Author Topic: Transport in columns with no initial solution (Read 6597 times)

rfembilejr · « **on:** December 20, 2016, 05:01:09 AM »

Hi,

This is probably very basic but I am just confused on how to go about TRANSPORT and make sure that I am actually doing it correct. I plan to model solute transport in a kinetic test column containing massive sulfide mine tailings. My input solution is distilled water and a leachate is collected every week. I was able to successfully run inverse models for these columns but I don't this the data from that is useful for TRANSPORT.

So in this case, my Solution 0 is the distilled water, however, I do not have Solution info (Solution 1-20) for those in the cells (ie. i assign 20 cells) since the tailings material in the columns basically remain dry/unsaturated after rinsing with DI water (the columns are open to the air (on top) with an outlet to collect the leachate). Is this possible to model using TRANSPORT? Can I use the leachate chemistry for my Solution 1-20 ?

I have seen examples where the rainwater is the infilling solution (Solution 0) and pure water (ie. distilled water) is the Solution present in the cells (ie. Solution 1-20). Can I use the same concept for my columns as well as when applying this to actual field settings?

Thank you and I'd appreciate any response.

Cheers,
Rodrigo

dlparkhurst · « **Reply #1 on:** December 20, 2016, 03:38:52 PM »

A solution is required for each cell at the beginning of a time step. I think you will be OK to simply put pure water in your cells to start; you needn't consider the results before one pore volume has passed through the column.

rfembilejr · « **Reply #2 on:** December 20, 2016, 05:13:40 PM »

Thank you David. So basically, I will have both pure water as the infilling solution and the solution for each cell?
I figure the minerals I will assign in the EQUILIBRIUM PHASES block will get some reaction going, and eventually get some plots for the elements/metals involved.

Caroline · « **Reply #3 on:** December 28, 2016, 04:18:17 PM »

Hello everyone,

I think I have the same issue, which is maybe very basic. I would like to model the leaching with distilled water of a halite, carbonate and pyrite bearing material.
In my code, the Solution 0 is distilled water, but what about the Solution 1-Ncell ?
Will I have a reaction between the solution 1-Ncell and my equilibrium_phase before the transport phases ?

Thank you a lot.

Caroline

dlparkhurst · « **Reply #4 on:** December 28, 2016, 05:09:03 PM »

Yes, you will have reactions as soon as transport begins. You could minimize the effect by using a small amount of water initially in the column (cells 1-n).

SOLUTION 1-10
-water 1e-4

This will limit the amount of reaction that can occur. The column will fill with SOLUTION 0, which should have a liter (kilogram) of water.

rfembilejr · « **Reply #5 on:** December 28, 2016, 08:05:28 PM »

Hi,

So I have made up both pure water for Solution 0 and Solution 1-30. I made 4 plots just to check each output. However, I cannot project plots correctly.
How is it that the x-axis doesn't show the actual length of the column (ie. 30cm) or actual time (7 days). If I do it (as in plot 4) the data points are just on the 30th point. Also, I cannot simulate the desired 7 days (604800 sec); it returns an error. Is there a better way to do this?

Would using the leachate chemistry for the 30th solution be acceptable? I am assuming that,although the column will be pretty much dry the whole week, there will be residual solution on it. The data I will be using is from almost 2 years of kinetic testing. Is there a way on how to incorporate this information in a TRANSPORT problem?

Any comment will be highly appreciated.

Below is the sample code:

SOLUTION 0 Pure water
temp 20
pH 7.0
pe 4
redox pe
units mg/l
density 1
Alkalinity 3.0 as HCO3      #check this
Ca 0.001
Cl 0.001
Cu(2) 0.002
Fe(2) 0.001
Mg 0.001
Mn(2) 0.001
N(3) 0.001
Na 0.001
S(6) 0.001
Si 0.001
-water 1 # kg

