diff options
Diffstat (limited to 'Simulator/Simulator/Files/ThermodynamicPackages/UNIQUAC.mo')
| -rw-r--r-- | Simulator/Simulator/Files/ThermodynamicPackages/UNIQUAC.mo | 349 |
1 files changed, 0 insertions, 349 deletions
diff --git a/Simulator/Simulator/Files/ThermodynamicPackages/UNIQUAC.mo b/Simulator/Simulator/Files/ThermodynamicPackages/UNIQUAC.mo deleted file mode 100644 index 932c692..0000000 --- a/Simulator/Simulator/Files/ThermodynamicPackages/UNIQUAC.mo +++ /dev/null @@ -1,349 +0,0 @@ -within Simulator.Files.ThermodynamicPackages; - - model UNIQUAC - //Libraries - import Simulator.Files.*; - //Parameter Section - //Binary Interaction Parameters - //Function :BIP_UNIQUAC is used to obtain the interaction parameters - parameter Real a[Nc, Nc] = ThermodynamicFunctions.BIPUNIQUAC(Nc, C.name); - //Uniquac Parameters R and Q called from Chemsep Database - parameter Real R[Nc] = C.UniquacR; - parameter Real Q[Nc] = C.UniquacQ; - parameter Integer Z = 10 "Compresseblity-Factor"; - //Variable Section - Real tow[Nc, Nc] "Energy interaction parameter"; - //Intermediate variables to calculate the combinatorial and residual part of activity coefficient at the input conditions - Real r(each start = 2, min = 0, max = 1), q(each start = 2); - Real theta_c[Nc]; - Real S_c[Nc](each start = 1); - Real Sum_c[Nc]; - //Activity Coefficients - Real gmacom_c[Nc](each start = 1.2) "Combinatorial Part of activity coefficent at input conditions"; - Real gmares_c[Nc](each start = 1.2) "Residual part of activity coefficient at input conditions"; - Real gmanew_c[Nc](each start = 1.2); - Real gma_c[Nc](each start = 1.2) "Activity coefficient with Poynting correction"; - //Fugacity coefficient - Real phil[Nc](each start = 0.5) "Fugacity coefficient at the input conditions"; - //Dew Point Calculation Variables - Real xliqdew_c[Nc](each start = 0.5, each min = 0, each max = 1); - //Intermediate variables to calculate the combinatorial and residual part of activity coefficient at dew point - Real rdew(start = 2), qdew(start = 2); - Real thetadew_c[Nc](each start = 2); - Real Sdew_c[Nc](each start = 1); - Real sum_dew[Nc](each start = 2); - //Activity Coefficients - Real gmacdew_c[Nc](each start = 5) "Combinatorial Part of activity coefficent at dew point"; - Real gmardew_c[Nc](each start = 2.5) "Residual part of activity coefficient at dew point"; - Real gmaolddew_c[Nc](each start = 2.2) "Combinatorial Part of activity coefficent(without correction)"; - Real gmadew_c[Nc](each start = 2.2) "Activity coefficent at dew point"; - //Fugacity coefficient - Real phivapdew_c[Nc] "Vapour Fugacity coefficient at dew point"; - Real phildew_c[Nc](each start = 0.5); - Real PCFdew_c[Nc] "Poynting Correction Factor"; - //Bubble Point Calculation Variables - //Intermediate variables to calculate the combinatorial and residual part of activity coefficient at bubble point - Real rbubl(start = 2), qbubl(start = 2); - Real thetabubl_c[Nc]; - Real Sbubl_c[Nc]; - Real Sumbubl_c[Nc]; - //Activity Coefficients - Real gmacbubl_c[Nc](each start = 2) "Combinatorial Part of activity coefficent at bubble point"; - Real