trunk/models/kinetics.a4l

REQUIRE "atoms.a4l";
(* => atoms.a4l, measures.a4l, system.a4l, basemodel.a4l *)
PROVIDE "kinetics.a4l";

(*
 *  kinetics.a4l
 *  by Duncan Coffey
 *  Part of the ASCEND Library
 *  $Date: 1998/06/17 19:10:29 $
 *  $Revision: 1.3 $
 *  $Author: mthomas $
 *  $Source: /afs/cs.cmu.edu/project/ascend/Repository/models/kinetics.a4l,v $
 *
 *  This file is part of the ASCEND Modeling Library.
 *
 *  Copyright (C) 1998 Duncan Coffey
 *
 *  The ASCEND Modeling Library is free software; you can redistribute
 *  it and/or modify it under the terms of the GNU General Public
 *  License as published by the Free Software Foundation; either
 *  version 2 of the License, or (at your option) any later version.
 *
 *  The ASCEND Modeling Library is distributed in hope that it
 *  will be useful, but WITHOUT ANY WARRANTY; without even the implied
 *  warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
 *  See the GNU General Public License for more details.
 *
 *  You should have received a copy of the GNU General Public License
 *  along with the program; if not, write to the Free Software
 *  Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139 USA.  Check
 *  the file named COPYING.
 *)


(* ************************************************************************ *)
(* ********************           Kinetics             ******************** *)
(* ************************************************************************ *)
MODEL base_kinetics(
    components		       	IS_A set OF symbol_constant;
    nr			       	IS_A set OF symbol_constant;
    Kr[nr]	      		IS_A constant;
    active_energy[nr]		IS_A constant;
    reac_T			WILL_BE temperature;
    species[nr]		       	IS_A set OF symbol_constant;
    nu[components][nr]		WILL_BE integer_constant;
    conc[components]		WILL_BE molar_density;
)WHERE(

)REFINES cmumodel;
NOTES
'purpose' SELF {
This MODEL computes the production rates per volume of the reactant
speices given.  There are three possible models to use.

base_kinetics - No rate law is constructed and is expected to be given
by the user. Production rates are then calculated from the given rate laws.

nr - names of reactions
Kr[nr] - rate constants
species[nr] - set of components involved in each reaction
nu[components][nr] - stoichiometry for each components and reaction
conc[components] - Concentrations used in rate laws.

element_kinetics - Here the rate laws are constructed from the
stoichiometry (nu) given.

specify_kinetics - Here the rate laws are constructed from the orders (order) given.

}
'developer-Duncan' SELF {From the element_kinetics and
specify_kinetics most rate laws can be constructed. However in many cases
there may need to be intermediate steps and it might just be easier to
use base_kinetics.
}
END NOTES;

    rate[nr]		       	IS_A conc_rate;
    reactions[components]     	IS_A set OF symbol_constant;
    production[components]     	IS_A conc_rate;
    Ftot_scale			IS_A scaling_constant;
    R				IS_A gas_constant;

    (* Define the production rate for a component *)
    FOR i IN components CREATE
	production[i] / Ftot_scale = SUM[nu[i][j]*rate[j] | j IN reactions[i]] / Ftot_scale;
    END FOR;

    (* define rxns where each component is present *)
    FOR i IN components CREATE
	reactions[i] :== [j IN nr | i IN species[j]];
    END FOR;

    METHODS

    METHOD default_self;
	rate[nr].lower_bound :=-1e100 {mole/m^3/s};
	production[components].lower_bound :=-1e100 {mole/m^3/s};
	Ftot_scale :=1000;
    END default_self;

    METHOD default_all;
	RUN reac.default_self;
    END default_all;

    METHOD check_self;
    END check_self;

    METHOD check_all;
	RUN check_self;
    END check_all;

    METHOD bound_self;
    END bound_self;

    METHOD bound_all;
	RUN bound_self;
    END bound_all;

    METHOD scale_self;
    END scale_self;

    METHOD scale_all;
	RUN scale_self;
    END scale_all;

