'I'], [65, 'Br', 'Br'], [66, 'C#C', 'CH#C'], [67, 'C#C', 'C#C'], [68, 'DMSO', 'DMSO'], [69, 'ACRY', 'Acrylonitrile'], [70, 'ClCC', 'Cl-C=C'], [71, 'ACF', 'ACF'], [72, 'DMF', 'DMF'], [73, 'DMF', 'HCON(CH2)2'], [74, 'CF2', 'CF3'], [75, 'CF2', 'CF2'], [76, 'CF2', 'CF'], [77, 'COO', 'COO'], [78, 'SiH2', 'SiH3'], [79, 'SiH2', 'SiH2'], [80, 'SiH2', 'SiH'], [81, 'SiH2', 'Si'], [82, 'SiO', 'SiH2O'], [83, 'SiO', 'SiHO'], [84, 'SiO', 'SiO'], [85, 'NMP', 'NMP'], [86, 'CClF', 'CCl3F'], [87, 'CClF', 'CCl2F'], [88, 'CClF', 'HCCl2F'], [89, 'CClF', 'HCClF'], [90, 'CClF', 'CClF2'], [91, 'CClF', 'HCClF2'], [92, 'CClF', 'CClF3'], [93, 'CClF', 'CCl2F2'], [94, 'CON', 'CONH2'], [95, 'CON', 'CONHCH3'], [96, 'CON', 'CONHCH2'], [97, 'CON', 'CON(CH3)2'], [98, 'CON', 'CONCH3CH2'], [99, 'CON', 'CON(CH2)2'], [100, 'OCCOH', 'C2H5O2'], [101, 'OCCOH', 'C2H4O2'], [102, 'CH2S', 'CH3S'], [103, 'CH2S', 'CH2S'], [104, 'CH2S', 'CHS'], [105, 'Morpholine', 'morpholine'], [106, 'Thiophene', 'C4H4S'], [107, 'Thiophene', 'C4H3S'], [108, 'Thiophene', 'C4H2S'], [109, 'CH2SuCH2', 'CH2SuCH2'], [110, 'CH2SuCH2', 'CH2SuCH'], [111, 'Oxides', 'CH2OCH2'], [112, 'Oxides', 'CH2OCH'], [113, 'Oxides', 'CH2OC'], [114, 'Oxides', 'CHOCH'], [115, 'Oxides', 'CHOC'], [116, 'Oxides', 'COC'], [117, 'Anhydride', 'O=COC=O'], [118, 'Aromatic Nitrile', 'AC-CN'], [119, 'Aromatic Bromo', 'AC-Br']] parameter Real RQ[119,2] = {{0.9011, 0.848}, {0.6744, 0.54}, {0.4469, 0.228}, {0.2195, 0.0}, {1.3454, 1.176}, {1.1167, 0.867}, {1.1173, 0.988}, {0.8886, 0.6759999999999999}, {0.6605, 0.485}, {0.5313, 0.4}, {0.3652, 0.12}, {1.2663, 0.968}, {1.0396, 0.66}, {0.8121, 0.348}, {1.0, 1.2}, {1.4311, 1.432}, {0.92, 1.4}, {0.8952, 0.68}, {1.6724, 1.4480000000000002}, {1.4457, 1.18}, {0.998, 0.948}, {1.9031, 1.7280000000000002}, {1.6764, 1.42}, {1.242, 1.188}, {1.145, 1.088}, {0.9183, 0.78}, {0.6908, 0.46799999999999997}, {0.9183, 1.1}, {1.5959, 1.544}, {1.3692, 1.236}, {1.1417, 0.924}, {1.4337, 1.244}, {1.207, 0.9359999999999999}, {0.9795, 0.624}, {1.1865, 0.94}, {0.9597, 0.632}, {1.06, 0.816}, {2.9993, 2.113}, {2.8332, 1.8330000000000002}, {2.667, 1.5530000000000002}, {1.8701, 1.724}, {1.6434, 1.416}, {1.3013, 1.224}, {1.528, 1.5319999999999998}, {1.4654, 1.264}, {1.238, 0.9520000000000001}, {1.0106, 0.7240000000000001}, {2.2564, 1.9980000000000002}, {2.0606, 1.6840000000000002}, {1.8016, 1.4480000000000002}, {2.87, 2.41}, {2.6401, 2.184}, {3.39, 2.91}, {1.1562, 0.8440000000000001}, {2.0086, 1.868}, {1.7818, 1.56}, {1.5544, 1.248}, {1.4199, 1.104}, {2.057, 1.65}, {1.8769999999999998, 1.676}, {1.651, 1.368}, {3.168, 2.484}, {2.4088, 2.248}, {1.264, 0.992}, {0.9492, 0.8320000000000001}, {1.2919999999999998, 1.088}, {1.0613, 