#must use DATABASE iso.dat
TITLE Example 20B.--Isotope evolution.
PRINT
	-censor_species        1e-006
KNOBS
	-diagonal_scale
	-step 10
	-pe   5
#
# Open system calculation 
# 	
SOLID_SOLUTION 1 With [14C]
Calcite 
	-comp	Calcite                 0
	-comp	CaCO2[18O](s)           0
	-comp	CaCO[18O]2(s)           0
	-comp	CaC[18O]3(s)            0
	-comp 	Ca[13C]O3(s)            0
	-comp	Ca[13C]O2[18O](s)       0
	-comp	Ca[13C]O[18O]2(s)       0
	-comp	Ca[13C][18O]3(s)        0
	-comp 	Ca[14C]O3(s)            0
	-comp	Ca[14C]O2[18O](s)       0
	-comp	Ca[14C]O[18O]2(s)       0
	-comp	Ca[14C][18O]3(s)        0
END
REACTION 1
	Calcite               9.8283e-001 
	Ca[13C]O3(s)          1.1011e-002 
	CaCO2[18O](s)         6.0825e-003 
	Ca[13C]O2[18O](s)     6.8147e-005 
	CaCO[18O]2(s)         1.2548e-005 
	Ca[13C]O[18O]2(s)     1.4058e-007 
	CaC[18O]3(s)          8.6284e-009 
	Ca[13C][18O]3(s)      9.6671e-011 
	0.0005 mole
END
USER_PRINT
10 PRINT "Calcite added: ", GET(0) * RXN
USER_GRAPH 1 Example 20
        -headings Open--Dissolved Open--Calcite
        -chart_title "Oxygen-18"
        -axis_titles "Marine calcite reacted, in moles" "Permil"
        -axis_scale x_axis 0 0.05 a a 
        -axis_scale y_axis -10 30 a a
   -start
10 PUT(GET(0) + 1, 0)   
20 PLOT_XY RXN*GET(0),ISO("R(18O)"), color=Red, line_w=2, symbol=None
30 PLOT_XY RXN*GET(0),ISO("R(18O)_Calcite"), color=Green, line_w=2, symbol=None
   -end
END
USER_GRAPH 2 Example 20
        -headings Open--Dissolved Open-Calcite
        -chart_title "Carbon-13"
        -axis_titles "Marine calcite reacted, in moles" "Permil"
        -axis_scale x_axis 0 0.05 a a 
        -axis_scale y_axis -25 5.0 a a
        -plot_tsv  ex20-c13.tsv
   -start
10 PLOT_XY RXN*GET(0),ISO("R(13C)"), color=Red, line_w=2, symbol=None
20 PLOT_XY RXN*GET(0),ISO("R(13C)_Calcite"), color=Green, line_w=2, symbol=None 
   -end
END
USER_GRAPH 3 Example 20
        -headings Open--Dissolved Open--Calcite
        -chart_title "Carbon-14"
        -axis_titles "Marine calcite reacted, in moles" "Percent modern carbon"
        -axis_scale x_axis 0 0.05 a a 
        -axis_scale y_axis 0 100 a a
        -plot_tsv  ex20-c14.tsv
   -start
10 PLOT_XY RXN*GET(0),ISO("R(14C)"), color=Red, line_w=2, symbol=None
20 PLOT_XY RXN*GET(0),ISO("R(14C)_Calcite"), color=Green, line_w=2, symbol=None 
   -end                                                                            
END
SOLUTION 1
	pH	5  	charge
	pe      10
	C	2	CO2(g)  -1.0	
	[13C]	-25	# permil
	[14C]	100	# pmc
	[18O]	-5	# permil
SELECTED_OUTPUT
	-reset false
	-file ex20_open
USER_PUNCH
-start
10 FOR i = 1 to 100
20 PUNCH EOL$ + "USE solution 1"      
30 PUNCH EOL$ + "USE solid_solution 1"
40 PUNCH EOL$ + "USE reaction 1"      
50 PUNCH EOL$ + "SAVE solution 1"     
60 PUNCH EOL$ + "END"                 
70 NEXT i
-end
END
PRINT
	-selected_output false
	-warnings        0
END
INCLUDE$ ex20_open
END
#
# Closed system calculation 
# 
USER_GRAPH 1 Oxygen-18
        -headings Closed--Dissolved Closed--Calcite
   -start
10 PUT(GET(1) + 1, 1)   
20 PLOT_XY RXN*GET(1),ISO("R(18O)"), color=Blue, line_w=0, symbol=Circle
30 PLOT_XY RXN*GET(1),ISO("R(18O)_Calcite"), color=Black, line_w=0, symbol=Circle
   -end
END
USER_GRAPH 2 Carbon-13
        -headings Closed--Dissolved Closed--Calcite
   -start
10 PLOT_XY RXN*GET(1),ISO("R(13C)"), color=Blue, line_w=2, symbol=None
20 PLOT_XY RXN*GET(1),ISO("R(13C)_Calcite"), color=Black, line_w=2, symbol=None 
   -end
END
USER_GRAPH 3 Carbon-14
        -headings Closed--Dissolved Closed--Calcite
   -start
10 PLOT_XY RXN*GET(1),ISO("R(14C)"), color=Blue, line_w=2, symbol=None
20 PLOT_XY RXN*GET(1),ISO("R(14C)_Calcite"), color=Black, line_w=2, symbol=None 
   -end
END
USER_PRINT
10 PRINT "Calcite added: ", GET(1), GET(1)*0.0005, RXN
SOLUTION 1
	pH	5  	charge
	pe      10
	C	2	CO2(g)  -1.0	
	[13C]	-25	# permil
	[14C]	100	# pmc
	[18O]	-5	# permil
END	
INCREMENTAL_REACTIONS true
# Alternative to redefinition of REACTION 1
#REACTION_MODIFY 1
#	-steps
#		0.05
#	-equal_increments	1
#	-count_steps		100
REACTION 1
	Calcite               9.8283e-001 
	Ca[13C]O3(s)          1.1011e-002 
	CaCO2[18O](s)         6.0825e-003 
	Ca[13C]O2[18O](s)     6.8147e-005 
	CaCO[18O]2(s)         1.2548e-005 
	Ca[13C]O[18O]2(s)     1.4058e-007 
	CaC[18O]3(s)          8.6284e-009 
	Ca[13C][18O]3(s)      9.6671e-011 
	0.05 mole in 100 steps
RUN_CELLS
	-cells 1
END