Eh-pH-Diagram with specE8

[emanuel]

Hi and thanks at first.

I'm new in gwb and I want to plot a eh-ph diagram from a sample.

From the labor I have a table with ultimate analysis by ug/l. So I'd run specE8 for get the log activethy and put this manualy in act2.

But the problem is that same elements are in more then in 1 species.

how can I bether make a eh-ph diagram from ultimate analysis values

[emanuel]

I found a way.

- at first I put the date from the analyse in to the gss

- then I calculated the activetys for eath speties directly in gss

- I maked two setups for act2

- the first I only use the activetys from the free species

- in the second I make a summation from all activetys that contained the interesting ellements

(for example I found Al+++ and Al(OH)4- so I used the activetiy from free Al+++ plus the

activety from Al(OH)4- for the activety of Al+++ in act2

My question is, what is the correct way?

 

Thanks for answers and sorry for my bat english

[Tom Meuzelaar]

Hi Emanuel:

 

There really is no way to make an activity diagram for an entire chemical component or bulk component analysis (which you refer to as 'ultimate analysis'). An activity diagram is a species predominance diagram, meaning that you can diagram an individual aqueous species, but not he bulk component. In the case bulk component speciation results in most of the mass being concentrated in one aqueous species, the activity of that diagram will somewhat reflect the 'bulk component activity diagram'.

 

Another way to think of this is that you can project the chemical analysis for a sample onto an activity diagram, but you cannot diagram the sample itself!

 

I hope that helps,

 

Tom Meuzelaar

RockWare, Inc.

[emanuel]

Hi Tom,

 

thanks for the answer at first. But i doesn't understand the part with the mosaic diagram. I'll give you an example what I mean.

 

1.)

I have the chemical analysis.

Sample ID Tropfstein Loesung

pH 2.58 2.58

Eh mV 852 728

Temperature C 15 15

Na molal 0.01945 0.01945

Mg molal 752.1E-6 752.1E-6

Al molal 0.002368 0.002368

Si as

SiO2(aq)molal 0.001144 0.001144

K molal 0.001219 0.001219

Ca molal 0.004193 0.004193

Mn molal 178.9E-6 178.9E-6

Fe molal 0.006705 0.006705

U as UO2++ molal 287E-6 287E-6

Zn molal 270.6E-6 270.6E-6

Cl molal 0.0012 0.0012

SO4-- molal 0.02517 0.02517

 

2.)

this data I putted in to specE8 with the follow inputfile

 

temperature = 15

H2O = 1 free kg

Na+ = .01945 molal

Mg++ = .0007521 molal

Al+++ = .002368 molal

SiO2(aq) = .001144 molal

K+ = .001219 molal

Ca++ = .004193 molal

Mn++ = .0001789 molal

Zn++ = .0002706 molal

Cl- = .0012 molal

SO4-- = .02517 molal

swap UO2++ for U++++

UO2++ = .000287 molal

pH = 2.58

swap e- for O2(aq)

Eh(mV) = 728

swap Fe+++ for Fe++

Fe+++ = .006705 molal

 

3.) I get the follow file

Aqueous species molality mg/kg sol'n act. coef. log act.

