KINETIC REACTIONS

[onat.yakisik]

Hello,

I would like to simulate a model in batch reactions in times of 2,4,6,8,10, and 12 days of reactions and with temperature interval of 75 to 200 degrees in 40 bar. I want to see a temperature curve for each Kinetic reaction in the simulation, for this I made  'KINETICS 1-6' and 'Temperature 75 200 in 6', but the simulation only takes the values ​​75-100-125-150-175-200 for 1 Kinetic reaction. I want to ask if it is possible to create multiple Kinetic reactions and to simulate it with different temperature values.
Thank you for any help in advance

Code: [Select]

DATABASE C:\phreeqc\database\core10.dat
RATES
Forsterite
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=8.38E+04
12 E1=67206
13 n1=0.470
20 rem neutral solution parameters
21 a2=1.58E+03
22 E2=79000
30 rem base solution parameters
31 a3=1.00E-07
32 E3=56637
33 n2=-0.600
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("forsterite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2         #base rate expression
90 Rate=(Rate1+Rate2 + Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

Fayalite
# from Palandri and Kharaka 2004
# experimental condition range T=8-25C, pH=1.3-11

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=5.48E+11
12 E1=94400
13 n1=0
20 rem neutral solution parameters
21 a2=5.48E+02
22 E2=94400
30 rem base solution parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("Fayalite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

Diopside
# from Palandri and Kharaka 2004
# experimental condition range T=8-90C, pH=1-6

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=3.00E+10
12 E1=96100
13 n1=0.710
20 rem neutral solution parameters
21 a2=1.00E-04
22 E2=40600
30 rem base solution parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("diopside")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

enstatite
# from Palandri and Kharaka 2004
# experimental condition range T=8-72C, pH=1-12

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=1.00E+05
12 E1=80000
13 n1=0.600
20 rem neutral solution parameters
21 a2=2.00E+01
22 E2=80000
30 rem base solution parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("enstatite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

Anorthite
# from Palandri and Kharaka 2004
# experimental condition range T=25-95C, pH=2-10.2

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=2.58E-01
12 E1=16601
13 n1=1.411
20 rem neutral solution parameters
21 a2=1.00E-06
22 E2=17821
30 rem base solution parameters
31 a3=1.00E-22
32 E3=18150
33 n2=-1.767
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("anorthite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end


magnesite
# from Palandri and Kharaka 2004
# experimental condition range T=25C, pH=0.2-12
# calcite activation energy is assumed
# near equilibrium parameters p=4.0 and q=1.0

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=1.39E-4
12 E1=14400
13 n1=1.000
20 rem neutral solution parameters
21 a2=5.99E-6
22 E2=23500
30 rem CO2 denpendence parameters
31 a3=6.03E+05
32 E3=62800
33 n2=1.000
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("magnesite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*SR("CO2(g)")^n2    #CO2 rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end


hematite
# from Palandri and Kharaka 2004
# experimental condition range T=25-50C, pH=0-5

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=161.6
12 E1=66200
13 n1=01
20 rem neutral solution parameters
21 a2=9.96E-4
22 E2=66210
30 rem basic dependence parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("hematite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

SOLUTION 1 #define reaction Solution in ambient environment
water 2
pH 6
temp 25
pressure 1
units mol/L

Na 0.5
Cl 0.5
SAVE SOLUTION 1
USER_PUNCH
-headings
-start

end

KINETICS 1-6 # I wanted to create 5 different Kinetic reaction but in output there are only 1
Forsterite
       -formula Mg2SiO4 1.0
     
       -m 2e-1
       -M0 2e-1 # moles of solid per kg of water
       -parms 3 0.1 # total surface area per kg of water (m2/kgw) and the scaling factor
Diopside
       -formula CaMgSi2O6 1.0
       -m 2.757e-1
       -M0 2.757e-1  # moles of solid per kg of water
        -parms 3 0.1 # total surface area per kg of water (m2/kgw) and the scaling factor
Anorthite
       -formula CaAl2(SiO4)2 1.0
       -m 4.4743e-1
       -M0 4.4743e-1 # moles of solid per kg of water
       -parms 3 0.1 # total surface area per kg of water (m2/kgw) and the scaling factor