EQUILIBRIUM_PHASES 0
CO2(g) -3.5 10
O2(g) -0.699 10

SOLUTION 1-30 Rana (column)
temp 20
pH 7.0
pe 4
redox pe
units mg/l
density 1
Alkalinity 3.0 as HCO3
Ca 0.001
Cl 0.001
Cu(2) 0.001
Fe(2) 0.001
Mg 0.001
Mn(2) 0.001
N(3) 0.001
Na 0.001
S(6) 0.001
Si 0.001
-water 1 # kg

PHASES
Pyrrhotite
Fe0.87S = +0.870Fe+2   -1.000H+   + 1.00HS-   -0.260e-
   log_k    -5.59
   delta_h   2.45
END

EQUILIBRIUM_PHASES 1-30
Forsterite 0 6.6 #Based on actual value
Fe(OH)3(a)   0 10
Pyrrhotite 0 10
Chalcopyrite    0 10
CO2(g)       0 10
Millerite    0 10
Gypsum     0 10
Quartz     0 10
Diopside     0 10
Tenorite    0 10
CO2(g) -3.5 10
O2(g) -0.699 10

END

EXCHANGE 1
X 0.0015
CaX2 Gypsum equilibrium_phase 0.001
MgX2 Forsterite equilibrium_phase 0.001
FeX2 Fe(OH)3(a) equilibrium_phase 0.001
-equilibrate with solution 1
-pitzer_exchange_gammas false
END

TRANSPORT
-cells 30
-shifts 60
-time_step 30 # days
-lengths 0.01      # assume column length is 1 ft (0.3048 m)
-dispersivities 30*0.01
-correct_disp true
-print_cells 30
-punch_cells 30

KINETICS 1-30 # just added this
Pyrite
-formula FeS2 1.0
-m0 1.06
-m 1.06
-parms 1.98 0.67 0.5 -0.11

RATES #Rate equation from Williamson and Rimstidt (1994)
Pyrite
-start
1 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0)
2 rem parm(3) = exp for O2 parm(4) = exp for H+
10 if (m <= 0) then goto 200
20 if (si("Pyrite") >= 0) then goto 200
30 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
40 moles = 10^rate * time
50 if (moles > m) then moles = m
60 if (moles >= (mol("O2")/3.5)) then moles = mol("O2")/3.5
200 save moles
-end

SELECTED_OUTPUT 1
-file C:\Users\RodrigoJr\Desktop\Desktop 14Aug\PhD Project\PHREEQC Codes\RANA Experiments\TRANSPORT\Rana_test_this is it.xls
-reset true
-totals S(6) Mg Fe Ca Alkalinity
-equilibrium_phases Anhydrite Fe(OH)3(a) Forsterite Gypsum
-saturation_indices Anhydrite Forsterite Gypsum Fe(OH)3(a)

USER_GRAPH 1
-headings Forsterite Fe(OH)3(a) Diopside Millerite Gypsum Pyrrhotite pH
-axis_titles "Distance (m)" \
            "SI" "pH"
-chart_title "SI of minerals/complex"
-initial_solutions false
-connect_simulations true
-plot_concentration_vs time
-start
10 graph_x total_time
20 graph_y si("Forsterite")
30 graph_y si("Fe(OH)3(a)")
40 graph_y si("Diopside")
50 graph_y si("Millerite")
60 graph_y si("Gypsum")
70 graph_y si("Pyrrhotite")
70 graph_sy tot("H+")
-end
   -active true

USER_GRAPH 2
#-detach
-headings Mg Fe Ca Ni Cu SO4
-axis_titles "Distance (cm??)" "Concentration" "[mg/L]" #Max distance should be about 300 cm (column height)
-chart_title "Species Concentration vs distance"
-axis_scale x_axis     0 100 5 2.5
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
-start
10 graph_x total_distance
20 graph_y tot("Mg")
30 graph_y tot("Fe")
40 graph_y tot("Ca")
50 graph_y tot("Ni")
60 graph_y tot("Cu")
70 graph_y tot("S(6)")
-end
-active true

