# $Id: penicillin.in 2 2004-04-17 20:20:23Z ucecesf $
#############################################################################
# This is base case for the example presented in Steffens et al. (1999):
#
#	@article{steffens-etal-1999,
#		author = {M. A. Steffens and E. S. Fraga
#			  and I. D. L. Bogle},
#		year = 1999,
#		title = {Multicriteria process synthesis for generating
#			 sustainable and economic bioprocesses},
#		journal = cace,
#		volume = 23,
#		number = 10,
#		pages = {1455-1467}
#	}
#
# The aim is to identify the optimal process for the production of
# penicillin, including the design of the fermenter and the
# purification section that follows. There are two criteria used for
# ranking solutions: economics based on an annualized cost using a 2.5
# year amortization period and the sustainability process index (SPI)
# which gives an indication of the environmental impact of the
# process:
#
#	@Article{fraga-etal-2003c,
#	  author = 	 {Eric S. Fraga and A. R. F. O'Grady and Lazaros
#	                  G. Papageorgiou},
#	  title = 	 {Design and optimization of environmentally benign
#	                  processes},
#	  journal = 	 {PINSA-A (Physical Sciences)},
#	  year = 	 2003,
#	  note =	 {in press}
#	}
#	
#
#############################################################################

#############################################################################
# Originally written by Marc Steffens, 1999.
# Subsequently revised by Eric S Fraga to keep up-to-date with changes
# to Jacaranda.
#############################################################################

project Penicillin
title Design of penicillin process subject to economic and environmental criteria

#############################################################################
# We start by defining and setting some global constants required by
# this input file, specifically the number of years of operation in a
# year and some units for easier input file definition.
#############################################################################

define
	set hpy 8500.0			# hours of operation in a year
	constant L "m*m*m/1000.0" "Litre"
	constant um "m/1.0e6" "micrometre"
	print				# display all constants & variables
end

#############################################################################
# In Jacaranda, all objects are part of Java packages. The USE
# statement allows us to specify which packages should be searched for
# class definitions for objects which are not fully qualified. Again,
# this is simply to make the input file easier to write and read.  The
# majority of the bioprocessing classes are in the uk.ac.ucl.che.mas
# package but we ask the system to look from uk.ac.ucl.che, a more
# top-level package.
#############################################################################

use uk.ac.ucl.che			# Chemical Engineering UCL base package
use uk.ac.ucl.che.esf.fish.units	# Unit model classes

#############################################################################
# The first real step in the definition of our synthesis problem is
# the definition of all the species that may appear in any process
# flowsheet we generate. The species are primarily biochemicals but
# also include water and glucose. For each species, we define the
# physical properties constants and data for the estimation of the
# sustainability process index (spidata entry for each species). The
# physical property data include charge, solubility, density,
# hydrophobicity, etc.
# 
# All the species objects are part of the
# uk.ac.ucl.che.mas.BioSynthesis Jacaranda package.
#############################################################################

mas.BioSynthesis.BioChemical glucose
	charge 0.0 7.0
	molwt 180.16
	size "1.0e-3 * um"
	base "2.0  * kg/hr"
	phase L
	solubility "water" 700.0
	solubility "butylacetate" 100.0
	K "water_butyl" 0.1
	K "butyl_water" 10
	K "PEG_Phosphate" 0.75
	density 1300.0
	hydro 0.3
	spidata
		renewable
		fr 0.56 # m2/m2
		yr 2.2 # kg/m2
		cw 10.0 # kg/kg
		cs 100.0 # kg/kg
		sa 0.0
	end		
end

