QA: QA

USERS MANUAL (UM) for

TOUGHREACT Version 2.2

SAN: LBNL-1999-141 Document Identifier: 10154-UM-2.2-01

STN: 10154-2.2-00 SMN: 10154-MED-2.2-00

Prepared by Date t'/ 2 /ON. Spyc er Software Developer

"U No Comment Verified by:t . c- a0c•3• S. Mukhopadhyay Technical Reviewer

• ..•ate • 'S"t

Reviewed by: k MrA--7 'w I N. Adti -Gleason Management Reviewer

Approved by: £ -,,, r G. S. Bodvarsson P/oject Manager

)ate

Dianne P. ITSMA

10154-UM-2.2-01, Revision 01I PRELIMINARY DRAFT INFORMATION ONLY

Page j f1

CHANGE HISTORY

10154-UM-2.2-01, Revision 01

Revision Effective Number Date Description of Change

00 03/12/00 Initial issue of CP 1 documents prior to ITSMA review. 01 05/1/00 Initial issue of CPl documents following ITSMA review. The changes

were the correction to the "QA" designator, addition of this Change Histo , and the resulting change in page numbers.

Page 2 of 18

1.0 OVERVIEW OF SOFTWARE USERS MANUAL 1.1 Purpose and Scope of TOUGHREACT V2.2

The purpose of TOUGHREACT V2.2 is calculate coupled thermal-hydrological and chemical processes for kinetic or equilibrium mineral-water reactions and equilibrium gas-water reactions. The scope is defined by the work done for the AMR "Drift Scale Coupled Processes (DST and THC Seepage) Models " CRWMS M&O 2000, N0120/U01 10.

1.2 Requirements of the RD and Relevant Elements of the DD This Users Manual (UM) 10154-UM-2.2-01 is a new version that is an enhancement of the capabilities of the qualified code TOUGHREACT V2.1. This revision has 10 testable requirements as listed in the Software Activity Plan (SAP), 10154-SAP-2.2-01, Section 1. Some specific references are given below under the headings that fulfill the requirements for the UM.

2.0 USE OF SOFTWARE 2.1 Description of User Interaction For a description of software usage, see Spycher et al. (1999) with changes pertaining to V2.2 provided in Appendix A.

2.2 Constraints or Special Instructions to the Users None.

2.3 Input and Output Options For the new input and output options, see Spycher et al. (1999) with changes pertaining to V2.2 provided in Appendix A.

2.3 Description of Required Training Must be familiar with TOUGH2 codes and numerical simulation of reactive transport in porous media. There are no specific training requirements.

3.0 DATA FILES 3.1 Input and Output Data There are no new data files for input in version 2.2. Version 2.2 has a new output file TEC_GAS.DAT that includes the printout of gas data. Most of these data were already included in file TECMIN.DAT in previous versions of this software; see Appendix A.

3.2 Defaults There are no new defaults in version 2.2.

3.3 File Formats Changes in file formats and contents since V2.2 are described in Appendix A.

10154-UM-2.2-01, Revision 01 Page 3 of 18

4.0 ALLOWABLE AND TOLERABLE RANGES FOR INPUT/OUTPUT 4.1 Descriptions and Ranges The new parameter for the Active Fracture Concept (AFC), gamma (y), ranges between 0 and 1.0, see Wu et al. (1999).

5.0 ANTICIPATED ERRORS AND USER RESPONSES There are no new error messages produced by the code in version 2.2.

6.0 HARDWARE AND SOFTWARE ENVIRONMENT There is no change from the previous version. TOUGHREACT V2.2 has been tested on the following platforms:

Platform Operating System Compiler

SUN UItrasparc systems with Solaris SUNOS 5.5.1 SUN f77 (optimization: -03) single or multiple processors Incorrect results are likely if a

more aggressive optimization is attempted.

DEC Alpha DEC-UNIX DEC F77 with following options: -04 -warn noalignments -fpe4 -check overflow -assume backslash -check no power -check underftow

The hardware system needs to be, at a minimum, a 200 MHz CPU with 64 MB RAM.

There are no external software systems or database managers associated with this software other than the operating system and the compiler.

7.0 SAMPLE PROBLEMS Sample test cases for this version are included in Appendix B.

8.0 INSTALLATION PROCEDURES For instructions for installation, follow steps in the Installation Test Plan (ITP), Section 2.5.