USER_GRAPH 3
#-detach
-headings Mg Fe Ca Ni Cu SO4
-axis_titles "Time (sec??)" "Concentration" "[mg/L]"
-chart_title "Species Concentratin vs time"
-axis_scale x_axis     0 100 5 2.5
-initial_solutions false
-connect_simulations true
-plot_concentration_vs t
-start
10 graph_x total_distance
20 graph_y tot("Mg")
30 graph_y tot("Fe")
40 graph_y tot("Ca")
50 graph_y tot("Ni")
60 graph_y tot("Cu")
70 graph_y tot("S(6)")

-end
-active true

USER_GRAPH 4
#-detach
-headings Mg Fe Ca Ni Cu SO4
-axis_titles "Distance (cm)" "Concentration [mg/L]" "pH"
-chart_title "Species Concentratin vs distance"
-axis_scale x_axis     0 30 5 2.5
-initial_solutions false
-connect_simulations true
-plot_concentration_vs distance
-start
10 graph_x dist*100
20 graph_y TOT("Fe"), TOT("Ca"), TOT("S(6)")
30 graph_sy TOT("H+")

-end
-active true

END

dlparkhurst · « **Reply #6 on:** December 28, 2016, 08:55:59 PM »

This runs the transport simulation for 30 seconds:
TRANSPORT
-time_step 30 # days

This runs the transport simulation for 30 days:
TRANSPORT
-time_step 30 days

This plots time in seconds:
USER_GRAPH 1
10 graph_x total_time

This plots time in days:
10 graph_x total_time/(3600*24)

total_distance is not a Basic function in PHREEQC, so it is a Basic variable that is initialized to zero. You are then plotting everything at a distance of zero for USER_GRAPH 2 and 3.

DIST is a Basic function that returns the distance of the center of the cell from the column inlet, in meters. However, in TRANSPORT you have -punch_cells set to 30, so only the last cell is plotted in USER_GRAPH 4.

If you set -punch_cells to 1-30, then all cells will be plotted in all of the USER_GRAPHS. If you want only cell 30 in graphs 1-3 and all cells in graph 4, then you need to add some logic like this for graphs 1

5 if cell_no < 30 then goto 1000

and perhaps this for graph 2-4

5 if total_time < 60 * 30 * 24 * 3600 then goto 1000

rfembilejr · « **Reply #7 on:** December 30, 2016, 06:34:08 AM »

Thank you David. It is much clearer now.
However, I was trying to set punch_cells 1-30 in the TRANSPORT to be able to see a plot for all the cells (1-30) but I got an error.
Also what should be the value for the BASIC 1000? I used REM end in this case.

dlparkhurst · « **Reply #8 on:** December 30, 2016, 05:36:25 PM »

It could be

1000 REM

or

1000 END

I can't tell you anything about the error.

rfembilejr · « **Reply #9 on:** December 30, 2016, 07:33:10 PM »

Sorry about the error. It simply says:
_____________________________________________________________________
Transport step 1.

Transport step 1. Mixrun 1.

Transport step 1. Mixrun 2.

Transport step 1. Mixrun 3.

Transport step 1. Mixrun 4.

Transport step 1. Mixrun 5.

Transport step 1. Mixrun 6.

Transport step 1. Mixrun 7.

Transport step 1. Mixrun 8.

Transport step 1. Mixrun 9.

Transport step 1. Mixrun 10.

ERROR: Syntax_error : missing =
ERROR: in BASIC line
5 if cell_no < 30 then go to 1000
ERROR: Fatal Basic error in USER_GRAPH.
-------------------------------
End of Run after 0.628 Seconds.
-------------------------------

___________________________________________________________________

Here is my code for just two graphs. I can't seem to find out which is causing the problem.
I may have introduced more errors along the way. My bad.
All blocks prior to TRANSPORT are all the same.