mas.BioSynthesis.BioChemical nh4
	charge 1.0 4.5 0.0 5.0
	molwt 28.0
	size "5.0e-4 * um"
	base "2.0  * kg/hr"
	phase L
	solubility "water" 700.0
	solubility "butylacetate" 50.0
	K "water_butyl" 0.4
	K "butyl_water" 0.5
	K "PEG_Phosphate" 0.3
	density 1050.0
	hydro 0.1
	spidata
		nonrenewable
		Cn 5.4
		ED 0.0
		Ptc 0.0
		Rce 96.0
		fn 0.0
		cw 0.1 # kg/kg
		cs 0.0 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical so4
	charge -1.0 7.0
	molwt 96.0
	size "1.0e-3 * um"
	base "2.0  * kg/hr"
	phase L
	solubility "water" 700.0
	solubility "butylacetate" 50.0
	K "water_butyl" 0.4
	K "butyl_water" 0.5
	K "PEG_Phosphate" 0.3
	density 1050.0
	hydro 0.1
	spidata
		nonrenewable
		Cn 5.4
		ED 0.0
		Ptc 0.0
		Rce 96.0
		fn 0.0
		cw 0.25 # kg/kg
		cs 0.0 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical antifoam
	charge 0.0 7.0
	density 1200.0
	K "water_butyl" 20.0
	K "butyl_water" 0.05
	K "PEG_Phosphate" 0.2
	solubility "water" 0.001
	solubility "butylacetate" 500.0
	phase L
	base "2.0  * kg/hr"
	size "1.0e-2 * um"
	molwt 500
	hydro 5.0
	spidata
		nonrenewable
		Cn 0.0
		ED 19.72
		Ptc 0.0
		Rce 0.0
		fn 0.2
		cw 0.01 # kg/kg
		cs 0.0 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical filterAid
	charge 0.0 7.0
	density 1150.0
	K "water_butyl" 0.1
	K "butyl_water" 10.0
	K "PEG_Phosphate" 0.2
	solubility "water" 0.001
	solubility "butylacetate" 500.0
	phase S
	base "2.0  * kg/hr"
	size "0.1 * um"
	molwt 1000
	hydro 5.0
	spidata
		nonrenewable
		Cn 1.0
		ED 2.28
		Ptc 0.96
		Rce 2.6
		fn 0.2
		cs 0.0 # kg/kg
		cw 5.0 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical phenylAceticAcid
	charge 0.0 4.0 -1.0 4.5 
	molwt 136.0
	K "water_butyl" 5.0
	K "butyl_water" 1.0
	K "PEG_Phosphate" 0.5
	solubility "water" 700.0
	solubility "butylacetate" 100.0
	phase L
	base "2.0  * kg/hr"
	density 1000.0
	hydro 0.05
	size "7.0e-3 * um"
	spidata
		nonrenewable
		Cn 0.0
		ED 18.78
		Ptc 0.0
		Rce 0.0
		fn 0.2
		cs 0.0 # kg/kg
		cw .5 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical potassiumAcetate
	charge 1.0 7.0
	molwt 200.0
	K "water_butyl" 0.8
	K "butyl_water" 1.0
	K "PEG_Phosphate" 0.5
	solubility "water" 700.0
	solubility "butylacetate" 100.0
	phase L
	base "2.0  * kg/hr"
	density 1000.0
	hydro 0.05
	size "1.0e-3 * um"
	spidata
		nonrenewable
		Cn 5.4
		ED 0.0
		Ptc 0.0
		Rce 96.0
		fn 0.0
		cs 0.0 # kg/kg
		cw .5 # kg/kg
		sa 0.0
	end	
end

#############################################################################
# This is the key species: the desired product.
#############################################################################

mas.BioSynthesis.BioChemical penicillin
	charge 0.0 2.0 -0.5 3.0 -1.0 4.0
	molwt 350
	size "1.0e-3 * um"
	base "2.0  * kg/hr"
	phase L
	solubility "water" 20.0
	solubility "butylacetate" 10.0
	K "water_butyl" 40.0
	K "butyl_water" 20.0
	K "PEG_Phosphate" 60.0
	density 1050.0
	hydro 0.3
	spidata
		nonrenewable
		Cn 0.0
		ED 5.0
		Ptc 0.0
		Rce 0.0
		fn 0.0
		cs 0.0 # kg/kg
		cw .2 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical cellChemical
	charge -1.0 2.0 -0.5 3.0
	molwt 500000
	size "5.0e-2 * um"
	base "2.0  * kg/hr"
	phase L
	solubility "water" 50.0
	solubility "butylacetate" 0.001
	K "water_butyl" 0.05
	K "butyl_water" 20.0
	K "PEG_Phosphate" 60.0
	density 1000.0
	hydro 0.3
	spidata
		nonrenewable
		Cn 0.0
		ED 100.0
		Ptc 0.0
		Rce 0.0
		fn 0.0
		cs 0.0 # kg/kg
		cw .1 # kg/kg
		sa 0.0
	end	
end

#############################################################################
# The species include solvents as well.
#############################################################################