9.0 TEST(s) TO CONFIRM CORRECT INSTALLATION 9.1 Installation Tests For installation tests, the sample problems and input files are described in Appendix B. Because of their large size, output files are provided in electronic formats with the distribution files, in folder names listed in Appendix B, Section B.3.

10154-UM-2.2-01, Revision 01 Page 4 of 18

References: Spycher, N., Sonnenthal, E., Ahlers, R., and Xu, T., TOUGHREACT V2.1 Software

Qualification, 1999. MOL.20000216.0113 Wu, Y.S., Haukwa, C., and Mukhopadyay S., TOUGH2 V1.4 and T2R3D V1.4I

Verification and Validation Report and User's Manual, Rev 00, 1999. MOL 20000216.0111

10154-UM-2.2-01, Revision 01 Page 5 of 18

Appendix A - TOUGHREACT V2.2: Input/Output Changes from V2.1

A description of TOUGHREACT V2.1 input and output files and formats is provided in the qualification manual for this software (Spycher et al. 1999, Section 6). Only changes from V2.1 are described here.

FORTRAN format notations are used to describe fixed formats (A for strings, I for integers, F for reals, X for spaces, etc.). Free formats are described using a modified FORTRAN notation, with format letters specified without a length. Free formats for arrays may be preceeded by a variable (e.g. ntmp*F) which indicates the maximum dimension of the array. These dimensions are generally defined in the PARAMETER.INC source file. Character strings in free format must be enclosed in single-quotes. As a reminder, free format string variables below are listed with names between quotes.

A.1 FLOW.INP input file This file is in standard TOUGH2 input format (Pruess 1991) and is consistent with EOS3 V1.4 input formats (Wu et al. 1996 and 1999), except for different assigned ISOT values, as noted below.

The following new flag values have been implemented in the ROCKS input block:

ICP = 10 Flag for capillary pressure function (see TOUGH2 user's guide): same function as with ICP = 7 (van Genuchten model), but the capillary pressure is linearly interpolated at liquid saturations below Sresidual +

(Sresidual xfactor), using the slope of the capillary pressure-saturation curve at that point. Sresidual is entered as CP(2) (as in V2. 1) and factor is entered as CP(4) (in place of Pmax in use if ICP = 7).

CP(6) Active-fracture model parameter y as defined in equation A-4 (only effective if ICP = 7 or ICP = 10). Leave blank or zero to disable the active-fracture model, and specify this parameter only for fracture rock types.

The following new flag values have been implemented in the CONNE input block:

ISOT = -10 Enables the active-fracture model (in conjunction with non-zero CP(6) values) for the specified connection. Set ISOT = -10 only for fracturematrix connections.

ISOT = -15 Enables downstream weighting of permeabilities at the specified connection (Note!!!: the same option in EOS3 V1.4 is enabled with ISOT = -2)

The following new flag values have been implemented in the PARAM input block:

10154-UM-2.2-01, Revision 01 Page 6 of 18

MOP(21) = 5 New solver (for flow computations): conjugate gradient stabilized (preconditioned) with LU factorization.

A new flag (ktab) has been added to the first record of the GENER input block to implement time-varying thermal conductivities:

I 1st record of GENER block (A3,12,A3,I2,415,5X,A4,AI,3El0.4,12): EL, NE, SL, NS, NSEQ, NADD, NADS, LTAB, TYPE, ITAB, GX, EX, HG, ktab

EL, NE, SL, NS, NSEQ, NADD, NADS, LTAB, TYPE, ITAB, GX, EX, and HG are as previously defined for V2.1 (see TOUGH2 users' guide, Pruess 1991).

ktab If non-zero or non-blank, ktab enables input of thermal conductivity factors into the GENER block. With this option, LTAB must be blank or zero and TYPE must be set to "HEAT". ktab must be set equal to the number of time-variable conductivity factors that need to be input. Time values in the GENER block are then input as standard TOUGH2 generation times (FI(L), L = 1, ktab), and corresponding thermal conductivity factors are input as standard TOUGH2 generation rates (F2(L), L = 1, ktab). With this option, the thermal conductivity (input in the ROCKS block) is multiplied by the factors F2 at corresponding times Fl.