gmarbubl_c[Nc](each start = 1) "Residual part of activity coefficent at bubble point"; - Real gmaoldbubl_c[Nc](each start = 1) "Combinatorial Part of activity coefficent(without correction)"; - Real gmabubl_c[Nc](each start = 1) "Activity coefficent at bubble point"; - //Fugacity coefficient - Real philiqbubl_c[Nc]; - Real phibubl[Nc](each start = 0.5) "Liquid Phase Fugacity coefficient"; - Real PCFbubl_c[Nc] "Poynting Correction Factor"; - //Phase Envelope - Real Pvap_c[Nc](each unit = "Pa") "Saturated Vapour Pressure at the input temperature"; - Real PCF_c[Nc] "Poynting correction factor"; - Real K_c[Nc](each start = 0.7) "Distribution Coefficient"; - //Residual Energy Parameters - Real Cpres_p[3], Hres_p[3], Sres_p[3]; - //Transport Properties at the input conditions - Real Density[Nc](each unit = "kmol/m^3"); - Real A[Nc], B[Nc], D[Nc], E[Nc], Ff[Nc]; - Real Cc[Nc]; - Real A_bubl[Nc], B_bubl[Nc], C_bubl[Nc], D_bubl[Nc], E_bubl[Nc], F_bubl[Nc]; - Real A_dew[Nc], B_dew[Nc], C_dew[Nc], D_dew[Nc], E_dew[Nc], F_dew[Nc]; - //=========================================================================================================== - //Equation Section - equation -//Fugacity coefficients set to 1 since the model type is Activity Coefficient - for i in 1:Nc loop - philiqbubl_c[i] = 1; - phivapdew_c[i] = 1; - end for; -//Calculation of Intermediate parameters to evaluate combinatorial and residual part of the activity coefficient -//Note : compMolFrac is the referenced from "Material Stream" model - r = sum(x_pc[2, :] .* R[:]); - q = sum(x_pc[2, :] .* Q[:]); -//Calculation of Energy interaction parameter at the input tempetraure -//Function :Tow_UNIQUAC is used to instantiated - tow = Simulator.Files.ThermodynamicFunctions.TowUNIQUAC(Nc, a, T); -//Calculation of Combinatorial and Residual Activity coefficient - for i in 1:Nc loop - if q > 0 then - theta_c[i] = x_pc[2, i] * Q[i] * (1 / q); - elseif q < 0 then - theta_c[i] = 0; - else - theta_c[i] = 0; - end if; - end for; - for i in 1:Nc loop - if theta_c[i] == 0 then - S_c[i] = 1; - else - S_c[i] = sum(theta_c[:] .* tow[i, :]); - end if; - if S_c[i] == 1 then - Sum_c[i] = 0; - else - Sum_c[i] = sum(theta_c[:] .* tow[i, :] ./ S_c[:]); - end if; - end for; - for i in 1:Nc loop - if S_c[i] == 1 then - Cc[i] = 0; - elseif S_c[i] > 0 then - Cc[i] = log(S_c[i]); - else - Cc[i] = 0; - end if; - gmares_c[i] = exp(Q[i] * (1 - Cc[i] - Sum_c[i])); - end for; -// //=================================================================== -// equation - for i in 1:Nc loop - if r > 0 then - D[i] = R[i] / r; - elseif r <= 0 then - D[i] = 0; - else - D[i] = 0; - end if; - if q > 0 then - E[i] = Q[i] / q; - elseif q <= 0 then - E[i] = 0; - else - E[i] = 0; - end if; - if E[i] == 0 or D[i] == 0 then - Ff[i] = 0; - else - Ff[i] = D[i] / E[i]; - end if; - if D[i] > 0 then - A[i] = log(D[i]); - elseif D[i] == 1 then - A[i] = 0; - else - A[i] = 0; - end if; - if Ff[i] > 1 then - B[i] = log(Ff[i]); - elseif Ff[i] == 1 then - B[i] = 0; - else - B[i] = 0; - end if; - log(gmacom_c[i]) = 1 - D[i] + A[i] + (-Z / 2 * Q[i] * (1 - Ff[i] + B[i])); - gma_c[i] = gmacom_c[i] * gmares_c[i]; - end for; -//===================================================================================================== -//Excess Energy parameters are set to 0 since the calculation mode is Ideal - Cpres_p[:] = zeros(3); - Hres_p[:] = zeros(3); - Sres_p[:] = zeros(3); -//Calculation of Saturated vapour pressure and Density at the given input condition - for i in 1:Nc loop - Pvap_c[i] = Simulator.Files.ThermodynamicFunctions.Psat(C[i].VP, T); - Density[i] = Simulator.Files.ThermodynamicFunctions.Dens(C[i].LiqDen, C[i].Tc, T, P) * 1E-3; - end for; -//Calculation of Poynting correction Factor at input conditions,Bubble Point and Dew Point -//Function :Poynting_CF is called from the Simulator Package - for i in 1:Nc loop - PCF_c[i] = ThermodynamicFunctions.PoyntingCF(Nc,C[i].Pc,C[i].Tc,C[i].Racketparam,C[i].AF,C[i].MW, T, P, gma_c[i], Pvap_c[i], Density[i]); - PCFbubl_c[i] = ThermodynamicFunctions.PoyntingCF(Nc,C[i].Pc,C[i].Tc,C[i].Racketparam,C[i].AF,C[i].MW, T, Pbubl, gma_c[i], Pvap_c[i], Density[i]); - PCFdew_c[i] = ThermodynamicFunctions.PoyntingCF(Nc,C[i].Pc,C[i].Tc,C[i].Racketparam,C[i].AF, C[i].MW, T, Pdew, gma_c[i], Pvap_c[i], Density[i]); - end for; -//Calculation of Fugacity coefficient with Poynting correction - phil[:] = gma_c[:] .* Pvap_c[:] ./ P .* PCF_c[:]; - phil[:] = gmanew_c[:] .* Pvap_c[:] ./ P; -//Calculation of Distribution coefficient - K_c[:] = gmanew_c[:] .* Pvap_c[:] ./ P; -//Binary Phase Envelope -//The same calculation routine is followed at the DewPoint -//Dew Point - rdew = sum(xliqdew_c[:] .* R[:]); - qdew = sum(xliqdew_c[:] .* Q[:]); - for i in 1:Nc loop - if qdew == 0 or x_pc[1, i] == 0 then - xliqdew_c[i] = 0; - else - xliqdew_c[i] = x_pc[1, i] * Pdew / (gmadew_c[i] * Pvap_c[i]); - end if; - if qdew == 0 or xliqdew_c[i] == 0 then - thetadew_c[i] = 0; - else - thetadew_c[i] = xliqdew_c[i] * Q[i] * (1 / qdew); - end if; - if thetadew_c[i] == 0 then - Sdew_c[i] = 1; - else - Sdew_c[i] = sum(thetadew_c[:] .* tow[i, :]); - end if; - end for; -//=================================================================================================== - for i in 1:Nc loop - if Sdew_c[i] == 1 then - sum_dew[i] = 0; - else - sum_dew[i] = sum(thetadew_c[:] .* tow[i, :] ./ Sdew_c[:]); - end if; - if Sdew_c[i] == 1 then - C_dew[i] = 0; - elseif Sdew_c[i] > 0 then - C_dew[i] = log(Sdew_c[i]); - else - C_dew[i] = 0; - end if; - gmardew_c[i] = exp(Q[i] * (1 - C_dew[i] - sum_dew[i])); - end for; -//=============================================================================================== - for i in 1:Nc loop - if rdew == 0 then - D_dew[i] = 0; - else - D_dew[i] = R[i] / rdew; - end if; - if qdew == 0 then - E_dew[i] = 0; - else - E_dew[i] = Q[i] / qdew; - end if; - if E_dew[i] == 0 then - F_dew[i] = 0; - else - F_dew[i] = D_dew[i] / E_dew[i]; - end if; - if D_dew[i] > 0 then - A_dew[i] = log(D_dew[i]); - elseif D_dew[i] == 1 then - A_dew[i] = 0; - else - A_dew[i] = 0; - end if; - if F_dew[i] > 0 then - B_dew[i] = log(F_dew[i]); - elseif F_dew[i] == 1 then - B_dew[i] = 0; - else - B_dew[i] = 0; - end if; - log( gmacdew_c[i]) = 1 - D_dew[i] + A_dew[i] + (-Z / 2 * Q[i] * (1 - F_dew[i] + B_dew[i])); - gmaolddew_c[i] = gmacdew_c[i] * gmardew_c[i]; - end for; - for i in 1:Nc loop - if Pdew == 0 then - phildew_c[i] = 1; - gmadew_c[i] = 1; - else - phildew_c[i] = gmaolddew_c[i] .