source: trunk/BioModel/reactors/stoic_reactor.mso @ 1008

Last change on this file since 1008 was 1008, checked in by Argimiro Resende Secchi, 21 months ago

Adding BioModel? to the MSO library.
File size: 13.9 KB
Line 
1#*-------------------------------------------------------------------
2* Biorrefinaria Petrobras
3*--------------------------------------------------------------------
4* Nome do arquivo: stoic_reactor.mso
5* Projeto: Modelo integrado de producao de etanol 1G/2G
6* Conteudo: reator estequiometrico
7*--------------------------------------------------------------------*#
8
9#*-------------------------------------------------------------------
10*
11* Versao 2.2
12* Data:    03/2016
13* Autores:   Anderson R. A. Lino e Gabriel C. Fonseca
14*
15*--------------------------------------------------------------------
16*Descricao: modelo do reator estequiometrico que sera empregado
17*na biorrefinaria
18*--------------------------------------------------------------------
19
20*--------------------------------------------------------------------
21* Notas: Foram feitos dois flowsheets para averiguar os modelos
22*--------------------------------------------------------------------*#
23
24using "main_stream";
25using "energy_stream";
26
27Model stoic_reactor
28
29        ATTRIBUTES
30        Pallete         = true;
31        Icon            = "icon/reactor";
32        Brief           = "Basic Model for a Stoic Reactor";
33        Info =
34"== GENERAL ==
35        Modeling of a reactor based on a stoichiometric approach.
36        The conversion of the reactions should be specified based on the
37        liminting compound. Also, the limiting compound should have a
38        stoichiometric coefficient equal to minus one.
39
40== ASSUMPTIONS ==
41* All three-phases can be involved;
42* Steady-state.
43
44== SPECIFY ==
45* Inlet stream:
46  flow rate
47  temperature
48  pressure
49  stream composition;
50* Conversion for each reaction based on the limiting compound;
51* Temperature of the reactor;
52* Reactor space-time or volume.
53
54== SET ==
55* Number of reactions;
56* Stoichiometric matrix;
57* Limiting compound for each reaction;
58* Heat of reaction;
59* The density of the mixture in the reactor (for reactor volume
60        calculations).
61";
62       
63#*-------------------------------------------------------------------
64#Parametros
65*--------------------------------------------------------------------*#
66
67        PARAMETERS
68       
69outer   NComp                                                   as Integer                      (Brief = "Number of Chemical Components for the fliud Phase");
70outer   NCompS                                                  as Integer                      (Brief = "Number of Chemical Components for the Solid Phase");
71                NReac                                                   as Integer                      (Brief = "Number Of Reactions", Default = 1);
72                stoic(NComp + NCompS, NReac)    as Real                         (Brief = "Stoichiometric Matrix, Matrix Size = NComp+NCompS, NReac");
73                limit(NReac)                                    as Integer                      (Brief = "Limiting Compound Index Number, Vector Size = NReac", Lower = 1);
74                h(NReac)                                                as heat_reaction        (Brief = "Molar Heat of Reaction Based on Limiting Component, Vector Size = NReac");
75                density                                                 as dens_mass            (Brief = "Mixture/Solution density");
76outer   PP                                                              as Plugin                       (Brief = "External Physical Properties", Type="PP");
77outer   PPS                                                     as Plugin                       (Brief = "External Physical Properties", Type="PP");
78                M(NComp)                                                as molweight            (Brief = "Component Mol Weight", Protected=true);
79                MS(NCompS)                                      as molweight            (Brief = "Component Mol Weight", Protected=true);
80               
81#*-------------------------------------------------------------------
82* Define o valor dos parametros declarados no modelo
83*--------------------------------------------------------------------*#
84
85        SET
86       
87        M   = PP.MolecularWeight();
88        MS   = PPS.MolecularWeight();
89       
90#*-------------------------------------------------------------------
91* Declaracao de variaveis
92*--------------------------------------------------------------------*#