A.2 SOLUTE.INP input file Input formats are the same as for V2. 1, but a record was added to the file. This file is therefore not backward compatible with V2.1 without some minor editing.

Records I to 10 are the same as in V2. 1. A new record was then inserted as follows:

0 1l th record (A20,A60): OUTGAS, TITLE OUTGAS is the name of the file for output of gas plot data (TEC_GAS.DAT) and TITLE is any title or desirable information.

Next records are the same as in V2.1 (but offset by one record) until record 18 (corresponding to record 17 in V2.1), where a new flag (MINFLAG) is added:

18th record (715): NWTI, NWNOD, NWCOM, NWMIN, IWCOMT, MINFLAG

NWTI, NWNOD, NWCOM, NWMIN, IWCOMT are as previously defined for V2.1. MINFLAG is a new flag to indicate output units for gas and mineral amounts: MINFLAG = 0 or blank, no change from V2.1 (output in bars for gases and moles/m 3 mdium for minerals); MINFLAG = 1, gas and mineral amounts are output in volume fractions (of the medium).

A new solver is available by setting ISOLVC, in the third record of this file, as follows:

10154-UM-2.2-01, Revision 01 Page 7 of 18

ISOLVC = 5 New solver (for transport computations): conjugate gradient stabilized (preconditionned) with inprilete LU factorization.

A new option for gas diffusion coefficients is enabled by setting DIFUNG, in the 13th record of this file, as follows:

DFFUNG = -1.0 Enables calculation of the gas diffusion coefficients as a function of temperature and pressure using Equation A- 1.

DFFUNG > 0 In this case DFFUNG is the gas diffusion coefficient (not multiplied by tortuosity, as was the case in V2. 1).

A.3 CHEMICAL.INP input file Input formats are the same as for V2. 1, but a few flags were added to the file. This file is therefore not backward compatible with V2.1 without some minor editing.

All record formats and variables are the same as in V2. 1, except for the mineral records and initial mineral zones records.

In the mineral records, a flag (NPLAW) was added to specify the precipitation rate law as follows:

* 3nd mineral record, only if IKIN > 0 and IDSPRE = 2 or 3 (F,I,7F,I): RKPREC, IDEPREC, CK I PREC, CK2PREC, EAPREC, ACFPREC, BCFPREC, CCFPREC, RNUCL, NPLAW

RKPREC, IDEPREC, CK1PREC, CK2PREC, EAPREC, ACFPREC, BCFPREC, CCFPREC, and RNUCL are as previously defined for V2. 1. Specify NPLAW = 0 (cannot be left blank) for the default rate law (same as in V2. 1), and NPLAW = 1 for the new rate law (equation A-7).

In the initial mineral zones records, a flag (INIFLG) was added to specify the units of input surface area as follows:

* 2nd mineral record (in mineral zones), only if IKIN4 = 1 (2F,I): RAD, AMIN, IMFLG

RAD is as previously defined for V2. 1. AMIN is the mineral surface area in [cm 2/g•,,erJ if IMFLG = 0 (cannot be left blank), and in [m2/m 3 ,era"i] if IMFLG = 1.

A.4 THERMOK.DAT input file (thermodynamic database) Input formats are the same as for V2. 1, but a few variables were added/changed in the gas records. This file is therefore not backward compatible with V2.1 without some minor editing.

10154-UM-2.2-01, Revision 01 Page 8 of 18

All record formats and variables, except for the first record of each gas entry, are the same as for V2. 1. Two variables (DMOLWT and DMDIAM) were added to the third gas records as follows:

1st record (A,2F,I,mpri*(F,A)): NAME', DMOLWT, DMDIAM, NCPG, (STQG(i), NAM(i)', i= 1 ,NCPG)

NAME, NCPG, STQG, NAM, and NCPG are as defined for V2.1. DMOLWT is the gas molecular weight in [kg/mol] and DMDJAM is the gas molecular diameter in [m). These two variables are used to compute the gas diffusion coefficient according to equation A-I if DFFUNG (the gas diffusion coefficient variable) in the SOLUTE.INP file is set to -1.0.