mas.BioSynthesis.BioChemical butylacetate
	charge 0.0 7.0
	molwt 116.0
	solubility "water" 0.01
	density 950.0
	hydro 50.0
	size ".5e-3 * um"
	base "5.00 * kg/hr"
	phase L
	spidata
		nonrenewable
		Cn 0.0
		ED 40.0
		Ptc 0.0
		Rce 0.0
		fn 1.0
		cs 0.0 # kg/kg
		cw .002 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical PEG
	charge 0.0 7.0
	molwt 6000.0
	size "0.07 * um"
	density 980.0
	hydro 50.0
	base "5.0 * kg/hr"
	phase L
	solubility "water" 0.01
	solubility "butylacetate" 50.0
	K "water_butyl" 0.01
	K "butyl_water" 100.0
	K "PEG_Phosphate" 20.0
	spidata
		nonrenewable
		Cn 0.0
		ED 19.72
		Ptc 0.0
		Rce 0.0
		fn 0.0
		cs 0.0 # kg/kg
		cw .5 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.BioChemical phosphate
	charge -1.0 7.0
	molwt 95.0
	size "4.0e-3 * um"
	density 1020.0
	hydro 0.05
	base "10.0 * kg/hr"
	phase L
	solubility "water" 600.0
	solubility "butylacetate" 25.0
	K "water_butyl" 0.01
	K "butyl_water" 100.0
	K "PEG_Phosphate" 0.05
	spidata
		nonrenewable
		Cn 1.0
		ED 0.0
		Ptc 0.99
		Rce 0.88
		fn 1.0
		cs 0.0 # kg/kg
		cw .25 # kg/kg
		sa 0.0
	end	
end

mas.BioSynthesis.Water water
	base "50.0 * kg/hr"
	spidata
		renewable
		fr 0.2 # m2/m2
		yr 0.5 # kg/m2
		cw 1.0e5 # kg/kg
		cs 1.0e7 # kg/kg
		sa 0.0
	end	
end

#############################################################################
# This input file defines a variety of streams used by specific units
# (see below for lists of units). Of particular importance is the
# innoculum stream which is essentially the feed stream for any
# process we generate. It will be fed into a fermenter which will
# always be the first unit in a flowsheet. The synthesis procedure
# will essentially design the downstream purification steps.
#############################################################################

mas.BioSynthesis.BioStream innoculum
	flow "100000.0 * L"
	base "25.0 * L/hr"
	solvent water "900.0 * g/L"
	biochemical glucose "100.0 * g/L"
	biochemical nh4 "0.5 * g/L"
	biochemical so4 "0.5 * g/L"
	biochemical antifoam "2.5 * g/L"
	biochemical phenylAceticAcid "0.5 * g/L"
	biochemical penicillin "0.1 * g/L"
	cells pchry "4.0 * g/L"
		size "0.9 * um"
		density 1090.0
		base "5.0 * kg/hr"
		K "PEG_Phosphate" 0.05
		K "water_butyl" 0.05
		K "butyl_water" 20.0
		biochemical cellChemical 4.0
		spidata
			nonrenewable
			ED 20.0 # m2/m2
			cw 0.1 # kg/kg
			cs 0.0 # kg/kg
			sa 0.0
		end	
	end
end

mas.BioSynthesis.BioStream butylstream
	solvent butylacetate "1100.0 * g/L"
end	

mas.BioSynthesis.BioStream waterStream
	solvent water "1000.0 * g/L"
end	

#############################################################################
# The next step is to define the list of the available units for
# generating process flowsheets. The units include a fermenter (which
# acts as a feed tank), a variety of purification/separation units,
# and the product tanks, including those for waste products. The units
# can only be defined once the lists of species and streams have been
# generated (see above).
#
# All the unit objects are defined in the uk.ac.ucl.che.mas.BioUnits
# package.
#
# The source unit for a process is typically a feed tank. In this
# problem, however, we use a fermenter to generate the feed stream to
# the purification stage. The fermenter model is dynamic.
#############################################################################

mas.BioUnits.Fermenter fermenter
	Stream innoculum innoculum
	Component product penicillin
	Real feedFlow "250.0 * L/hr"  "250.0 * L/hr" 1
	Real gluConc "150.0 * g/L" "150.0 * g/L" 1
	Real emptyTime "50.0 * hr" "50.0 * hr" 1
	Real time "250.0 * hr" "250.0 * hr" 1
end

#############################################################################
# the rest of the units are either separation units or product
# units. The former, in principle, will have alternative designs
# possible. The latter are primarily defined by a specification that
# the feed to the unit must meet and a value of the stream if the
# specification is met.
#############################################################################