_____________________________________________________________________________

TRANSPORT 1-30
-cells 30
-shifts 60
-time_step 7 days
-lengths 0.01      # assume column length is 1 ft (0.3048 m)
-dispersivities 0.01
-correct_disp true
-punch_frequency     1
-punch_cells 1-30
-print     30
-print_frequency 30

SELECTED_OUTPUT 1
-file C:\Users\RodrigoJr\Desktop\Desktop 14Aug\PhD Project\PHREEQC Codes\RANA Experiments\TRANSPORT\Rana_test_two plots.xls
-reset true
-totals S(6) Mg Fe Ca Alkalinity Ni
-equilibrium_phases Anhydrite Fe(OH)3(a) Forsterite Gypsum Millerite Pyrrhotite
-saturation_indices Anhydrite Forsterite Gypsum Fe(OH)3(a) Millerite Pyrrhotite

USER_GRAPH 1
-headings Forsterite Fe(OH)3(a) Diopside Millerite Gypsum Pyrrhotite
-axis_titles "Distance (cm)" "SI"
-chart_title "SI of minerals/complex"
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
-start
5 if cell_no < 30 then go to 1000
10 graph_x total_time/(3600*24)
20 graph_y si("Forsterite")
30 graph_y si("Fe(OH)3(a)")
40 graph_y si("Diopside")
50 graph_y si("Millerite")
60 graph_y si("Gypsum")
70 graph_y si("Pyrrhotite")
1000 REM
-end
   -active true

USER_GRAPH 2
-headings Mg Fe Ca Ni Cu SO4
-axis_titles "Time (sec)" "Concentration" "[mg/L]" #Max distance should be about 300 cm (column height)
-chart_title "Species Concentration vs Time"
-axis_scale x_axis     0 100 5 2.5
-initial_solutions false
-connect_simulations true
-plot_concentration_vs time
-start
5 if total_time < 60*6*24*3600 then go to 1000
10 graph_y tot("Mg")
20 graph_y tot("Fe")
30 graph_y tot("Ca")
40 graph_y tot("Ni")
50 graph_y tot("Cu")
60 graph_y tot("S(6)")
1000 REM
-end
-active true

END

dlparkhurst · « **Reply #10 on:** December 30, 2016, 07:41:56 PM »

It says the error is in line 5 and it is. Check the goto syntax.

rfembilejr · « **Reply #11 on:** January 02, 2017, 09:36:46 AM »

Thanks! It was a syntax error.
Quick question on the plots. For example (see attached), when I plotted the values in excel I got a different plot from the one in phreeqc (Step 20). In the legend, the sequence should be S(6), Mg, Fe, Ca, Alk, Ni but somehow, the first one (S(6)) is always missing. There should also be more than two plots above zero as seen on excel but phreeqc only plots two and they're not even the same. Why is that? Is the plot generated by phreeqc USER_GRAPH only for the Step 30?

Below is the code used to generate the phreeqc plot:
--------------------------------------------------------------
SOLUTION 0 Pure water
temp 20
pH 7.0
pe 4
redox pe
units mg/l
density 1
Alkalinity 3.0 as HCO3      #check this
Ca 0.001
Cl 0.001
Cu(2) 0.002
Fe(2) 0.001
Mg 0.001
Mn(2) 0.001
Na 0.001
S(6) 0.001
-water 1 # kg

EQUILIBRIUM_PHASES 1-30
CO2(g) -3.5 10
O2(g) -0.699 10

SOLUTION 1-30 Rana (column)
temp 20
pH 5.44
pe 4
redox pe
units mg/l
density 1
Alkalinity 0.0414 as HCO3
Ca 93.882
Cl 40
Cu(2) 0.1798
Fe(2) 0.0172
Mg 1729
Mn(2) 0.001
Na 43.719
S(6) 6602
-water 1 # kg

PHASES
Pyrrhotite
Fe0.87S = +0.870Fe+2   -1.000H+   + 1.00HS-   -0.260e-
   log_k    -5.59
   delta_h   2.45
END

EQUILIBRIUM_PHASES 1-30
Forsterite 0 6.6
Fe(OH)3(a)   0 10
Pyrrhotite 0 10
Chalcopyrite    0 10
CO2(g)       0 10
Millerite    0 10
Gypsum     0 10
Quartz     0 10
Diopside     0 10
Tenorite    0 10
CO2(g) -3.5 10
O2(g) -0.699 10
END