93       
94        VARIABLES
95       
96in      Inlet                           as main_stream          (Brief = "Inlet Stream", PosX=0.0, PosY=0.2,  Symbol="_{in}");
97        F                                       as flow_mol                     (Brief = "Total Inlet Stream Flow", Protected = true);
98        z(NComp + NCompS)       as fraction             (Brief = "Total Inlet Composition, Vector Size = NComp+NCompS", Protected = true);
99out     Outlet                          as main_stream_PH       (Brief = "Outlet Stream", PosX=0.5, PosY=1, Symbol="_{out}");
100
101        Q                                               as heat_rate    (Brief = "Heat");
102        r(NComp + NCompS, NReac)        as Real                 (Brief = "Ratio between component (i) production/consumption for the limiting component, Matrix Size = NComp+NCompS, NReac");
103        conv(NReac)                                     as fraction             (Brief = "Reaction Conversion Based on Limiting Component, Vector Size = NReac", Symbol = "X");
104        V                                               as volume               (Brief = "Effective Reactor Volume", Upper = 1e6);
105        reac_time                                       as positive             (Brief = "Reaction Space-time or Total Batch Time", Unit = 'h', Lower = 0, Upper = 1e6, Symbol = "\tau");
106        T                                                       as temperature  (Brief = "Reactor Temperature");
107       
108#*-------------------------------------------------------------------
109* Equacoes do modelo
110*--------------------------------------------------------------------*#
111       
112        EQUATIONS
113               
114        "Ratio between component (i) production/consumption for the limiting component"
115        r(1:NComp+NCompS,:) = stoic(1:NComp+NCompS,:) * conv * z(limit);
116       
117        if (NReac equal 1) then
118                "Component Molar Balance (Fluid Phase)"
119                Outlet.Fluid.F * Outlet.Fluid.z(1:NComp) =
120                Inlet.Fluid.F * Inlet.Fluid.z(1:NComp) + F * r(1:NComp,1);
121       
122                "Component Molar Balance (Solid Phase)"
123                Outlet.Solid.F * Outlet.Solid.z(1:NCompS) =
124                Inlet.Solid.F * Inlet.Solid.z(1:NCompS) + F * r(NComp+1:NComp+NCompS,1);
125        else
126                "Component Molar Balance (Fluid Phase)"
127                Outlet.Fluid.F * Outlet.Fluid.z(1:NComp) =
128                Inlet.Fluid.F * Inlet.Fluid.z(1:NComp) + F * sumt(r(1:NComp,:));
129       
130                "Component Molar Balance (Solid Phase)"
131                Outlet.Solid.F * Outlet.Solid.z(1:NCompS) =
132                Inlet.Solid.F * Inlet.Solid.z(1:NCompS) + F * sumt(r(NComp+1:NComp+NCompS, :));
133        end
134       
135        "Sum of Molar Fractions (Fluid Phase)"
136        sum(Outlet.Fluid.z) = 1;
137       
138        "Sum of Molar Fractions (Solid Phase)"
139        sum(Outlet.Solid.z) = 1;
140       
141        "Energy Balance"
142        Outlet.Fluid.F * Outlet.Fluid.h + Outlet.Solid.F * Outlet.Solid.h =
143        Inlet.Fluid.F * Inlet.Fluid.h + Inlet.Solid.F * Inlet.Solid.h + Q - F * sum(h * conv * z(limit));
144       
145        "Total Inlet Composition (Fluid Phase)"
146        F * z(1:NComp) = Inlet.Fluid.F * Inlet.Fluid.z;
147       
148        "Total Inlet Composition (Solid Phase)"
149        F * z(NComp + 1: NComp + NCompS) = Inlet.Solid.F * Inlet.Solid.z;       
150
151        "Reactor Pressure"
152        Inlet.P = Outlet.P;
153       
154        "Reactor Temperature"
155        Outlet.T = T;
156       
157        "Total Inlet Stream Flow"
158        F = Inlet.Fluid.F + Inlet.Solid.F;
159       
160        "Reactor Volume"
161        V = Inlet.Fluid.Fw * reac_time / density;
162       
163end
164
165Model exo_stoic as stoic_reactor
166        ATTRIBUTES
167        Pallete         = true;
168        Icon            = "icon/reactor";
169        Brief           = "Basic Model for a Exothermic Stoic Reactor";
170        Info =
171"== GENERAL ==
172        Modeling of a exothermic reactor based on a stoichiometric approach.
173        The conversion of the reactions should be specified based on the
174        liminting compound. Also, the limiting compound should have a
175        stoichiometric coefficient equal to minus one.
176
177== ASSUMPTIONS ==
178* All three-phases can be involved;
179* Steady-state.
180
181== SPECIFY ==
182* Inlet stream:
183  flow rate
184  temperature
185  pressure
186  stream composition;
187* Conversion for each reaction based on the limiting compound;
188* Temperature of the reactor;
189* Reactor space-time or volume.