    METHOD seqmod;
	conc[components].fixed		:=TRUE;
	reac_T.fixed   			:=TRUE;
    END seqmod;

    METHOD specify;
	RUN seqmod;
    END specify;
END base_kinetics;


MODEL element_kinetics(
    components		       	IS_A set OF symbol_constant;
    nr			       	IS_A set OF symbol_constant;
    Kr[nr]	      		IS_A constant;
    active_energy[nr]		IS_A constant;
    reac_T			WILL_BE temperature;
    species[nr]		       	IS_A set OF symbol_constant;
    nu[components][nr]		WILL_BE integer_constant;
    conc[components]		WILL_BE molar_density;
)WHERE(

)REFINES base_kinetics;

    (* define the rate equations for each component *)
    FOR j IN nr CREATE
	rate[j] / Ftot_scale = (Kr[j]*exp(-active_energy[j]/R/reac_T)*PROD[
	PROD[ conc[i] | m IN [1..-(nu[i][j])]] | i IN species[j]]) / Ftot_scale;
    END FOR;


    METHODS

    METHOD default_self;
	rate[nr].lower_bound :=-1e100 {mole/m^3/s};
	production[components].lower_bound :=-1e100 {mole/m^3/s};
	Ftot_scale :=1000;
    END default_self;

    METHOD default_all;
	RUN reac.default_self;
    END default_all;

    METHOD check_self;
    END check_self;

    METHOD check_all;
	RUN check_self;
    END check_all;

    METHOD bound_self;
    END bound_self;

    METHOD bound_all;
	RUN bound_self;
    END bound_all;

    METHOD scale_self;
    END scale_self;

    METHOD scale_all;
	RUN scale_self;
    END scale_all;

    METHOD seqmod;
	conc[components].fixed		:=TRUE;
	reac_T.fixed			:=TRUE;
    END seqmod;

    METHOD specify;
	RUN seqmod;
    END specify;

END element_kinetics;


MODEL specify_kinetics(
    components		       	IS_A set OF symbol_constant;
    nr			       	IS_A set OF symbol_constant;
    Kr[nr]	      		IS_A constant;
    active_energy[nr]		IS_A constant;
    reac_T			WILL_BE temperature;
    species[nr]		       	IS_A set OF symbol_constant;
    nu[components][nr]		WILL_BE integer_constant;
    conc[components]		WILL_BE molar_density;
    order[components][nr]      	WILL_BE constant;
)WHERE(

)REFINES base_kinetics;


    (* define the rate equations for each component *)
    FOR j IN nr CREATE
	rate[j] / Ftot_scale = (Kr[j]*exp(-active_energy[j]/R/reac_T)*
	   PROD[conc[i]^order[i][j] | i IN species[j]]) / Ftot_scale;
    END FOR;

    METHODS

    METHOD default_self;
	rate[nr].lower_bound 			:=-1e100 {mole/m^3/s};
	production[components].lower_bound	:=-1e100 {mole/m^3/s};
	Ftot_scale				:=1000;
    END default_self;

    METHOD seqmod;
	conc[components].fixed		:=TRUE;
	reac_T.fixed			:=TRUE;
    END seqmod;

    METHOD specify;
	RUN seqmod;
    END specify;

END specify_kinetics;

MODEL test_elm_kinetics;
    components		       	IS_A set OF symbol_constant;
    nr			       	IS_A set OF symbol_constant;
    Kr[nr]	      		IS_A constant;
    active_energy[nr]		IS_A constant;
    reac_T			IS_A temperature;
    species[nr]		       	IS_A set OF symbol_constant;
    nu[components][nr]		IS_A integer_constant;
    conc[components]		IS_A molar_density;


    components	:==['methane','ethane','n_butane'];
    nr		:==['reaction_1','reaction_2'];
    species['reaction_1']	:==['methane','ethane'];
    species['reaction_2']	:==['methane','ethane'];
    Kr['reaction_1']		:==2 {m^3/mol/s};
    Kr['reaction_2']		:==3 {1/s};
    active_energy['reaction_1']	:==70000 {J};
    active_energy['reaction_2']	:==70000 {J};