TRANSPORT
-cells 30
-shifts 30
-time_step 604800 # seconds = 7 days
-lengths 30*0.1
-dispersivities 30*0.1
-correct_disp true
-punch_cells 30

SELECTED_OUTPUT 1
-file C:\Users\RodrigoJr\Desktop\Desktop 14Aug\PhD Project\PHREEQC Codes\RANA Experiments\TRANSPORT\Rana_test_two plots.xls
-reset true
-totals S(6) Mg Fe Ca Alkalinity Ni
-equilibrium_phases Anhydrite Fe(OH)3(a) Forsterite Gypsum Millerite Pyrrhotite
-saturation_indices Anhydrite Forsterite Gypsum Fe(OH)3(a) Millerite Pyrrhotite

USER_GRAPH 1
-headings S(6) Mg Fe Ca Alk Ni
-axis_titles "Distance (cm)" "Concentration (mg/L)"
-chart_title "Concentration in column"
-initial_solutions false
-connect_simulations true
-plot_concentration_vs x
-start
#5 if total_time < 60*7*24*3600 then goto 1000
5 if cell_no < 30 then goto 1000
10 graph_x total_time/(3600*24*7)
#10 graph_x dist
20 graph_y tot("S(6)")
30 graph_y tot("Mg")
40 graph_y tot("Fe")
50 graph_y tot("Ca")
60 graph_y tot("Fe")
70 graph_y tot("Ca")
1000 REM
-end
   -active true

END

dlparkhurst · « **Reply #12 on:** January 03, 2017, 12:30:11 AM »

Look at the second example in the USER_GRAPH documentation to figure out the missing heading.

Are you plotting versus distance or versus time? Your USER_GRAPH is vs time (in weeks). I am sure the plot contains the data you specified.

rfembilejr · « **Reply #13 on:** January 03, 2017, 08:40:19 AM »

I want to plot both, but in this case I am trying to plot concentration vs distance.
Thanks.

dlparkhurst · « **Reply #14 on:** January 03, 2017, 04:42:52 PM »

Make use of the output file to identify the results in your plot.

rfembilejr · « **Reply #15 on:** January 03, 2017, 04:45:51 PM »

Yeah, I am comparing the plot with those from the output file. Although there are still some that I could not understand, I will get into it
hopefully soon.
Thanks a lot for you help!

rfembilejr · « **Reply #16 on:** January 03, 2017, 05:05:27 PM »

On another note, I am also working on an inverse model where I need pentlandite but it is not in any database so I must add it via PHASES. Any suggestion on the chemical reaction?

dlparkhurst · « **Reply #17 on:** January 03, 2017, 06:17:04 PM »

Just write a balanced dissociation reaction to any species that are in the database. Log K can be zero.

rfembilejr · « **Reply #18 on:** January 03, 2017, 10:32:59 PM »

Hi David,

I know I should probably start a new thread with this question but I figure it will be easier here.

With pyrrhotite in phreeqc, what is the best one to use? since it is typically not available in any database.
I saw Tom's note (Pyrrhotite data, April 28, 2014, 09:43:35 AM) on this which is below:

Pyrrhotite
Fe0.87S = +0.870Fe+2 -1.000H+ +1.000HS- -0.260e-
log_k -5.59 #
delta_h 2.45 kJ/mol

Is this safe to use for a column experiment containing tailings with pyrrhotite on it?
Thanks.

rfembilejr · « **Reply #19 on:** January 15, 2017, 03:10:39 AM »

Hi,

I finally found what is going on with the graphs. It looks like the items that appear on the plot are only those that can be plotted and not if they have zero values (see image 1). The legend just puts all the items you specified in the USER_GRAPH block even if they have zero values on the SELECTED_OUTPUT. However, I don't understand why Alkalinity is not plotting similar to the one I plotted in excel (see image 2A and 2B).

Also, plotting the trend for example, cell 30's concentration vs distance (column depth) produces a weird plot. Data points are only for the dist_x of 2.95 if I use punch_cells 30. If I use punch_cells 1-30, I get a plot that resembles "hysteresis" where data points loop back (image 3). Is there a way to plot just one point for each cell (from 1 to 30) similar to the plot of concentration vs time?

