#*--------------------------------------------------------------------
* EMSO Model Library (EML) Copyright (C) 2004 - 2007 ALSOC.
*
* This LIBRARY is free software; you can distribute it and/or modify
* it under the therms of the ALSOC FREE LICENSE as available at
* http://www.enq.ufrgs.br/alsoc.
*
* EMSO Copyright (C) 2004 - 2007 ALSOC, original code
* from http://www.rps.eng.br Copyright (C) 2002-2004.
* All rights reserved.
*
* EMSO is distributed under the therms of the ALSOC LICENSE as
* available at http://www.enq.ufrgs.br/alsoc.
*
*----------------------------------------------------------------------
* Ammonia oxidation in a PFR
*----------------------------------------------------------------------
* Solved problem from Fogler (1999)
* Problem number: 6-8
* Page: 279 (Brazilian edition, 2002)
*----------------------------------------------------------------------
*
*   Description:
*		In a PFR is occuring this simultaneous reaction catalyzed by
*	metal oxide in gas phase:
*			1: 4NH3 + 5O2 -> 4NO + 6H2O
*			2: 2NH3 + 1.5O2 -> N2 + 3H2O
*			3: 2NO + O2  -> 2NO2
*			4: 4NH3 + 6NO -> 5N2 + 6H2O
*		The rates of reaction to one specific component are known.
* 		They are: r1A, r2A, r3B and r4C.
*		The concentration are calculed as function of position in the
* 	reactor.
*
*   Assumptions:
*		* change time in reactor volume
*       * steady-state
*       * isotermic and isobaric system
*       * gaseous phase
*
*	Specify:
*		* the inlet stream
*		* the kinetic parameters
*
*----------------------------------------------------------------------
* Author: Christiano D. W. Guerra and Rodolfo Rodrigues
* $Id$
*--------------------------------------------------------------------*#

using "types";


#*---------------------------------------------------------------------
* Example 6-8: in a PFR
*--------------------------------------------------------------------*#

FlowSheet pfr
	PARAMETERS
	NComp 		as Integer		(Brief="Number of components");
	NReac 		as Integer		(Brief="Number of reactions");
	stoic(NComp,NReac) as Real 	(Brief="Stoichiometric coefficients");
	k(NReac) 	as Real 		(Brief="Specific velocity reaction");
	Co(NComp) 	as conc_mol 	(Brief="Input molar concentration");
	vo			as flow_vol 	(Brief="Input volumetric flow");
	
	VARIABLES
	F(NComp) 	as flow_mol 	(Brief="Molar flow", DisplayUnit='mol/min');
	Fo(NComp) 	as flow_mol 	(Brief="Input molar flow", DisplayUnit='mol/min');
	C(NComp) 	as conc_mol 	(Brief="Molar concentration", DisplayUnit='mol/l');
	r(NComp,NReac)as reaction_mol(Brief="Relative rate of reaction", DisplayUnit='mol/min/l');
	rate(NComp) as reaction_mol	(Brief="Overall rate of reaction", DisplayUnit='mol/min/l');
	V			as volume		(Brief="Reactor volume", DisplayUnit='l');
	
	EQUATIONS
	"Change time in V"
	V = time*'l/s';
	
	"Material balance"
	diff(F) = rate*'l/s';
	
	"Molar concentration"
	C*sum(F) = F*sum(Co);
	
	"Input molar flow"
	Fo = Co*vo;
	
	"Relative rate of reaction 1"
	r(:,1) = stoic(:,1)*(k(1)*C(1)*C(2)^2)*'(m^3/kmol)^2/min';
	
	"Relative rate of reaction 2"
	r(:,2) = stoic(:,2)*(k(2)*C(1)*C(2))*'m^3/kmol/min';
	
	"Relative rate of reaction 3"
	r(:,3) = stoic(:,3)*(k(3)*C(2)*C(3)^2)*'(m^3/kmol)^2/min';
	
	"Relative rate of reaction 4"
	r(:,4) = stoic(:,4)*(k(4)*C(3)*C(1)^(2/3))*'(m^3/kmol)^(2/3)/min';
	
	"Overall rate of reaction"
	rate = sumt(r);

	SET
	NComp = 6; 	# 1:ammonia, 2:oxygen, 3:nitrogen oxide, 
				# 4:water, 5:nitrogen and 6:nitrogen dioxide
	
	NReac = 4;	# 1: 4A + 5B -> 4C + 6D,	2: 4A + 3B -> 2E + 6D
				# 3: 2C + B -> 2F,			4: 4A + 6C -> 5E + 6D

	stoic(:,1) = [  -1, -5/4,  1.0, 3/2, 0.0, 0.0]; # A  + 5/4B -> C + 3/2D
	stoic(:,2) = [  -1, -3/4,  0.0, 3/2, 1/2, 0.0]; # A  + 3/4B -> 1/2E + 3/2D
	stoic(:,3) = [   0, -1.0, -2.0, 0.0, 0.0, 2.0]; # B  +   2C -> 2F
	stoic(:,4) = [-2/3,  0.0, -1.0, 1.0, 5/6, 0.0]; # C  + 2/3A -> 5/6E + D
	
	k = [5, 2, 10, 5];
	
	vo = 10*'l/min';
	Co = [1.0, 1.0, 0.0, 0.0, 0.0, 0.0]*'mol/l';
	
	INITIAL
	"Molar flow"
	F = Fo;

	OPTIONS
	TimeStep = 0.1;
	TimeEnd = 10;
end