190
191== SET ==
192* Number of reactions;
193* Stoichiometric matrix;
194* Limiting compound for each reaction;
195* Heat of reaction;
196* The density of the mixture in the reactor (for reactor volume
197        calculations);
198* Basic composition (mass or molar);
199* Phase of the fluid entering the reactor;
200* Number of stream components(Ncomp/NcompS).
201";
202
203        VARIABLES
204out     Outlet_q                as heat_stream  (Brief = "Inlet Heat Stream", PosX=0.0, PosY=0.8, Symbol="_{out}");
205
206        EQUATIONS
207        "Equate Heat Stream"
208        Outlet_q.Q = Q;
209end
210       
211Model endo_stoic as stoic_reactor
212        ATTRIBUTES
213        Pallete         = true;
214        Icon            = "icon/reactor";
215        Brief           = "Basic Model for a Endothermic Stoic Reactor";
216        Info =
217"== GENERAL ==
218        Modeling of a endothermic reactor based on a stoichiometric approach.
219        The conversion of the reactions should be specified based on the
220        liminting compound. Also, the limiting compound should have a
221        stoichiometric coefficient equal to minus one.
222
223== ASSUMPTIONS ==
224* All three-phases can be involved;
225* Steady-state.
226
227== SPECIFY ==
228* Inlet stream:
229  flow rate
230  temperature
231  pressure
232  stream composition;
233* Conversion for each reaction based on the limiting compound;
234* Temperature of the reactor;
235* Reactor space-time or volume.
236
237== SET ==
238* Number of reactions;
239* Stoichiometric matrix;
240* Limiting compound for each reaction;
241* Heat of reaction;
242* The density of the mixture in the reactor (for reactor volume
243        calculations).
244* Basic composition (mass or molar);
245* Number of stream components(Ncomp/NcompS).
246";
247
248        VARIABLES
249in      Inlet_q         as heat_stream  (Brief = "Inlet Heat Stream", PosX=0.0, PosY=0.8, Symbol="_{in}");
250
251        EQUATIONS
252        "Equate Heat Stream"
253        Inlet_q.Q = -Q;
254end
255
256FlowSheet teste_endo_stoic
257       
258#*-------------------------------------------------------------------
259* Declaracao de dispositivos (ou blocos contendo o modelo)
260*--------------------------------------------------------------------*#
261       
262        DEVICES
263        SS101 as main_sourceR;
264        R101 as endo_stoic;
265        E101 as heat_sourceR;
266       
267#*-------------------------------------------------------------------
268* Especifica as conexoes entre os modelos
269*--------------------------------------------------------------------*#
270       
271        CONNECTIONS
272        SS101.Outlet to R101.Inlet;
273        E101.Outlet_q to R101.Inlet_q;
274       
275#*-------------------------------------------------------------------
276* Especifica variaveis definidas no modelo
277*--------------------------------------------------------------------*#
278       
279        SPECIFY
280        SS101.Fluid.Fw = 13 * 'kg/h';
281        SS101.Solid.Fw = 0.045 * 'kg/h';
282       
283        SS101.T = 303.15 * 'K';
284       
285        SS101.P = 1 * 'atm';
286       
287        SS101.CompositionOfSolid(1) = 0;
288        SS101.CompositionOfSolid(2) = 0;
289        SS101.CompositionOfSolid(3) = 0;
290        SS101.CompositionOfSolid(4) = 0;
291        SS101.CompositionOfSolid(5) = 1;
292        SS101.CompositionOfSolid(6) = 0;
293        SS101.CompositionOfSolid(7) = 0;
294        SS101.CompositionOfSolid(8) = 0;
295        SS101.CompositionOfSolid(9) = 0;
296        SS101.CompositionOfFluid(1) = 0.8;
297        SS101.CompositionOfFluid(2) = 0.2;
298        SS101.CompositionOfFluid(3:25) = 0;
299       
300        R101.conv = [0.7];
301        R101.T = 303.15 * 'K';
302        R101.reac_time = 48 * 'h';
303
304#*-------------------------------------------------------------------
305#Parametros
306*--------------------------------------------------------------------*#
307
308        PARAMETERS
309        PP as Plugin    (Brief = "External Physical Properties",
310                Type="PP",
311                Project = "../Flowsheets/v2_2/Fluid_v2_2.vrtherm"
312        );
313        PPS as Plugin   (Brief = "External Physical Properties",
314                Type="PP",
315                Project = "../Flowsheets/v2_2/Solid_v2_2.vrtherm"
316        );
317       
318        NComp   as Integer      (Brief = "Number of chemical components in the fluid phase");