-steps 12 day in 6 steps   # define time steps
# -step_divide 100
-cvode true
-bad_step_max 100

INCREMENTAL_REACTIONS true
REACTION_TEMPERATURE 1 #define reaction temperature, in Kinetic reactions are taken from these temperature interval
75 200 in 6
REACTION_PRESSURE 1 #define reaction pressure
40

USE SOLUTION 1
USE REACTION_TEMPERATURE 1
USE REACTION_PRESSURE 1


USER_GRAPH 1
-chart_title "Forsterite Dissolution"
-headings    temperature
-axis_titles Day "mol"
-connect true
-initial_solutions false
-start
10 graph_x total_time
20 graph_y KIN_DELTA("Forsterite")
-end

USER_GRAPH 2
-chart_title "Diopside Dissolution"
-headings temperature
-axis_titles Day "mol"
-connect False
-initial_solutions false
-start
10 graph_x total_time
20 graph_y KIN_DELTA("Diopside")
-end

USER_GRAPH 3
-chart_title "Anorthite Dissolution"
-axis_titles Day "mol"
-connect False
-initial_solutions false
-start
10 graph_x total_time
20 graph_y KIN_DELTA("Anorthite")
-end
END

[dlparkhurst]

The way you have defined your script, the temperature increments with each kinetic time step. I think to get what you want, you will need to set up a simulation for each temperature that runs over the kinetic time steps. I have edited your file for one of the graphs for two temperatures. You can modify it to include the other graphs and the additional temperatures.

Code: [Select]

#DATABASE C:\phreeqc\database\core10.dat
RATES
Forsterite
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=8.38E+04
12 E1=67206
13 n1=0.470
20 rem neutral solution parameters
21 a2=1.58E+03
22 E2=79000
30 rem base solution parameters
31 a3=1.00E-07
32 E3=56637
33 n2=-0.600
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("forsterite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2         #base rate expression
90 Rate=(Rate1+Rate2 + Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

Fayalite
# from Palandri and Kharaka 2004
# experimental condition range T=8-25C, pH=1.3-11

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=5.48E+11
12 E1=94400
13 n1=0
20 rem neutral solution parameters
21 a2=5.48E+02
22 E2=94400
30 rem base solution parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("Fayalite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

Diopside
# from Palandri and Kharaka 2004
# experimental condition range T=8-90C, pH=1-6

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=3.00E+10
12 E1=96100
13 n1=0.710
20 rem neutral solution parameters
21 a2=1.00E-04
22 E2=40600
30 rem base solution parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("diopside")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

enstatite
# from Palandri and Kharaka 2004
# experimental condition range T=8-72C, pH=1-12

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=1.00E+05
12 E1=80000
13 n1=0.600
20 rem neutral solution parameters
21 a2=2.00E+01
22 E2=80000
30 rem base solution parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("enstatite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

Anorthite
# from Palandri and Kharaka 2004
# experimental condition range T=25-95C, pH=2-10.2

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=2.58E-01
12 E1=16601
13 n1=1.411
20 rem neutral solution parameters
21 a2=1.00E-06
22 E2=17821
30 rem base solution parameters
31 a3=1.00E-22
32 E3=18150
33 n2=-1.767
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("anorthite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end


magnesite
# from Palandri and Kharaka 2004
# experimental condition range T=25C, pH=0.2-12
# calcite activation energy is assumed
# near equilibrium parameters p=4.0 and q=1.0

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=1.39E-4
12 E1=14400
13 n1=1.000
20 rem neutral solution parameters
21 a2=5.99E-6
22 E2=23500
30 rem CO2 denpendence parameters
31 a3=6.03E+05
32 E3=62800
33 n2=1.000
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("magnesite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*SR("CO2(g)")^n2    #CO2 rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end


hematite
# from Palandri and Kharaka 2004
# experimental condition range T=25-50C, pH=0-5