    nu['methane']['reaction_1']	:==-2;
    nu['ethane']['reaction_1']	:==1;
    nu['methane']['reaction_2']	:==2;
    nu['ethane']['reaction_2']	:==-1;
    (* define nu=0 FOR components not IN reactions*)
    FOR i IN nr CREATE
	FOR j IN components - [species[i]] CREATE
	    nu[j][i]	:==0;
	END FOR;
    END FOR;


    reac IS_A element_kinetics(components, nr, Kr, active_energy,
                               reac_T, species, nu, conc);

    METHODS

    METHOD default_self;
	RUN reac.default_self;
    END default_self;

    METHOD default_all;
	RUN reac.default_self;
    END default_all;

    METHOD check_self;
    END check_self;

    METHOD check_all;
	RUN check_self;
    END check_all;

    METHOD bound_self;
    END bound_self;

    METHOD bound_all;
	RUN bound_self;
    END bound_all;

    METHOD scale_self;
    END scale_self;

    METHOD scale_all;
	RUN scale_self;
    END scale_all;
END test_elm_kinetics;

MODEL test_ord_kinetics;
    components		       	IS_A set OF symbol_constant;
    nr			       	IS_A set OF symbol_constant;
    Kr[nr]	      		IS_A constant;
    active_energy[nr]		IS_A constant;
    reac_T			IS_A temperature;
    species[nr]		       	IS_A set OF symbol_constant;
    nu[components][nr]		IS_A integer_constant;
    order[components][nr]      	IS_A constant;
    conc[components]		IS_A molar_density;


    components	:==['methane','ethane','n_butane'];
    nr		:==['reaction_1','reaction_2'];
    species['reaction_1']	:==['methane','ethane'];
    species['reaction_2']	:==['methane','ethane'];
    Kr['reaction_1']		:==2 {m^3/mol/s};
    Kr['reaction_2']		:==3 {1/s};
    active_energy['reaction_1']	:==70000 {J};
    active_energy['reaction_2']	:==70000 {J};

    nu['methane']['reaction_1']	:==-2;
    nu['ethane']['reaction_1']	:==1;
    nu['methane']['reaction_2']	:==2;
    nu['ethane']['reaction_2']	:==-1;
    (* define nu=0 FOR components not IN reactions*)
    FOR i IN nr CREATE
	FOR j IN components - [species[i]] CREATE
	    nu[j][i]	:==0;
	END FOR;
    END FOR;

    order['methane']['reaction_1']	:==2;
    order['ethane']['reaction_1']	:==0;
    order['methane']['reaction_2']	:==3;
    order['ethane']['reaction_2']	:==1;
    FOR i IN nr CREATE
	FOR j IN components - [species[i]] CREATE
	    order[j][i]	:==0;
	END FOR;
    END FOR;

    reac IS_A specify_kinetics(components, nr, Kr, active_energy,
                               reac_T, species, nu, conc, order);

    METHODS
    METHOD default_self;
	RUN reac.default_self;
    END default_self;

    METHOD default_all;
	RUN reac.default_self;
    END default_all;

    METHOD check_self;
    END check_self;

    METHOD check_all;
	RUN check_self;
    END check_all;

    METHOD bound_self;
    END bound_self;

    METHOD bound_all;
	RUN bound_self;
    END bound_all;

    METHOD scale_self;
    END scale_self;