0.784}, {2.8266, 2.472}, {2.3144, 2.052}, {0.7909999999999999, 0.7240000000000001}, {0.6948, 0.524}, {3.0856, 2.736}, {2.6322, 2.12}, {1.406, 1.38}, {1.0105, 0.92}, {0.615, 0.46}, {1.38, 1.2}, {1.6035, 1.263}, {1.4443, 1.006}, {1.2853, 0.7490000000000001}, {1.047, 0.41}, {1.4838, 1.062}, {1.3030000000000002, 0.764}, {1.1044, 0.466}, {3.9810000000000003, 3.2}, {3.0356, 2.6439999999999997}, {2.2287, 1.916}, {2.406, 2.116}, {1.6493, 1.416}, {1.8174, 1.6480000000000001}, {1.9669999999999999, 1.828}, {2.1721, 2.1}, {2.6243, 2.376}, {1.4515, 1.248}, {2.1905, 1.796}, {1.9637, 1.4880000000000002}, {2.8589, 2.428}, {2.6322, 2.12}, {2.4054, 1.8119999999999998}, {2.1226, 1.9040000000000001}, {1.8952, 1.5919999999999999}, {1.6130000000000002, 1.368}, {1.3863, 1.06}, {1.1589, 0.748}, {3.4739999999999998, 2.7960000000000003}, {2.8569, 2.14}, {2.6908, 1.86}, {2.5247, 1.58}, {2.6869, 2.12}, {2.4595, 1.808}, {1.5926, 1.32}, {1.3652, 1.008}, {1.1378, 0.78}, {1.1378, 0.696}, {0.9103, 0.46799999999999997}, {0.6829, 0.24}, {1.7732, 1.52}, {1.3342, 0.996}, {1.3629, 0.972}}; //Read the value RQ[RQ_ID,:]; return [Rk, Qk] array Integer i ,j, k; algorithm qi:=zeros(NOC); ri:=zeros(NOC); ei:=zeros(5,NOC); //surface area constant for i in 1:NOC loop for j in 1:length loop k :=ID_sub[i,j,1]; if k>0 then //qi[i] := sum(V[i, :] .* Q[i, :]); qi[i] := qi[i] + ID_sub[i,j,2] .* RQ[k,2]; //surface volume constant //ri[i] := sum(V[i, :] .* R[i, :]); ri[i] := ri[i]+ ID_sub[i,j,2] .* RQ[k,1]; else //qi[i] := sum(V[i, :] .* Q[i, :]); qi[i] := qi[i]+0; //surface volume constant //ri[i] := sum(V[i, :] .* R[i, :]); ri[i] := ri[i]+0; end if; end for; end for; for i in 1:NOC loop for j in 1:length loop k :=ID_sub[i,j,1]; if k>0 then ei[j, i] := ID_sub[i,j,2] .* RQ[k,2] / qi[i]; else ei[j, i] := 0; end if; end for; end for; end UNIFAC_RQ; end uni;
I am not able to call the UNIFAC_BIP function in any means.
error is given by OM is
[1] 16:40:14 Translation Error
[xyz: 8:1-8:32]: Class uni.UNIFAC_BIP not found in scope xyz (looking for a function or record).
[2] 16:40:14 Translation Error
Error occurred while flattening model xyz
Attachments (1)
Change History (2)
by , 6 years ago
Attachment: | Unifac.rar added |
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comment:1 by , 6 years ago
Resolution: | → invalid |
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Status: | new → closed |
When I try to simulate the model I get a type error before the errors that you posted. The issue is that Main_ID
is declared as an array of 119 elements in UNIFAC_BIP
, but the binding equation has only 118 values.
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required file for demo