---------------------------------------------------------------------------

Na+ 0.01895 434.0 0.8150 -1.8113

SO4-- 0.01297 1241. 0.4358 -2.2476

FeSO4+ 0.005016 759.1 0.8150 -2.3885

H+ 0.003077 3.090 0.8547 -2.5800

Ca++ 0.002729 109.0 0.4761 -2.8863

CaSO4 0.001454 197.2 1.0000 -2.8373

HSO4- 0.001343 129.9 0.8150 -2.9607

Cl- 0.001186 41.88 0.8043 -3.0205

K+ 0.001174 45.72 0.8043 -3.0250

AlSO4+ 0.001139 139.7 0.8150 -3.0322

SiO2(aq) 0.001128 67.53 1.0150 -2.9411

Al+++ 0.0007560 20.32 0.2358 -3.7490

Mg++ 0.0005145 12.46 0.5113 -3.5799

NaSO4- 0.0005014 59.47 0.8150 -3.3887

Fe(SO4)2- 0.0004790 118.3 0.8150 -3.4085

Al(SO4)2- 0.0004718 103.0 0.8150 -3.4151

Fe++ 0.0004249 23.64 0.4761 -3.6941

Fe+++ 0.0003308 18.40 0.2358 -4.1079

MgSO4 0.0002371 28.43 1.0000 -3.6251

FeOH++ 0.0002250 16.33 0.4566 -3.9882

FeSO4 0.0001810 27.38 1.0000 -3.7424

Zn++ 0.0001790 11.66 0.4761 -4.0695

Mn++ 0.0001246 6.818 0.4761 -4.2269

UO2SO4 0.0001245 45.41 1.0000 -3.9048

UO2++ 0.0001129 30.38 0.4566 -4.2877

ZnSO4 9.143e-005 14.70 1.0000 -4.0389

MnSO4 5.428e-005 8.165 1.0000 -4.2654

UO2(SO4)2-- 4.926e-005 22.68 0.4358 -4.6682

KSO4- 4.518e-005 6.083 0.8150 -4.4339

FeH3SiO4++ 1.568e-005 2.357 0.4566 -5.1452

Fe(OH)2+ 1.067e-005 0.9554 0.8150 -5.0606

CaCl+ 9.476e-006 0.7131 0.8150 -5.1122

FeHSO4++ 9.219e-006 1.404 0.4566 -5.3757

Fe2(OH)2++++ 4.622e-006 0.6709 0.0948 -6.3584

FeCl++ 3.122e-006 0.2840 0.4566 -5.8459

AlOH++ 8.826e-007 0.03868 0.4566 -6.3946

MgCl+ 5.087e-007 0.03029 0.8150 -6.3824

FeCl+ 3.719e-007 0.03382 0.8150 -6.5185

NaCl 2.953e-007 0.01719 1.0000 -6.5297

ZnCl+ 1.799e-007 0.01807 0.8150 -6.8338

UO2SiO(OH)3+ 1.120e-007 0.04072 0.8150 -7.0398

UO2OH+ 1.053e-007 0.03012 0.8150 -7.0663

Fe3(OH)4(5+) 1.002e-007 0.02353 0.0251 -8.5987

UO2Cl+ 9.715e-008 0.02957 0.8150 -7.1014

MnCl+ 4.401e-008 0.003963 0.8150 -7.4453

KCl 2.005e-008 0.001489 1.0000 -7.6978

FeCl2+ 7.479e-009 0.0009444 0.8150 -8.2150

H2SO4 1.796e-009 0.0001755 1.0000 -8.7456

(UO2)2(OH)2++ 9.388e-010 0.0005369 0.4566 -9.3678

Fe(OH)3 8.774e-010 9.342e-005 1.0000 -9.0568

Al(OH)2+ 7.347e-010 4.465e-005 0.8150 -9.2227

Al2(OH)2++++ 3.233e-010 2.834e-005 0.0948 -10.5136

ZnCl2 2.062e-010 2.799e-005 1.0000 -9.6858

FeCl2 1.537e-010 1.940e-005 1.0000 -9.8134

MnCl2 9.660e-011 1.211e-005 1.0000 -10.0150

H3SiO4- 6.032e-011 5.716e-006 0.8150 -10.3084

NaH3SiO4 1.103e-011 1.298e-006 1.0000 -10.9573

FeOH+ 3.517e-012 2.553e-007 0.8150 -11.5426

OH- 2.133e-012 3.614e-008 0.8098 -11.7626

CaH3SiO4+ 2.015e-012 2.714e-007 0.8150 -11.7845

MgH3SiO4+ 7.183e-013 8.545e-008 0.8150 -12.2326

HCl 5.832e-013 2.118e-008 1.0000 -12.2342

FeCl3 4.985e-013 8.055e-008 1.0000 -12.3024

MnOH+ 3.273e-013 2.346e-008 0.8150 -12.5740

ZnCl3- 1.846e-013 3.159e-008 0.8150 -12.8225

Al(OH)3 1.221e-013 9.491e-009 1.0000 -12.9132

MgOH+ 7.842e-014 3.227e-009 0.8150 -13.1945

CaOH+ 5.052e-014 2.873e-009 0.8150 -13.3854

MnCl3- 3.056e-014 4.911e-009 0.8150 -13.6037

NaOH 1.671e-014 6.660e-010 1.0000 -13.7769

(UO2)3(OH)4++ 8.278e-015 7.242e-009 0.4566 -14.4225

UO2+ 6.571e-015 1.768e-009 0.8150 -14.2712

Al3(OH)4(5+) 1.987e-015 2.949e-010 0.0251 -16.3015

KOH 4.915e-016 2.747e-011 1.0000 -15.3085

Mn2OH+++ 1.694e-016 2.141e-011 0.2200 -16.4288

ZnCl4-- 1.400e-016 2.891e-011 0.4358 -16.2144

Fe(OH)4- 6.684e-017 8.249e-012 0.8150 -16.2638

(UO2)3(OH)5+ 4.285e-017 3.821e-011 0.8150 -16.4569

Al(OH)4- 2.228e-017 2.109e-012 0.8150 -16.7410

FeCl4- 5.723e-018 1.127e-012 0.8150 -17.3312

Mg2OH+++ 2.159e-018 1.411e-013 0.2200 -18.3233

