Software Release Notice Acquired Software

Performed by: Computer information systems ad mi n ist rator

1. Software Name: Software Version: Geochemist’s Workbench [ $r&olh/~h> &A, a 6.0

Date:

2. Software Function: Tool for manipulating chemical reactions, calculating stability diagrams and the equilibrium states of natural waters, tracing reaction processes, modeling reactive transport, and plotting the results of these calculations.

3. Summary of Actions: D New Software X Update to Existing Software tl Software Retirement

4. Software Installation

Software User: Lynn Sabido, James Myers, F. Paul Bertetti, G o Pabalan

4a. Computer Platform(s): PC/Pentium level processor 4b. Operating System(s):Windows XP (can run on older versions-but not supported) 4c. Programming Language(s): C++

Date: 6/26/06

4d. Installation Testing: N/A 9.h Passed

Description of Testing Performed: There are no set examples for an installation test, administrator properly installs program

Performed by: Computer inform tion systems administrator Testing Performed On: tLd9 -3,cR-

~

Date: Verified by: clz 7/2+

4e. Archive Copy: X Enclosed D Not Available, Why:

Remarks:

5. Software Assessment

Validation Status: D Full Validation X Limited Validation Date of Validation: 0 Not Validated, Explain: Validation is up for approval

Remarks: Software change report done rather than a full validation.

n 6. Approval

7. QA Verification

SRN Number: 3?

Remarks:

TOP-6-1 (6/2005)

SOFTWARE CHANGE REPORT (SCR)

CNWRA Form TOP-5 (0512000)

3. Project No: 1. SCR No. (Software Developer Assigns):

G W P , 6.a J&:

2. Software Title and Version: Geochemist's Workbench 6.0

4. Affected Software Module(s), Description of Problem(s): New Software version: Updated from version Geochemist's Workbench 5.0 to version 6.0.

5. Change Requested by:

Date: Nh/lk 6. Change Authorized by (Software Developer):

Date: N k

7. Description of Change(s) or Problem Resolution (If changes not implemented, please justify):

There are no significant changes between GWB Standard v5.0 and GWB Standard v6.0. All versions - Essentials, Standard, and Professional -- include the ability to automatically process multiple samples from a spreadsheet or text file.

All of the changes in version 6.0 were for the most part to the Professional version, which has not been validated at this time.

8. Implemented by: Lynn Sabido Date: 6/26/06

9. Description of Acceptance Tests:

Regression testing was completed by running Validation tests from the last Validation (Geochemist's Workbench v. 5.0) using Geochemist's Workbench v. 6.0. The Result files were compared for discrepancies. Files with no unexplainable discrepancies are considered successful tests. The comparison files for old and new results are contained in the attached cd.

There were no discrepancies in the validation test files.

10. Tested by: Lynn Sabido Date: 6/26/06

RXN TEST 1 INPUT # Rxn script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify react Analcime activity H20 = ? activity Na+ = ? activity AI+++ = ? activity Si02(aq) = ? activity H+ = ? long

RXN TEST 2 INPUT # Rxn script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify react Analcime activity H20 = ? activity Na+ = ? activity AI+++ = ? activity Si02(aq) = ? activity Ht = ? long

RXN TEST 3 INPUT # Rxn script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify react Pyrite swap HS- for S04-- activity H20 = ? activity Fe++ = ? activity HS- = ? activity H+ = ? activity 02(aq) = ?

ACT2a TEST INPUT # Act2 script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify diagram U++++ on 02 (aq) vs pH log activity main = -10 x-axis from 0 to 14 increment 1 y-axis from -90 to 0 increment 5

ACT2b TEST INPUT # Act2 script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify swap 02(g) for 02(aq) diagram U++++ on 02(g) vs pH log activity main = -10 x-axis from 0 to 14 increment 1 y-axis from -90 to 0 increment 5

ACT2c TEST INPUT # Act2 script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify swap e- for 02(aq) diagram U++++ on Eh vs pH log activity main = -10 x-axis from 0 to 14 increment 1 y-axis from -.75 to 1.25 increment .25

ACT2d TEST INPUT # Act2 script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify swap Fe+++/Fe++ for 02(aq) diagram U++++ on Fe+++/Fe++ vs pH log activity main = -10 x-axis from 0 to 14 increment 1 y-axis from -25 to 5 increment 2.5

TACT1 TEST INPUT # Tact script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify diagram HP04-- vs pH log activity main = -3 x-axis from 0 to 14 increment 1 y-axis from 0 to 300 increment 25

TACT2 TEST INPUT # Tact script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify diagram Si02 (aq) vs Si02 (as) x-axis from -5 to -1 increment .25 y-axis from 0 to 300 increment 25