The maximum total number of gases allowed in the program is mgas (defined in source file PARAMETE.INC). After the data for all gases have been listed (three records per gas), the last record to end the gas data must be as follows:

* Last record (A,F,I): 'null' 0. 0. 0 (where 'null' is the actual string in quotes)

A.5 Output files Output files are the same as in V2. 1, except that the TEC_MIN.DAT file of V2.1 (which then included gas data) was split into two files with V2.2: TECMIN.DAT (without gas data) and TECGAS.DAT for the gas data. Also, compared to V2. 1, additional variables are output in plot files as follows: porosity and permeability (M2) in TECMIN.DAT and total pressure (Pa) in TECGAS.DAT. Mineral and gas amounts in these files are output in units that are set by the value of MINFLAG (see Section B.2).

A.6 References Pruess K. 1991. TOUGH2-A General Purpose Numerical Simulator for Multiphase Fluid and

Heat Flow. Report LBL-29400, UC-251, Berkeley, California: Lawrence Berkeley National Laboratory. NNA. 19940202.0088.

Spycher, N., Sonnenthal, E., Ahlers, R., and Xu, T., TOUGHREACT V2.1 Software Qualification, 1999. MOL.20000216.0113

Wu, Y.S.; Ahlers, C.F.; Fraser, P.; Simmons, A.; and Pruess, K. 1996. Software Qualification of Selected TOUGH2 Modules. Report LBNL-39490, UC-800. Berkeley, California: Lawrence Berkeley National Laboratory. MOL. 19970219.0104.

Wu, Y.S., Haukwa, C., and Mukhopadyay S., TOUGH2 V1.4 and T2R3D V1.4: Verification and Validation Report and User's Manual, Rev 00, 1999. MOL 20000216.0111

10154-UM-2.2-01, Revision 01 Page 9 of 18

Appendix B - TOUGHREACT V2.2: Sample Problems

Two sample problems are given that demonstrate the setup of TOUGHREACT V2.2 input files for reaction-transport modeling. The first example is a quartz plug-flow reactor experiment (same as Sample Problem I for V2.1). The second problem is also a simulation of a plug-flow reactor experiment , this time with volcanic tuff (several minerals) instead of only quartz as reactant (same as Sample Problem 2 for V2.1). Input file printouts are given below. Input and output files for these sample problems are included with the distribution files for this software. Note that the thermodynamic data files for these sample problems are example files provided only for the purpose of running the sample problems.

B.1 Sample Problem 1: Quartz Plug Flow Reactor Experiment

Input files for quartz plug flow reactor experiment are listed below.

B.I.1 Sample Problem 1 - FLOW.INP data file

# PFR-3 Isothermal Quartz dissolution (239 C) ELS 4/7/98 ROCKS ---- 1---- * ---- 2---- -* -- 3---- * ---- 4 ---- * ---- 5 ---- * ---- 6 ---- 7 ---- 8 rocki 2 2650. .425 6.51E-12 6.51E-12 6.51E-12 0.OOE+00 952.9

2.0708e-3 0.20 7 0.320000 0.010 1.0000 0.00 -1.0 7 0.320000 0.010 1.00e-3 1.e09 1.0

START PARAM ---- 1 ---- *-123456789012345678901234...* 5 5 .... *..6 -*-- 7 -. *. 8

49999 9999000000000000020571003000 2.14e-5 2.334 0.0 0.OOOOOEO 1.09'745E4 l.e+00 1578.e-03dummy -9.806650

1.E-06 8.30e6 0.00000 2.39E2

TIMES 3 600.0 3600.0 1.09745E4

MULTI ---- 1 ---- * ---- 2 2---- 3-.... * . -4-. * --5 -* -- 6- * ----- 7- * .--- 8 2 2 2 6

ELEME rk 1 rockl0.3421E-070.OOOOE+00 0.000 0.000 0.000 rk 2 rock10.3421E-070.0000E+00 0.001 0.000 0.000 rk 3 rocklO.3421E-070.OOOOE+00 0.002 0.000 0.000 rk 4 rocklO.3421E-070.OOOOE+00 0.003 0.000 0.000 rk 5 rocklO.3421E-070.OOOOE+00 0.004 0.000 0.000 rk 6 rocklO.3421E-070.OOOOE+00 0.005 0.000 0.000 rk 7 rockl0.3421E-070.OOOOE+00 0.006 0.000 0.000 rk 8 rock10.3421E-070.0000E+00 0.007 0.000 0.000 rk 9 rockl0.3421E-070.OOOOE+00 0.008 0.000 0.000 rk 10 rockl0.3421E-070.OOOOE+00 0.009 0.000 0.000 rk 11 rockl0.3421E-070.OOOOE+00 0.010 0.000 0.000 rk 12 rockl0.3421E-070.OOOOE+00 0.011 0.000 0.000 rk 13 rocklO.3421E-070.OOOOE+00 0.012 0.000 0.000 rk 14 rockl0.3421E-070.OOOOE+00 0.013 0.000 0.000 rk 15 rockl0.3421E-070.0000E+00 0.014 0.000 0.000