MgH2SiO4 4.587e-019 5.411e-014 1.0000 -18.3385

CaH2SiO4 1.911e-019 2.555e-014 1.0000 -18.7186

Mg(H3SiO4)2 1.445e-019 3.087e-014 1.0000 -18.8402

Ca(H3SiO4)2 8.437e-020 1.936e-014 1.0000 -19.0738

H6(H2SiO4)4-- 2.099e-020 7.996e-015 0.4358 -20.0388

Fe(OH)2 2.041e-021 1.827e-016 1.0000 -20.6901

H2SiO4-- 1.702e-021 1.595e-016 0.4358 -21.1298

(UO2)4(OH)7+ 1.257e-021 1.502e-015 0.8150 -20.9895

Mn(OH)2 5.456e-022 4.835e-017 1.0000 -21.2631

(UO2)3(OH)7- 5.513e-025 5.103e-019 0.8150 -24.3475

Mn2(OH)3+ 3.018e-025 4.838e-020 0.8150 -24.6091

U(SO4)2 7.712e-026 3.305e-020 1.0000 -25.1128

USO4++ 1.917e-027 6.381e-022 0.4566 -27.0577

U(OH)2++ 3.826e-028 1.037e-022 0.4566 -27.7577

O2(aq) 1.999e-028 6.374e-024 1.0150 -27.6926

U(OH)3+ 1.421e-028 4.093e-023 0.8150 -27.9362

UOH+++ 1.205e-028 3.062e-023 0.2200 -28.5766

U(OH)4 8.853e-030 2.699e-024 1.0000 -29.0529

U++++ 6.580e-030 1.560e-024 0.0948 -30.2050

Mn(OH)3- 2.442e-031 2.578e-026 0.8150 -30.7011

Fe(OH)3- 6.669e-032 7.100e-027 0.8150 -31.2648

UCl+++ 3.295e-032 8.976e-027 0.2200 -32.1398

H2(aq) 1.122e-034 2.254e-031 1.0150 -33.9435

U(OH)5- 2.665e-035 8.578e-030 0.8150 -34.6631

H4(H2SiO4)4---- 1.870e-036 7.086e-031 0.0357 -37.1762

Mn(OH)4-- 1.451e-042 1.778e-037 0.4358 -42.1989

UCl4 5.515e-043 2.087e-037 1.0000 -42.2584

Mg4(OH)4++++ 1.876e-045 3.088e-040 0.0948 -45.7500

U+++ 1.306e-052 3.097e-047 0.2200 -52.5417

MnO4- 8.214e-053 9.733e-048 0.8150 -52.1743

MnO4-- 2.494e-055 2.956e-050 0.4358 -54.9637

Al13O4(OH)24(7+) 4.583e-073 3.757e-067 0.0007 -75.4761

ClO4- 3.614e-075 3.580e-070 0.8098 -74.5337

H2S(aq) 3.830e-089 1.300e-084 1.0000 -88.4169

HS- 1.058e-093 3.487e-089 0.8098 -93.0670

S-- 4.388e-105 1.401e-100 0.4566 -104.6982

U6(OH)15(9+) 4.277e-155 7.172e-149 0.0000 -159.5560

S2-- 7.324e-167 4.679e-162 0.4358 -166.4959

S3-- 3.605e-229 3.454e-224 0.4358 -228.8038

S4-- 5.905e-289 7.545e-284 0.4358 -288.5894

S6-- 0.0000 0.0000 0.4358 -300.0000

S5-- 0.0000 0.0000 0.4358 -300.0000

 

4.)

now I'll make a mosaicdiagram with act2 because I want to know what will happend with the Uranium and with the iron if I change the pH and the eH. So if I gif act2 the Na as the free Na+, the SO4-- as free SO4--, the Fe as FeSO4+ and so on. But the problem is, on other eh or pH conditions the hole setup will be change. what is with the Fe in Fe(SO4)2- and so on?

maby it is the total wrong way what I go and shud make a modell where I can say activety = concentration.

 

thanks for Yor help

Emanuel

[Tom Meuzelaar]

4.)

now I'll make a mosaicdiagram with act2 because I want to know what will happend with the Uranium and with the iron if I change the pH and the eH. So if I gif act2 the Na as the free Na+, the SO4-- as free SO4--, the Fe as FeSO4+ and so on. But the problem is, on other eh or pH conditions the hole setup will be change. what is with the Fe in Fe(SO4)2- and so on?

maby it is the total wrong way what I go and shud make a modell where I can say activety = concentration.

 

thanks for Yor help

Emanuel

 

Hi Emanuel:

 

To look at the behavior of various Fe and SO4-- species under a range of pH and Eh conditions, you'll want to construct activity diagrams for the individual species.

 

In general, however, remain aware of the fact that activity diagrams are projections of multi-component chemical space onto 2D (for the most part) systems. To look at the range of behaviors of multi-components systems under variable conditions, I recommend that you create a series of reaction path models (sliding Eh, sliding pH).

 

I hope that helps,

 

Tom