Sam
-
Posts
9 -
Joined
-
Last visited
Posts posted by Sam
-
-
I am trying to get react to generate a speciation diagram for Al+++,Al3((OH)4)5+,Al2((OH)2)4+,AlOH2+,Al((OH)2)1+,Al(OH)3,Al(OH)4- .In the command pane I put the following:
0.01 molal Na+
0.01 molal Cl-
10 mmolal Al(OH)4-
...Error Al(OH)4- needs to be swapped in to the basis
when I go to the basis pane to add Al(OH)4- or any other Al species or try to swap it I do not find it in the Aqueous list.So I have only Al+++, H+ ,Cl- and H2O in the basis.
continuing with the commands:
pH = 2
slide pH to 8
precip = off
go
Then I get the following message:N-R did not comverge after 400 its,maximum residual = 4.52 e+120,Xi=0.3400...--Didn't wake up,abandoning path.Please help.
-
I need to generate a speciation diagrams for Al+++ ,Ca++,Mg++ ,Fe+++ and Fe++ as a function of pH. To see how speciation diagrams are generated in React tried the example on pages 214 and 215 of the text: Geochemical and Biogeochemical Reaction Modeling , 2nd edition , by Graig M. Bethke typing in the folowing commands as in the book:
decouple UO2++
10 mmolal Na+
10 mmolal Cl-
1 mmolal UO2++
swap H3PO4 for HPO4--
1 mmolal H3PO4
pH = 2
slide pH = 10
precip = off
go
The program ends successfully but when I ask it to plot the results I do not get the diagram which is Figure 14.12 on page page 215 of the text.Instead React gives me a diagram that has on the vertical axis labelled "components in fluid (moles)" and a horizontal axis labeled "Rxn progress" the plotted results are completely differrent ,of course ,from that shown in figure 14.12 in the text. Please help,as I am already behind schedule on generating these speciation diagrams.
-
I need to generate a speciation diagrams for Al+++ ,Ca++,Mg++ ,Fe+++ and Fe++ as a function of pH. To see how speciation diagrams are generated in React I tried the example on pages 214 and 215 of the text: Geochemical and Biogeochemical Reaction Modeling , 2nd edition , by Graig M. Bethke typing in the folowing commands as in the book:
decouple UO2++
10 mmolal Na+
10 mmolal Cl-
1 mmolal UO2++
swap H3PO4 for HPO4--
1 mmolal H3PO4
pH = 2
slide pH = 10
precip = off
go
The program ends successfully but when I ask it to plot the results I do not get the diagram which is Figure 14.12 on page page 215 of the text.Instead React gives me a diagram (generated by Gtplot) that has the vertical axis labelled "components in fluid (moles)" and a horizontal axis labeled "Rxn progress" the plotted results are completely differrent ,of course ,from that shown in figure 14.12 in the text. Please help,as I am already behind schedule on generating these speciation diagrams.
-
I need to generate a speciation diagram today for sorption onto hydrous ferric oxide. I started with the example on page 210 in the textbook "Geochemical and Biogeochemical Reaction Modeling" by Graig Bethke 2nd Edition- I typed in the short sorption example from the book exactly as on the page and was surprised to get the following error . --Error:Don't know to set charge balance Species C1-- is not in the basis. What is species C1 ? I need to generate a speciation diagram for the system above but also including Al,Ca and Mg before close of business today I need help
example on page 210: surface_data =FeOH+.dat
sorbate include
decouple Fe+++
suppress Hematite,Goethite
swap Fe(OH)3(ppd) for Fe+++
1 free gram Fe(OH)3(ppd)
-
I need to generate a speciation diagram today for sorption onto hydrous ferric oxide. I started with the example on page 210 in the textbook "Geochemical and Biogeochemical Reaction Modeling" by Graig Bethke 2nd Edition- I typed in the short sorption example from the book exactly as on the page and was surprised to get the following error . --Error:Don't know to set charge balance Species C1-- is not in the basis. What is species C1 ? I need to generate a speciation diagram for the system above but also including Al,Ca and Mg before close of business today I need help.
-
Hi Brian,
I modified thermo.dat data set by adding two basis species ,CuS and H2S(g), to the list of basis species making sure I followed the same format and changed the number of basis species and Act2 still said the dataset was bad. I need to generate Eh-pH plots for the system Cu-Fe-S-Hcl-H2O at 25 deg C.If I use the thermo.dat data set as the default dataset(no modification) the Eh-pH plot that results only uses one mineral , chalcopyrite, in computing the Eh-pH plot- that is what Act2 says when you click on the Results pane after the plot is done.Is there a way to modify the thermo.dat dataset to be able to generate these Eh-pH plots for the Cu-Fe-S-HCl-H2O system ?
Sam
-
Hi Sam,
You should double check the modifications you've made, ensuring they follow the pattern of other datasets and the format detailed in the Appendix to the GWB Reference Manual. An error might be something as simple as not enough numbers after a decimal point. If you post your thermo dataset I can take a look at it.
If you can't get your own dataset going right away, you might use one of the defaults like thermo.dat or thermo.com.v8.r6+. You can always use the "alter" and "suppress" commands to suit your needs.
Hope this helps,
Brian Farrell
Aqueous Solutions LLC
-
I am new to GWB.I am trying to use Act2 to draw an Eh-pH diagram at 25 deg C for the system Cu-Fe-H2S-HCl-H2O.I modified a Thermodat set to use for the plot.First Act2 said it could not find the data set. Now when I launch Act2 I get an error message as follows:"Warning :database C:\Program Files\Gwb\Gdata\Cu_Fe_S_HCl_H2O_Eh-pH.dat doesn't match debye-huckel model" when I click on the OK button it gives another error: "Exit Act2 stop:bad thermo database Act2 ending" and it does not allow Act2 to be launched anymore.I do not understand these errors or how to fix them- please I need help to produce these Eh-pH plots today- please help.
React abandoning effort
in The Geochemist's Workbench
Posted
I am trying to get react to generate a speciation diagram for Al+++,Al3((OH)4)5+,Al2((OH)2)4+,AlOH2+,Al((OH)2)1+,Al(OH)3,Al(OH)4- .In the command pane I put the following:
0.01 molal Na+
0.01 molal Cl-
10 mmolal Al(OH)4-
...Error Al(OH)4- needs to be swapped in to the basis
when I go to the basis pane to add Al(OH)4- or any other Al species or try to swap it I do not find it in the Aqueous list.So I have only Al+++, H+ ,Cl- and H2O in the basis.
continuing with the commands:
pH = 2
slide pH to 8
precip = off
go
Then I get the following message:N-R did not comverge after 400 its,maximum residual = 4.52 e+120,Xi=0.3400...--Didn't wake up,abandoning path.Please help.