mas.BioUnits.TwoPhaseExtractor organicExtractor
	Stream solvent butylstream
	Real yield 0.95 0.95 1
	String product "penicillin"
	Real sRatio 0.5 0.5 1
end
mas.BioUnits.TwoPhaseExtractor backExtractor
	Stream solvent waterStream
	Real yield 0.95 0.95 1
	String product "penicillin"
	Real sRatio 0.2 0.2 1
end
mas.BioUnits.ATPS atps
	String product "penicillin"
	Component PEG PEG
	Real PEGconc 80.0
	Component phosphate phosphate
	Real phosphateConc 85.0
	Real volRatio 1.5 1.5 1
	Real n 1.1
end
mas.BioUnits.Crystalliser crystalliser
	String product "penicillin"
	Real n 1.5
	Component potAcetate potassiumAcetate
	Real yield 0.95 0.95 1
	# the limit option to a unit is used to limit the number of
	# occurences of a unit in a solution flowsheet. This is only
	# applicable when using the QualifiedProblem class but this
	# input file uses PS_Problem which does not support this
	# feature. Therefore, this option is ignored in this case.
	limit
end
mas.BioUnits.MicroFilter microfilter
	Real rejectConc 250.0 650.0 2
	Real n 2.0
end
mas.BioUnits.UltraFilter concentrate
	Real rejectConc 250 250 1
	Real maxSize "0.1 * um"
	Real n 2.0
end
mas.BioUnits.RotaryDrum rotaryDrum
	Real solidsConc 200.0 650.0 2
	Component filterAid filterAid
	Real filterAidRatio 0.5 0.5 1
	limit			# see above...
end
mas.BioUnits.Centrifuge centrifuge
	Real slurryConc 150 150 1
end
mas.BioUnits.AnionExchange anionExchange
	Real pH 6 6 1
	Real n 1.1
	Real capcost 3.0e5
	String Component-name "penicillin"
end

#############################################################################
# the following units define allowable products. The target of this
# problem is the production of penicillin with specifications embodied
# in the CrystalTank unit model definition.
#############################################################################

mas.BioUnits.CrystalTank productTank
	String productName "penicillin"
	Real conc 600.0
	Real impurities 0.06
	Real productValue 20.0
	# This option indicates that any branch of a process flowsheet
	# that has this unit in it is considered "interesting". A
	# branch not containing any interesting unit is denoted by
	# "..." in the terse encoding of structure. The terse encoding
	# of structure is used to compare alternative structures for
	# similarity in order to ensure the greatest diversity
	# possible when generating more than a single flowsheet for a
	# problem. For single solutions (nbest=1), this option has
	# little effect.
	interesting
end

#############################################################################
# waste products are given a cost. For environmental measures, we have
# a list of pollutants (with associated limits) as well.
#############################################################################

mas.BioUnits.WasteTank wasteTank
	String productName "penicillin"
	model "capcost = 1e5"
	Real streamValue 1e-3
	Real prodFlow "10.0 * kg/hr"
	StringArray pollutants butylacetate glucose nh4 so4 antifoam phenylAceticAcid pottasiumAcetate penicillin PEG phosphate
	RealArray limits 0.1 50.0 4.0 1.0 10.0 0.5 0.5 0.05 20.0 0.2
end

#############################################################################
# A tank is a generic tank which accepts any stream at a cost.     #
# The default model has a fixed capital cost and an operating cost
# that depends on the stream flow and density.
#############################################################################

mas.BioUnits.Tank tank
end

#############################################################################
# define the criteria which will be used to rank alternative process
# flowsheets. In this case, we have a two criteria. The first is
# economic and is based on the annualized cost. The capital cost
# (capcost) is amortised over a period of 2.5 years and added to the
# annual operating cost (opercost). The revenue (per year) generated
# by the product is subtracted from this annualized cost. Profitable
# processes should have negative values for the AnnualizedCost
# criterion.
# 
# The sustainability index is the sum of the SPI values generated by
# each unit and particularly by the waste tanks.  It is an estimate of
# the land area required to sustain the impact of the process on the
# environment.
#############################################################################

esf.fish.ps.Criteria rankingCriteria
	criterion AnnualizedCost sum "capcost/2.5 + opercost - revenue" "$/y" -3e6 "#,##0.00"
	criterion Sustainability sum "SPI" "m^2/y" 0.0 "0.00E00"
end

#############################################################################
# Once the species, streams, units and evaluation criteria have been
# defined, we can specify the global data object for the Jacaranda
# system. This object is used to let Jacaranda know what technologies
# are available for generating flowsheets and what criteria to use for
# ranking.
#############################################################################

esf.fish.ps.Data penicillinData
	criteria rankingCriteria
	unit fermenter
	unit productTank
	unit wasteTank
	unit organicExtractor
	unit crystalliser
	unit backExtractor
	unit atps
	unit microfilter
	unit concentrate
	unit centrifuge
	unit rotaryDrum
	unit anionExchange
	print
end

#############################################################################
# finally, we define the actual synthesis problem. The PS_Problem
# class is suitable for pure separation problems. The only special
# option we use is "leafprune" which means that the search is
# truncated immediately at any node when a product or waste tank is
# found to accept the stream associated with the node. This implies
# that certain alternative processes are not generated. The order of
# the units in the global data object, defined above, is therefore
# important and provides a form of heuristic.
#############################################################################

esf.fish.ps.PS_Problem penicillinProcess
	leafprune true
 	solve
	print
	stats
	print short
	export		# generate process flowsheets objects
end