* Pvap_c[i] ./ Pdew .* PCFdew_c[i]; - phildew_c[i] = gmadew_c[i] .* Pvap_c[i] ./ Pdew; - end if; - end for; -//The same calculation routine is followed at the Bubble Point -//Bubble Point - rbubl = sum(x_pc[1, :] .* R[:]); - qbubl = sum(x_pc[1, :] .* Q[:]); - for i in 1:Nc loop - if x_pc[1, i] == 0 then - thetabubl_c[i] = 0; - else - thetabubl_c[i] = x_pc[1, i] * Q[i] * (1 / qbubl); - end if; - if thetabubl_c[i] == 0 then - Sbubl_c[i] = 1; - else - Sbubl_c[i] = sum(thetabubl_c[:] .* tow[i, :]); - end if; - if Sbubl_c[i] == 1 then - Sumbubl_c[i] = 0; - else - Sumbubl_c[i] = sum(thetabubl_c[:] .* tow[i, :] ./ Sbubl_c[:]); - end if; - if Sbubl_c[i] == 1 then - C_bubl[i] = 0; - elseif Sbubl_c[i] > 0 then - C_bubl[i] = log(Sbubl_c[i]); - else - C_bubl[i] = 0; - end if; - log( gmarbubl_c[i]) = Q[i] * (1 - C_bubl[i] - Sumbubl_c[i]); -//========================================================================================================= - if rbubl == 0 then - D_bubl[i] = 0; - else - D_bubl[i] = R[i] / rbubl; - end if; - if qbubl == 0 then - E_bubl[i] = 0; - else - E_bubl[i] = Q[i] / qbubl; - end if; - if E_bubl[i] == 0 then - F_bubl[i] = 0; - else - F_bubl[i] = D_bubl[i] / E_bubl[i]; - end if; - if D_bubl[i] > 0 then - A_bubl[i] = log(D_bubl[i]); - elseif D_bubl[i] == 1 then - A_bubl[i] = 0; - else - A_bubl[i] = 0; - end if; - if F_bubl[i] > 0 then - B_bubl[i] = log(F_bubl[i]); - elseif F_bubl[i] == 1 then - B_bubl[i] = 0; - else - B_bubl[i] = 0; - end if; - log(gmacbubl_c[i]) = 1 - D_bubl[i] + A_bubl[i] + (-Z / 2 * Q[i] * (1 - F_bubl[i] + B_bubl[i])); - gmaoldbubl_c[i] = gmacbubl_c[i] * gmarbubl_c[i]; - end for; - for i in 1:Nc loop - if Pbubl == 0 then - phibubl[i] = 1; - gmabubl_c[i] = 1; - else - phibubl[i] = gmaoldbubl_c[i] .* Pvap_c[i] ./ Pbubl .* PCFbubl_c[i]; - phibubl[i] = gmabubl_c[i] .* Pvap_c[i] ./ Pbubl; - end if; - end for; - annotation( - Documentation(info = "<html> - <p> - UNIQUAC-Universal Quasi Coefficient Model - </p> - <b>Description</b>:<br> - </p> - UNIQUAC(Univeral Quasi Coefficient) model is an activity coefficient based thermodynamic model used to predict phase equilibria in Chemical Engineering. - The activity coefficent comprises of two major contibutions named as combinatorial and residual contribution - Combinatorial contribution focusses on the deviation from ideality as a result of molecular shape while the residual contribution quantifies the enthalpic correction caused by the change in interactive forces between different molecules.<br> - </p> - <b>Equations and References</b>:<br> - </p>https://wikimedia.org/api/rest_v1/media/math/render/svg/21b673ea8edb013fc1675d11b7e40263bef90ffa - </p> - </tr> - </html>"), - experiment(StopTime = 1.0, Interval = 0.001)); - end UNIQUAC; - - //======================================================================================================= |