REACT1 TEST INPUT # React script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify temperature = 25 swap C02 (9) for H+ swap 02(g) for 02(aq) 1 kg H20 -3.5 log fugacity CO2(g) .2 fugacity 02 (9) balance on C1- 19350 mg/kg C1- 411 mg/kg Ca++ 1290 mg/kg Mg++ 10760 mg/kg Na+ 399 mg/kg K+ 2710 mg/kg S04-- 142 mg/kg HC03- 6 mg/kg Si02(aq) TDS = 35080

printout species = long

REACT2 TEST INPUT # React script, saved Thu Jun 22 2006 by lsabido data = "c:\program files\gwb\gtdata\thermo.dat" verify time start = 0 days, end = 5 days temperature = 100 1 kg H20 1 umol Si02 (as) kinetic Quartz 5000 gram kinetic Quartz rate-con = 2e-15 surface = 1000

Geochemist's Workbench version 6.0 Validation Comparison of Outputs Between Version 5.0 and Version 6.0

Rxn Test 1 Output 5.0:

Analcime + 4 H+ = 3 H20 + Na+ + AI+++ + 2 Si02(aq)

Rxn Test 1 Output 6.0:

Analcime + 4 H+ = 3 H20 + Na+ + AI+++ + 2 Si02(aq)

Rxn Test 2 Output 5.0:

Analcime + 4 H+ = 3 H20 + Na+ + Al+++ + 2 Si02(aq)

Log K's: 0 ° C : 8.6163 150°C: 2.8879 25 "C: 7.2800 200 "C: 1.8680 60°C: 5.6735 250°C: 0.9663 100 "C: 4.2314 300 "C: -0.1538

Polynomial fit: log K = 8.618 - .05728 x T + .0001423 x TA2 - 4.187e-8 x TA3 - 4.027e-10 x TA4

Equilibrium equation: log K = 3 x log a[H20] + log a[Na+] + log a[Al+++]

+ 2 x log a[Si02(aq)] - 4 x log a[H+]

Rxn Test 2 Output 6.0:

Analcime + 4 H+ = 3 H20 + Na+ + Al+++ + 2 Si02(aq)

Log K's: 0 ° C : 8.6163 150°C: 2.8879 25 "C: 7.2800 200°C: 1.8680 60°C: 5.6735 2SO'C: 0.9663 100 "C: 4.2314 300 "C: -0.1538

Polynomial fit: log K = 8.618 - .OS728 x T + .0001423 x TA2 - 4.187e-8 x TA3 - 4.027e-10 x TA4

Equilibrium equation: log K = 3 x log a[H20] + log a[Na+] + log a[Al+++]

+ 2 x log a[Si02(aq)] - 4 x log a[H+]

Rxn Test 3 Output 5.0:

Pyrite + H 2 0 =Fe++ + 2 H S - + .502(aq)

Rxn Test 3 Output 6.0:

Pyrite + H 2 0 =Fe++ +2HS- + .502(aq)

ACT A-D Output 5.0:

i"

Figure 3-2. Uranium Speciation Oiagrains Calculated Using the Act2 Program. Assuming a Total Uranruni Activity of $0 *'

4 6 8 1 0 12 1 2 -90' " " " " " " "

0

...........

i 1

i

a

Tact Test-1 output 5.0:

Tact Test-1 output 6.0:

Tact Test-2 output 5.0:

Tact Test-2 output 6.0:

Results of React test case 1.

Talc

Chrysotile

Sepioli te

Anthophyllite

Dolomite

Dolomi te-ord

Magnesite

Calcite

I Log Activity Coefficients (a) of the most Abundant Species in Seawater I

6.68 6.68

4.72 4.72

3.93 3.93

3.48 3.48

3.46 3.46

3.46 3.46

1.02 1.02

0.81 0.81

I Species I Log a* GWB Version 5.0 I Log a* GWB Version 6.0

I Cl- I -0.4619 I -0.4619

I Na+ I -0.4958 I -0.4958

I Mg++ I - 1.9009 I - 1.9009

I S04-- I -2.5657 I -2.5657

I K+ I -2.1881 I -2.1881

I MgCI+ I -2.2 125 I -2.2 125

I NaS04- I -2.3676 I -2.3676

I Ca++ I -2.8334 I -2.8334

I MgS04 I -2.2391 I -2.2391

I CaCI+ I -2.5953 I -2.5953

I Saturation Indices for Various Minerals in Seawater I I Mineral I SI (log Q/K) Version 5.0 I SI (log Q/K) Version 6.0

I Antigori te I 44.16 I 44.16

I Tremolite I 7.73 I 7.73

React Test case 2 React Test 2 version 5.0

React calculated a total loss of 7.985e-4 moles of quartz in five days.

React Test 2 version 6.0

Version 6.0 also calculated a total loss of 7.985e-4 moles of quartz in five days.