    METHOD scale_all;
	RUN scale_self;
    END scale_all;
END test_ord_kinetics;
1	REQUIRE "atoms.a4l";
2	(* => atoms.a4l, measures.a4l, system.a4l, basemodel.a4l *)
3	PROVIDE "kinetics.a4l";
4
5	(*
6	* kinetics.a4l
7	* by Duncan Coffey
8	* Part of the ASCEND Library
9	* $Date: 1998/06/17 19:10:29 $
10	* $Revision: 1.3 $
11	* $Author: mthomas $
12	* $Source: /afs/cs.cmu.edu/project/ascend/Repository/models/kinetics.a4l,v $
13	*
14	* This file is part of the ASCEND Modeling Library.
15	*
16	* Copyright (C) 1998 Duncan Coffey
17	*
18	* The ASCEND Modeling Library is free software; you can redistribute
19	* it and/or modify it under the terms of the GNU General Public
20	* License as published by the Free Software Foundation; either
21	* version 2 of the License, or (at your option) any later version.
22	*
23	* The ASCEND Modeling Library is distributed in hope that it
24	* will be useful, but WITHOUT ANY WARRANTY; without even the implied
25	* warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
26	* See the GNU General Public License for more details.
27	*
28	* You should have received a copy of the GNU General Public License
29	* along with the program; if not, write to the Free Software
30	* Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139 USA. Check
31	* the file named COPYING.
32	*)
33
34
35	(* ************************************************************************ *)
36	(* ****************** Kinetics ****************** *)
37	(* ************************************************************************ *)
38	MODEL base_kinetics(
39	components IS_A set OF symbol_constant;
40	nr IS_A set OF symbol_constant;
41	Kr[nr] IS_A constant;
42	active_energy[nr] IS_A constant;
43	reac_T WILL_BE temperature;
44	species[nr] IS_A set OF symbol_constant;
45	nu[components][nr] WILL_BE integer_constant;
46	conc[components] WILL_BE molar_density;
47	)WHERE(
48
49	)REFINES cmumodel;
50	NOTES
51	'purpose' SELF {
52	This MODEL computes the production rates per volume of the reactant
53	speices given. There are three possible models to use.
54
55	base_kinetics - No rate law is constructed and is expected to be given
56	by the user. Production rates are then calculated from the given rate laws.
57
58	nr - names of reactions
59	Kr[nr] - rate constants
60	species[nr] - set of components involved in each reaction
61	nu[components][nr] - stoichiometry for each components and reaction
62	conc[components] - Concentrations used in rate laws.
63
64	element_kinetics - Here the rate laws are constructed from the
65	stoichiometry (nu) given.
66
67	specify_kinetics - Here the rate laws are constructed from the orders (order) given.
68
69	}
70	'developer-Duncan' SELF {From the element_kinetics and
71	specify_kinetics most rate laws can be constructed. However in many cases
72	there may need to be intermediate steps and it might just be easier to
73	use base_kinetics.
74	}
75	END NOTES;
76
77	rate[nr] IS_A conc_rate;
78	reactions[components] IS_A set OF symbol_constant;
79	production[components] IS_A conc_rate;
80	Ftot_scale IS_A scaling_constant;
81	R IS_A gas_constant;
82
83	(* Define the production rate for a component *)
84	FOR i IN components CREATE
85	production[i] / Ftot_scale = SUM[nu[i][j]*rate[j] \| j IN reactions[i]] / Ftot_scale;
86	END FOR;
87
88	(* define rxns where each component is present *)
89	FOR i IN components CREATE
90	reactions[i] :== [j IN nr \| i IN species[j]];
91	END FOR;
92
93	METHODS
94
