#*---------------------------------------------------------------------
* 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.
*
*----------------------------------------------------------------------
* 4. Reaction equilibrium for multiple gas phase reactions
*----------------------------------------------------------------------
*
*   Description:
*      This problem is part of a collection of 10 representative
*	problems in Chemical Engineering for solution by numerical methods
*	developed for Cutlip (1998).
*
*   Subject:
*       * Thermodynamics
*		* Reaction Engineering
*
*	Concepts utilized:
*		Complex chemical equilibrium calculations involving multiple
*	reactions.
*
*	Numerical method:
*		* Simultaneous nonlinear equations
*
*   Reference:
*       * CUTLIP et al. A collection of 10 numerical problems in 
*	chemical engineering solved by various mathematical software 
*	packages. Comp. Appl. in Eng. Education. v. 6, 169-180, 1998. 
*       * More informations and a detailed description of all problems
*	is available online in http://www.polymath-software.com/ASEE
* 
*----------------------------------------------------------------------
* Author: Rodolfo Rodrigues
* GIMSCOP/UFRGS - Group of Integration, Modeling, Simulation, 
*					Control, and Optimization of Processes
* $Id$
*--------------------------------------------------------------------*#



Model problem
	PARAMETERS
	NComp		as Integer 	(Brief="Number of components", Lower=1);
	NReac		as Integer 	(Brief="Number of reactions", Default=1);
	
	VARIABLES
	K(NReac)	as Real		(Brief="Equillibrium constant");
	Co(NComp)	as Real		(Brief="Initial concentration", Lower=-0.001);
	C(NComp)	as Real		(Brief="Concentration", Lower=-0.001);
	
	SET
	NComp = 7; # A,B,C,D,X,Y,Z
	NReac = 3;
	
	EQUATIONS
	K(1)*(C(1)*C(2)) = C(3)*C(4);
	K(2)*(C(2)*C(3)) = C(5)*C(6);
	K(3)*(C(1)*C(5)) = C(7);
	
	C(1) - Co(1) = -C(4) - C(7);
	C(2) - Co(2) = -C(4) - C(6);
	C(3) = C(4) - C(6);
	C(6) = C(5) + C(7);
end


FlowSheet solution
	DEVICES
	reac	as problem;
	
	SPECIFY
	reac.Co = [1.5, 1.5, 0, 0, 0, 0, 0];
	reac.K = [1.06, 2.63, 5];
	
	GUESS
	reac.C(4) = reac.C(5);
	reac.C(5) = reac.C(7);
	
	reac.C(4) = 0;  # (a)	
#	reac.C(4) = 1;  # (b)
#	reac.C(4) = 10; # (c)
	
	OPTIONS
	Dynamic = false;
end