#*-------------------------------------------------------------------
* 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.
*
*---------------------------------------------------------------------
* Semibatch isotermic reactor
*----------------------------------------------------------------------
* Solved problem from Fogler (1999)
* Problem number: 4-11
* Page: 171 (Brazilian version, 2002)
*----------------------------------------------------------------------
*
*   Description:
*		Sample to calculate of the molar concentrations and conversions
*	as function of the time in a semibatch (or semicontinuous) reactor
*	with a irreversible second-order reaction:
*			CNBr + CH3NH2 -> CH3Br + NCNH2
*	
*   Assumptions:
*		* elementary reaction
*		* steady-state
*       * isotermic and isobaric system
*       * liquid phase
*
*	Specify:
*		* the inlet stream
*		* the kinetic parameters
*
*----------------------------------------------------------------------
* Author: Christiano D. W. Guerra and Rodolfo Rodrigues
* $Id: semibatch_reactor.mso 574 2008-07-25 14:18:50Z rafael $
*--------------------------------------------------------------------*#

using "types";


FlowSheet reactor
	PARAMETERS
	NComp 		as Integer 		(Brief="Number of chemical components", Lower=1);
	stoic(NComp)as Real			(Brief="Stoichiometric number");
	Vo			as volume 		(Brief="Initial volume");
	vo			as flow_vol 	(Brief="Inlet volumetric flow");
	Cao 		as conc_mol		(Brief="Initial concentration of A");
	
	VARIABLES
	C(NComp)	as conc_mol		(Brief="Concentration", DisplayUnit='mol/l', Lower=0);
	Co(NComp)	as conc_mol		(Brief="Inlet concentration", DisplayUnit='mol/l', Lower=0);
	
	r(NComp) 	as reaction_mol	(Brief="Rate of reaction", DisplayUnit='mol/l/s');
	k			as Real 		(Brief="Specific rate of reaction", Unit='l/mol/s');
	V			as volume 		(Brief="Volume", DisplayUnit='l');
	X 			as fraction 	(Brief="Molar conversion");
	
	EQUATIONS
	"Molar balance"
	diff(C) = r + (Co - C)*vo/V; # Co = Inlet condition
	
	"Volume"
	diff(V) = vo;
	
	"Rate of reaction"
	r = stoic*k*C(1)*C(2);
	
	"Molar conversion"
	X = 1 - (C(1)*V)/(Cao*Vo); # Cao = Initial condition

	SET
	NComp = 4;	# A: cyanogen bromide, B: methylamine, 
				# C: methyl bromide and D: cyanamide
	stoic = [-1.0, -1.0, 1.0, 1.0]; # A + B -> C + D
	
	Vo = 5.00*'l';
	vo = 0.05*'l/s';
	Cao= 0.05*'mol/l'; # Initial condition
	
	SPECIFY
	k = 2.2*'l/mol/s';
	
	Co = [0.0, 0.025, 0.0, 0.0]*'mol/l';

	INITIAL
	"Molar concentration"
	C = [0.05, 0.0, 0.0, 0.0]*'mol/l';
	"Volume"
	V = Vo;

	OPTIONS
	TimeStep = 5;
	TimeEnd = 500;
end