95	METHOD default_self;
96	rate[nr].lower_bound :=-1e100 {mole/m^3/s};
97	production[components].lower_bound :=-1e100 {mole/m^3/s};
98	Ftot_scale :=1000;
99	END default_self;
100
101	METHOD default_all;
102	RUN reac.default_self;
103	END default_all;
104
105	METHOD check_self;
106	END check_self;
107
108	METHOD check_all;
109	RUN check_self;
110	END check_all;
111
112	METHOD bound_self;
113	END bound_self;
114
115	METHOD bound_all;
116	RUN bound_self;
117	END bound_all;
118
119	METHOD scale_self;
120	END scale_self;
121
122	METHOD scale_all;
123	RUN scale_self;
124	END scale_all;
125
126	METHOD seqmod;
127	conc[components].fixed :=TRUE;
128	reac_T.fixed :=TRUE;
129	END seqmod;
130
131	METHOD specify;
132	RUN seqmod;
133	END specify;
134	END base_kinetics;
135
136
137	MODEL element_kinetics(
138	components IS_A set OF symbol_constant;
139	nr IS_A set OF symbol_constant;
140	Kr[nr] IS_A constant;
141	active_energy[nr] IS_A constant;
142	reac_T WILL_BE temperature;
143	species[nr] IS_A set OF symbol_constant;
144	nu[components][nr] WILL_BE integer_constant;
145	conc[components] WILL_BE molar_density;
146	)WHERE(
147
148	)REFINES base_kinetics;
149
150	(* define the rate equations for each component *)
151	FOR j IN nr CREATE
152	rate[j] / Ftot_scale = (Kr[j]exp(-active_energy[j]/R/reac_T)PROD[
153	PROD[ conc[i] \| m IN [1..-(nu[i][j])]] \| i IN species[j]]) / Ftot_scale;
154	END FOR;
155
156
157
158	METHODS
159
160	METHOD default_self;
161	rate[nr].lower_bound :=-1e100 {mole/m^3/s};
162	production[components].lower_bound :=-1e100 {mole/m^3/s};
163	Ftot_scale :=1000;
164	END default_self;
165
166	METHOD default_all;
167	RUN reac.default_self;
168	END default_all;
169
170	METHOD check_self;
171	END check_self;
172
173	METHOD check_all;
174	RUN check_self;
175	END check_all;
176
177	METHOD bound_self;
178	END bound_self;
179
180	METHOD bound_all;
181	RUN bound_self;
182	END bound_all;
183
184	METHOD scale_self;
185	END scale_self;
186
187	METHOD scale_all;
188	RUN scale_self;
189	END scale_all;
190
191	METHOD seqmod;
192	conc[components].fixed :=TRUE;
193	reac_T.fixed :=TRUE;
194	END seqmod;
195
196	METHOD specify;
197	RUN seqmod;
198	END specify;
199
200	END element_kinetics;
201
202
203	MODEL specify_kinetics(
204	components IS_A set OF symbol_constant;
205	nr IS_A set OF symbol_constant;
206	Kr[nr] IS_A constant;
207	active_energy[nr] IS_A constant;
208	reac_T WILL_BE temperature;
209	species[nr] IS_A set OF symbol_constant;
210	nu[components][nr] WILL_BE integer_constant;
211	conc[components] WILL_BE molar_density;
212	order[components][nr] WILL_BE constant;
213	)WHERE(
214
215	)REFINES base_kinetics;
216
217
218	(* define the rate equations for each component *)
219	FOR j IN nr CREATE
220	rate[j] / Ftot_scale = (Kr[j]exp(-active_energy[j]/R/reac_T)
221	PROD[conc[i]^order[i][j] \| i IN species[j]]) / Ftot_scale;
222	END FOR;
223
224	METHODS
225
226	METHOD default_self;
227	rate[nr].lower_bound :=-1e100 {mole/m^3/s};
228	production[components].lower_bound :=-1e100 {mole/m^3/s};
229	Ftot_scale :=1000;
230	END default_self;
231
232	METHOD seqmod;
233	conc[components].fixed :=TRUE;
234	reac_T.fixed :=TRUE;
235	END seqmod;
236
237	METHOD specify;
238	RUN seqmod;
239	END specify;
240
241	END specify_kinetics;
242
243	MODEL test_elm_kinetics;
244	components IS_A set OF symbol_constant;
245	nr IS_A set OF symbol_constant;
246	Kr[nr] IS_A constant;
247	active_energy[nr] IS_A constant;
248	reac_T IS_A temperature;
