20 - Isotope Distribution

This example corresponds to the “Example 20-Distribution of Isotopes Between Water and Calcite” from the Phreeqc manual. It can be retrieved from the Phreeqc Website.

Studies

This project contains 3 Studies.

  • PhreeqcStudy: “study_20 - Isotope Distributiona”

Db used: “PhreeqcImported_1” database

TITLE Example 20A.--Calculate carbonate solid solution
PRINT
	-censor_species        1e-006
SOLUTION 1 # water to find composition of marine carbonate
	pH      8.2
	Na	1       charge
	Ca	10      Calcite        0
	C	2	
	[13C]	0       # permil
	[14C]	0       # pmc
	D	0       # permil
	[18O]	0       # permil
END
SOLID_SOLUTION 1 No [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
END 	
RUN_CELLS
	-cells 1
USER_PRINT
-start
	10 PRINT pad("Component", 20), "Mole fraction"
	20 t = LIST_S_S("Calcite", count, name$, moles)
	30 for i = 1 to count
	40   PRINT pad(name$(i),20), moles(i)/t
	50 next i
-end
END

/n

  • PhreeqcStudy: “study20 - Isotope Distributionb_1”

Db used: “PhreeqcImported_1” database

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
SOLUTION 1
	pH	5  	charge
	pe      10
	C	2	CO2(g)  -1.0	
	[13C]	-25	# permil
	[14C]	100	# pmc
	[18O]	-5	# permil
END
USE solution 1
USE solid_solution 1
USE reaction 1
SAVE solution 1
END
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END
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END

/n

  • PhreeqcStudy: “study20 - Isotope Distributionb_2”

Db used: “PhreeqcImported_1” database

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
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

/n

Plots

This project contains 3 Plots.

  • Plot 1: “Oxygen-18”

Oxygen_minus_18.svg

  • Plot 2: “Carbon-13”

Carbon_minus_13.svg

  • Plot 3: “Carbon-14”

Carbon_minus_14.svg