Below is my code. It would be highly appreciated if someone can please check the KINETICS and RATES blocks. The rates equation is very simple; is this valid? I was using the same surface area (assuming they have been crushed to same grain size) from BET measurement for all the minerals present in the column. The mass of each mineral was based on XRD data. The moles value was from the stable trend of moles of that mineral observed from inverse modelling. TRANSPORT is modeled for 7 days using a column of 30 cells. I would like to generate a plot showing what is happening on each cell (distance) instead of the "looping" plot (image 3). For the KINETICS, the initial (m0) and current moles (m) were calculated from the mass percentage of that mineral in the column, similar to that obtained from XRD.

-------------------------------------------------------------------------------
TITLE Transport for RA-01

SOLUTION 0 Pure water
temp 20
pH 7.0
pe 4
redox pe
units mg/l
density 1
Alkalinity 3.0 as HCO3      #check this
Ca 0.001
Cl 0.001
Cu(2) 0.002
Fe 0.001
Mg 0.001
Na 0.001
S(6) 0.001
-water 1 # kg

EQUILIBRIUM_PHASES 1-30
CO2(g) -3.5 10
O2(g) -0.699 10

SOLUTION 1-30 Rana (column)
temp 20
pH 5.29
pe 4.32
redox pe
units mg/l
density 1
Alkalinity 0.0828 as HCO3
Ca 415.80
Cl 40
Cu(2) 0.026230
Fe 0.0110
Mg 731.97
Na 57.464
S(6) 4510.68
-water 1 # kg

PHASES
Pyrrhotite
FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS-
log_k -3.7193

Forsterite
   Mg1.65Fe0.344Ni0.006SiO4 + 4H+ = H4SiO4 + 1.65Mg+2 + 0.344Fe+2 + 0.006Ni+2 #Balanced by averaging Olivines and manipulating :)
log_k 0

#Clinoenstatite
#Tremolite

END

EQUILIBRIUM_PHASES 1-30
CO2(g)       0 10
Quartz     0 10
Tenorite    0 0
CO2(g) -3.5 10
O2(g) -0.699 10

END

#Rates and Kinetics here

KINETICS 1-30
Forsterite                 #47% of 2 kg
-formula Mg1.65Fe0.344Ni0.006SiO4 1.0
-m0 6.195
-m 6.195

Clinoenstatite               # about 36% of 2kg
-formula MgSiO3 1.0
-m0 4.744
-m 4.744

Tremolite                  # about 15% of 2 kg
-formula   Ca2Mg5Si8O22(OH)2 1.0
-m0 1.977
-m 1.977

Pyrrhotite                  # about 2% of 2 kg
-formula FeS 1.0
-m0 0.0114
-m 0.0114

Pyrite                     # about 2% of 2 kg
-formula FeS2 1.0
-m0 0.0114
-m 0.0114

RATES 1-30                   #mol/m2/s

Forsterite                  #initial moles from average of the plot
-start
10 SA = 12.08 #m2/g
20 mass = 940 #grams
30 moles = 0.0001            #initial moles from average of the plot from inverse modelling
40 rate = moles/(SA*mass*604800)      # rate for 7 days
100 save moles
-end

Pyrrhotite
-start
10 SA = 12.08 #m2/g
20 mass = 40 #grams
30 moles = 0.0001            #initial moles from average of the plot from inverse modelling
40 rate = moles/(SA*mass*604800)      # rate for 7 days
100 save moles
-end

Pyrite
-start
10 SA = 12.08 #m2/g
20 mass = 10 #grams, adjusted from 20g
30 moles = 0.0001            #initial moles from average of the plot from inverse modelling
40 rate = moles/(SA*mass*604800)      # rate for 7 days
100 save moles
-end