-start
1 rem unit should be mol,kgw-1 and second-1
2 rem parm(1) is surface area in the unit of m2/kgw
3 rem calculation of surface area can be found in the note
4 rem M is current moles of minerals. M0 is the initial moles of minerals
5 rem parm(2) is a correction factor
10 rem acid solution parameters
11 a1=161.6
12 E1=66200
13 n1=01
20 rem neutral solution parameters
21 a2=9.96E-4
22 E2=66210
30 rem basic dependence parameters
31 a3=0
32 E3=0
33 n2=0
36 rem rate=0 if no minerals and undersaturated
40 SR_mineral=SR("hematite")
41 if (M<0) then goto 200
42 if (M=0 and SR_mineral<1) then goto 200
43 if (M0<=0) then SA=PARM(1) else SA=PARM(1)*(M/M0)^0.67
50 if (SA<=0) then SA=1
60 R=8.31451
75 Rate1=a1*EXP(-E1/R/TK)*ACT("H+")^n1  #acid rate expression
80 Rate2=a2*EXP(-E2/R/TK)               #neutral rate expression
85 Rate3=a3*EXP(-E3/R/TK)*ACT("H+")^n2    #base rate expression
90 Rate=(Rate1+Rate2+Rate3)*(1-Sr_mineral)*SA*parm(2)
100 moles= rate*Time
200 save moles
-end

SOLUTION 1 #define reaction Solution in ambient environment
water 2
pH 6
temp 25
pressure 1
units mol/L

Na 0.5
Cl 0.5
SAVE SOLUTION 1
USER_PUNCH
-headings
-start

END

KINETICS 1-6 # I wanted to create 5 different Kinetic reaction but in output there are only 1
Forsterite
       -formula Mg2SiO4 1.0
     
       -m 2e-1
       -M0 2e-1 # moles of solid per kg of water
       -parms 3 0.1 # total surface area per kg of water (m2/kgw) and the scaling factor
Diopside
       -formula CaMgSi2O6 1.0
       -m 2.757e-1
       -M0 2.757e-1  # moles of solid per kg of water
        -parms 3 0.1 # total surface area per kg of water (m2/kgw) and the scaling factor
Anorthite
       -formula CaAl2(SiO4)2 1.0
       -m 4.4743e-1
       -M0 4.4743e-1 # moles of solid per kg of water
       -parms 3 0.1 # total surface area per kg of water (m2/kgw) and the scaling factor

-steps 12 day in 6 steps   # define time steps
# -step_divide 100
-cvode true
-bad_step_max 100

INCREMENTAL_REACTIONS true
END
#REACTION_TEMPERATURE 1 #define reaction temperature, in Kinetic reactions are taken from these temperature interval
#75 200 in 6
REACTION_PRESSURE 1 #define reaction pressure
40
END

USER_GRAPH 1
    -headings               temperature Fosterite_75
    -axis_titles            "Day" "mol" ""
    -chart_title            "Forsterite Dissolution"
    -initial_solutions      false
    -connect_simulations    false
    -plot_concentration_vs  x
  -start
10 graph_x total_time
20 graph_y KIN_DELTA("Forsterite")
  -end
    -active                 true

USE SOLUTION 1
REACTION_TEMPERATURE 1
75
USE REACTION_PRESSURE 1
USE kinetics 1
END

USER_GRAPH 1
    -headings               temperature Fosterite_100
USE SOLUTION 1
REACTION_TEMPERATURE 1
100
USE REACTION_PRESSURE 1
USE kinetics 1
END

[onat.yakisik]

Thanks a lot for very quick reply and code is working well. I just have a last question. While i can see NaCl, and CaCl2 in the speciation, i cannot see speciation of MgCl2. There is only speciation of MgCl+. What would be the reason ?

[dlparkhurst]

For your system, there are only two aqueous species for Mg in the database core10.dat: Mg+2 and MgCl+.

Different databases have different sets of species. You may want to compare results with other databases.