| 1 | #*--------------------------------------------------------------------- |
|---|
| 2 | * EMSO Model Library (EML) Copyright (C) 2004 - 2007 ALSOC. |
|---|
| 3 | * |
|---|
| 4 | * This LIBRARY is free software; you can distribute it and/or modify |
|---|
| 5 | * it under the therms of the ALSOC FREE LICENSE as available at |
|---|
| 6 | * http://www.enq.ufrgs.br/alsoc. |
|---|
| 7 | * |
|---|
| 8 | * EMSO Copyright (C) 2004 - 2007 ALSOC, original code |
|---|
| 9 | * from http://www.rps.eng.br Copyright (C) 2002-2004. |
|---|
| 10 | * All rights reserved. |
|---|
| 11 | * |
|---|
| 12 | * EMSO is distributed under the therms of the ALSOC LICENSE as |
|---|
| 13 | * available at http://www.enq.ufrgs.br/alsoc. |
|---|
| 14 | * |
|---|
| 15 | *---------------------------------------------------------------------- |
|---|
| 16 | * 4. Reaction equilibrium for multiple gas phase reactions |
|---|
| 17 | *---------------------------------------------------------------------- |
|---|
| 18 | * |
|---|
| 19 | * Description: |
|---|
| 20 | * This problem is part of a collection of 10 representative |
|---|
| 21 | * problems in Chemical Engineering for solution by numerical methods |
|---|
| 22 | * developed for Cutlip (1998). |
|---|
| 23 | * |
|---|
| 24 | * Subject: |
|---|
| 25 | * * Thermodynamics |
|---|
| 26 | * * Reaction Engineering |
|---|
| 27 | * |
|---|
| 28 | * Concepts utilized: |
|---|
| 29 | * Complex chemical equilibrium calculations involving multiple |
|---|
| 30 | * reactions. |
|---|
| 31 | * |
|---|
| 32 | * Numerical method: |
|---|
| 33 | * * Simultaneous nonlinear equations |
|---|
| 34 | * |
|---|
| 35 | * Reference: |
|---|
| 36 | * * CUTLIP et al. A collection of 10 numerical problems in |
|---|
| 37 | * chemical engineering solved by various mathematical software |
|---|
| 38 | * packages. Comp. Appl. in Eng. Education. v. 6, 169-180, 1998. |
|---|
| 39 | * * More informations and a detailed description of all problems |
|---|
| 40 | * is available online in http://www.polymath-software.com/ASEE |
|---|
| 41 | * |
|---|
| 42 | *---------------------------------------------------------------------- |
|---|
| 43 | * Author: Rodolfo Rodrigues |
|---|
| 44 | * GIMSCOP/UFRGS - Group of Integration, Modeling, Simulation, |
|---|
| 45 | * Control, and Optimization of Processes |
|---|
| 46 | * $Id$ |
|---|
| 47 | *--------------------------------------------------------------------*# |
|---|
| 48 | |
|---|
| 49 | |
|---|
| 50 | |
|---|
| 51 | Model problem |
|---|
| 52 | PARAMETERS |
|---|
| 53 | NComp as Integer (Brief="Number of components", Lower=1); |
|---|
| 54 | NReac as Integer (Brief="Number of reactions", Default=1); |
|---|
| 55 | |
|---|
| 56 | VARIABLES |
|---|
| 57 | K(NReac) as Real (Brief="Equillibrium constant"); |
|---|
| 58 | Co(NComp) as Real (Brief="Initial concentration", Lower=-0.001); |
|---|
| 59 | C(NComp) as Real (Brief="Concentration", Lower=-0.001); |
|---|
| 60 | |
|---|
| 61 | SET |
|---|
| 62 | NComp = 7; # A,B,C,D,X,Y,Z |
|---|
| 63 | NReac = 3; |
|---|
| 64 | |
|---|
| 65 | EQUATIONS |
|---|
| 66 | K(1)*(C(1)*C(2)) = C(3)*C(4); |
|---|
| 67 | K(2)*(C(2)*C(3)) = C(5)*C(6); |
|---|
| 68 | K(3)*(C(1)*C(5)) = C(7); |
|---|
| 69 | |
|---|
| 70 | C(1) - Co(1) = -C(4) - C(7); |
|---|
| 71 | C(2) - Co(2) = -C(4) - C(6); |
|---|
| 72 | C(3) = C(4) - C(6); |
|---|
| 73 | C(6) = C(5) + C(7); |
|---|
| 74 | end |
|---|
| 75 | |
|---|
| 76 | |
|---|
| 77 | FlowSheet solution |
|---|
| 78 | DEVICES |
|---|
| 79 | reac as problem; |
|---|
| 80 | |
|---|
| 81 | SPECIFY |
|---|
| 82 | reac.Co = [1.5, 1.5, 0, 0, 0, 0, 0]; |
|---|
| 83 | reac.K = [1.06, 2.63, 5]; |
|---|
| 84 | |
|---|
| 85 | GUESS |
|---|
| 86 | reac.C(4) = reac.C(5); |
|---|
| 87 | reac.C(5) = reac.C(7); |
|---|
| 88 | |
|---|
| 89 | reac.C(4) = 0; # (a) |
|---|
| 90 | # reac.C(4) = 1; # (b) |
|---|
| 91 | # reac.C(4) = 10; # (c) |
|---|
| 92 | |
|---|
| 93 | OPTIONS |
|---|
| 94 | Dynamic = false; |
|---|
| 95 | end |
|---|