Clinoenstatite               # no moles observed in model
-start
10 SA = 12.08 #m2/g
20 mass = 710 #grams, adjusted from 720 g
30 moles = 0.0001            #initial moles from average of the plot from inverse modelling
40 rate = moles/(SA * mass*604800)   # rate for 7 days
100 save moles
-end

Tremolite                  # no moles observed in model
-start
10 SA = 12.08 #m2/g
20 mass = 300 #grams
30 moles = 0.000001            #initial moles from average of the plot from inverse modelling
40 rate = moles/(SA*mass*604800)      # rate for 7 days
100 save moles
-end

END

TRANSPORT
-cells 30         #shifts/cells = pore volume
-shifts 30
-time_step 20160       # 604800/30 cells_Time equivalent to 7 days divided by 30 cells
-lengths 0.1
-dispersivities 0.1
-correct_disp true
-punch_cells 1-30      #This can be changed to just 30
#-punch_frequency     1
#-warnings         true

SELECTED_OUTPUT 1
-file C:\Users\RodrigoJr\Desktop\Desktop 14Aug\PhD Project\PHREEQC Codes\RANA Experiments\TRANSPORT Codes\RA-01\RA-01.xls
-reset true
-totals S(6) Mg Fe Ca Alkalinity Ni
-saturation_indices Forsterite Pyrrhotite Gypsum Fe(OH)3(a)
-kinetic_reactants Forsterite Pyrite Pyrrhotite Tremolite
Clinoenstatite

USER_GRAPH 1
-headings Concentration Alkalinity S(6) Mg Fe Ca Ni pH
-axis_titles "Time" "Concentration (mols)" "pH"
-chart_title "Concentration vs Time"
-initial_solutions true
#axis_scale y_axis -0.05 0.09           #concentration
#-axis_scale x_axis     0 30 5 1    #cell number
#axis_scale sy_axis -2 9 #pH scale
-connect_simulations true
-plot_concentration_vs t
-start

5 if cell_no < 30 then goto 1000
10 GRAPH_X total_time
20 GRAPH_Y TOT("Alkalinity")
30 GRAPH_Y TOT("S(6)")
40 GRAPH_Y TOT("Mg")
50 GRAPH_Y TOT("Fe")
60 GRAPH_Y TOT("Ca")
70 GRAPH_Y TOT("Ni")
80 GRAPH_SY -LA("H+")
1000 REM end
-end

USER_GRAPH 2
-headings hey Forsterite Ferrihydrite pH
-axis_titles "Time" "log Saturation Index" "pH"
-chart_title "logSI vs Time"
-initial_solutions false
#-axis_scale y_axis     0 0.2
-connect_simulations true
-plot_concentration_vs t
-start
5 if cell_no < 30 then goto 1000
#X = 30*(0.5 + step_no) / cell_no
10 GRAPH_x total_time
20 GRAPH_Y log10(SI("Forsterite"))
#30 GRAPH_Y log10(SI("Pyrrhotite"))
#40 GRAPH_Y log10(SI("Gypsum"))
30 GRAPH_Y log10(SI("Fe(OH)3(a)"))
40 GRAPH_SY -LA("H+")
1000 REM end
-end
-active true

USER_GRAPH 3
-headings Concentration S(6) Mg pH
-axis_titles "Distance (cm)" "Concentration (mg/L)" "pH"
-chart_title "Concentration vs Distance"
-initial_solutions false
-axis_scale y_axis     0 0.2
-connect_simulations true
-plot_concentration_vs x
-start
#5 if total_time < 60 * 30 * 24 * 3600 then goto 1000
#5 if cell_no < 30 then goto 1000
#X = 30*(0.5 + step_no) / cell_no
#5 if cell_no < 30 then goto 1000
10 GRAPH_X DIST
20 GRAPH_Y TOT("S(6)") TOT("Mg")
30 GRAPH_SY -LA("H+")
#1000 REM end
-end
   -active true

END

rfembilejr · « **Reply #20 on:** January 15, 2017, 03:13:05 AM »

Here are the other plots.

rfembilejr · « **Reply #21 on:** January 15, 2017, 03:14:07 AM »

The last plots