249	species[nr] IS_A set OF symbol_constant;
250	nu[components][nr] IS_A integer_constant;
251	conc[components] IS_A molar_density;
252
253
254	components :==['methane','ethane','n_butane'];
255	nr :==['reaction_1','reaction_2'];
256	species['reaction_1'] :==['methane','ethane'];
257	species['reaction_2'] :==['methane','ethane'];
258	Kr['reaction_1'] :==2 {m^3/mol/s};
259	Kr['reaction_2'] :==3 {1/s};
260	active_energy['reaction_1'] :==70000 {J};
261	active_energy['reaction_2'] :==70000 {J};
262
263	nu['methane']['reaction_1'] :==-2;
264	nu['ethane']['reaction_1'] :==1;
265	nu['methane']['reaction_2'] :==2;
266	nu['ethane']['reaction_2'] :==-1;
267	(* define nu=0 FOR components not IN reactions*)
268	FOR i IN nr CREATE
269	FOR j IN components - [species[i]] CREATE
270	nu[j][i] :==0;
271	END FOR;
272	END FOR;
273
274
275
276	reac IS_A element_kinetics(components, nr, Kr, active_energy,
277	reac_T, species, nu, conc);
278
279	METHODS
280
281	METHOD default_self;
282	RUN reac.default_self;
283	END default_self;
284
285	METHOD default_all;
286	RUN reac.default_self;
287	END default_all;
288
289	METHOD check_self;
290	END check_self;
291
292	METHOD check_all;
293	RUN check_self;
294	END check_all;
295
296	METHOD bound_self;
297	END bound_self;
298
299	METHOD bound_all;
300	RUN bound_self;
301	END bound_all;
302
303	METHOD scale_self;
304	END scale_self;
305
306	METHOD scale_all;
307	RUN scale_self;
308	END scale_all;
309	END test_elm_kinetics;
310
311	MODEL test_ord_kinetics;
312	components IS_A set OF symbol_constant;
313	nr IS_A set OF symbol_constant;
314	Kr[nr] IS_A constant;
315	active_energy[nr] IS_A constant;
316	reac_T IS_A temperature;
317	species[nr] IS_A set OF symbol_constant;
318	nu[components][nr] IS_A integer_constant;
319	order[components][nr] IS_A constant;
320	conc[components] IS_A molar_density;
321
322
323	components :==['methane','ethane','n_butane'];
324	nr :==['reaction_1','reaction_2'];
325	species['reaction_1'] :==['methane','ethane'];
326	species['reaction_2'] :==['methane','ethane'];
327	Kr['reaction_1'] :==2 {m^3/mol/s};
328	Kr['reaction_2'] :==3 {1/s};
329	active_energy['reaction_1'] :==70000 {J};
330	active_energy['reaction_2'] :==70000 {J};
331
332	nu['methane']['reaction_1'] :==-2;
333	nu['ethane']['reaction_1'] :==1;
334	nu['methane']['reaction_2'] :==2;
335	nu['ethane']['reaction_2'] :==-1;
336	(* define nu=0 FOR components not IN reactions*)
337	FOR i IN nr CREATE
338	FOR j IN components - [species[i]] CREATE
339	nu[j][i] :==0;
340	END FOR;
341	END FOR;
342
343	order['methane']['reaction_1'] :==2;
344	order['ethane']['reaction_1'] :==0;
345	order['methane']['reaction_2'] :==3;
346	order['ethane']['reaction_2'] :==1;
347	FOR i IN nr CREATE
348	FOR j IN components - [species[i]] CREATE
349	order[j][i] :==0;
350	END FOR;
351	END FOR;
352
353	reac IS_A specify_kinetics(components, nr, Kr, active_energy,
354	reac_T, species, nu, conc, order);
355
356	METHODS
357	METHOD default_self;
358	RUN reac.default_self;
359	END default_self;
360
361	METHOD default_all;
362	RUN reac.default_self;
363	END default_all;
364
365	METHOD check_self;
366	END check_self;
367
368	METHOD check_all;
369	RUN check_self;
370	END check_all;
371
372	METHOD bound_self;
373	END bound_self;
374
375	METHOD bound_all;
376	RUN bound_self;
377	END bound_all;
378
379	METHOD scale_self;
380	END scale_self;
381
382	METHOD scale_all;
383	RUN scale_self;
384	END scale_all;
385	END test_ord_kinetics;