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