319        NCompS  as Integer      (Brief = "Number of chemical components in the solid phase");
320       
321#*-------------------------------------------------------------------
322* Define o valor dos parametros declarados no modelo
323*--------------------------------------------------------------------*#
324       
325        SET
326        NComp = PP.NumberOfComponents();
327        NCompS = PPS.NumberOfComponents();
328       
329        SS101.CompositionBasis = "Mass";
330       
331        R101.NReac = 1;
332        # Reaction 1: 1.Sucrose + 1.H2O  --> 2.Glucose
333        R101.stoic (:,1) = [-1, -1, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ,0];
334       
335        R101.h = [0] * 'kJ/kmol';
336        R101.density = 1000 * 'kg/m^3';
337       
338        R101.limit = [2];
339
340#*-------------------------------------------------------------------
341* Condicoes iniciais e opcoes de Solver
342*--------------------------------------------------------------------*#
343       
344        OPTIONS
345        Dynamic = false;
346        Integration = "original";
347        NLASolver (File = "nlasolver", AbsoluteAccuracy = 1e-1, RelativeAccuracy = 1e-2, MaxIterations = 100);
348        end
349       
350FlowSheet teste_exo_stoic # temperatura de chama adiabatica do metano
351       
352#*-------------------------------------------------------------------
353* Declaracao de dispositivos (ou blocos contendo o modelo)
354*--------------------------------------------------------------------*#
355       
356        DEVICES
357        SS101 as main_sourceR;
358        R101 as exo_stoic;
359       
360#*-------------------------------------------------------------------
361* Especifica as conexoes entre os modelos
362*--------------------------------------------------------------------*#
363       
364        CONNECTIONS
365        SS101.Outlet to R101.Inlet;
366       
367#*-------------------------------------------------------------------
368* Especifica variaveis definidas no modelo
369*--------------------------------------------------------------------*#
370       
371        SPECIFY
372        SS101.Fluid.F = 1 * 'kmol/h';
373        SS101.Solid.F = 0 * 'kmol/h';
374       
375        SS101.T = 298 * 'K';
376       
377        SS101.P = 18 * 'bar';
378       
379        SS101.CompositionOfSolid(1) = 1;
380        SS101.CompositionOfFluid = [1,2,7.52,0,0];
381
382       
383        R101.conv = [1];
384        R101.reac_time = 1 * 'h';
385        R101.Q = 0*'kW';
386
387#*-------------------------------------------------------------------
388#Parametros
389*--------------------------------------------------------------------*#
390
391        PARAMETERS
392        PP as Plugin    (Brief = "External Physical Properties",
393                Type="PP",
394                Components = ["methane","oxygen","nitrogen","water","carbon dioxide"],
395                LiquidModel = "IdealLiquid",
396                VapourModel = "Ideal"
397        );
398        PPS as Plugin   (Brief = "External Physical Properties",
399                Type="PP",
400                Components = ["water"],
401                LiquidModel = "IdealLiquid",
402                VapourModel = "Ideal"
403        );
404        NComp as Integer;
405        NCompS as Integer;
406       
407#*-------------------------------------------------------------------
408* Define o valor dos parametros declarados no modelo
409*--------------------------------------------------------------------*#
410       
411        SET
412        NComp = PP.NumberOfComponents();
413        NCompS = PPS.NumberOfComponents();
414       
415        SS101.CompositionBasis = "Molar";
416        SS101.ValidPhases = "Vapour-Only";
417       
418        R101.NReac = 1;
419        R101.stoic (:,1) = [-1,-2,0,2,1,0];
420       
421        R101.h = -882.0 * 'kJ/mol';
422        R101.density = PP.VapourDensity(R101.T,R101.Outlet.P,R101.Outlet.Fluid.z);
423       
424        R101.limit = [1];
425       
426
427#*-------------------------------------------------------------------
428* Condicoes iniciais e opcoes de Solver
429*--------------------------------------------------------------------*#
430       
431        OPTIONS
432        Dynamic = false;
433        Integration = "original";
434
435end
436       
Note: See TracBrowser for help on using the repository browser.