10154-UM-2.2-01, Revision 01 Page 10 of 18

0 0 0 0 0 0 00 000 00 0 00 0 0 0 0 0 0 0C0 0 00 000 000 0 0D 0 0) 0) 0 0 0 0 00 0000C)CDC 00 0> 00000000000000000

00000000000000000 0 0 0 0 0 0 000 00 0000 0 0 0 0 00 0 0 000 00 00000 0

0 0 0 0. C 0 0 0 0 00 0 0 0

LfA %D N- 00 mA C0 H- (N m LO to N L OD 0) C> 4 Hi A Hi Hi Hq (N N " N N (N ((N N "( m m

00000000000000000

0 00 0 000 000 000000 0

00 0 0 0 0 0 00 0 00 000C0 0 0000 0 0 0 00000000 0 +++++4+++++++++ +4+ 0 0 0 0C0 0 000 00 0 000 0 0 0 0 0 00 00 0 0 00 00000 0 00 0 0 0 0 0 0 00000 000 0 0 0 0 0 0 00 0 00 0000 00 0

0 00 0 0 00 00 0 0 00000 0

0~000000000000000 L I I I I I I I I I I l l I I l +

H- H- H Hi H Hi H H H H- H- H H HA H- Hi H (N (N (N ((N N N (N ( (N (N (N (N (N (N (N (N

00000000000000000

r- -4 -1 1- - 4 ' 1 r A- i H S-I r -I~ - S-i 4 -4 SIH

0o N 0A 0 0 H N 0( 0 0A 0o N 0 0 0 H 0N

H- H- Hý H (N (N (N (N(N (1 (N ( N (N m M ml

S-i S-i S-4 S-i ý4 ý4 S-i S-i H ý4 ýA S-i ý4 ý

0O0 00000 0000O0O00000 000000 0000

0000000000000000000000000000000

000000000000 000000000 00 000000 00 C0 0> 0 0> 0 00 0 00 0 00000CDC ýC C = )C)C >CDC )C C)C 0 00 0 0000 00 0000000000000000000000000000000 0000000000000 00000000 00 0000000 0

0 00000000 0000000 000000 0000 0000 0 00 00 00 0 000 000000 000000000 00 00 0 0

v Iv Iv Iv Ir -* v NP * -0 - Iv Ir 'IV * v -0 lq V IV :r lz I* v I

... . . . . . . .. . . . . . . . . . . . . . . . . . . Hl r H- Hl H- H- Hl H- H- H H Hl Hl Hl H H H- H- H- Hi H- H H- HA H Hi H H- Hi H- H

mmmm mý mý m m mm( c c m m m m m

mn m mn (Y m mn m me m ml mn m m1 m (n en m m mý m m m m m m1 M m mnc)m mm) 0 C >C 0 0 > 0 D 00 00 0000 000 00 00 00C >C lC C Z )C )C) ýC )C 000 0 0000000000000000000000000000000

O0 0 00 00 O0O 0 00000000000 O0 000000

• . . . .. .. . . . . . . . . . . . . . . . . . . . . .

00000000000000000000000000

LA LA LA LA LA LA LA LA LA) LA LA LA LA LA LA LA LA LA LA LA LA LA LA LA LA M LA LA LA LA LA

. . ..... . . . .....

H (N m m LA mo m m L 0 H mN m m' LA mo m m (n 0 H (N m m LA mo N m m 0 m C)~~~~ ~ a-- CH C) H> H) 0- C) HZ H) (N CN (N C(N DCDC >C C (D (N CN CN CN CN CD m

o u) m Ln LA t ) LN LA LA ) 0 r H r (N m ) LA) to Nr LA) LA 0i Hc (N mo L LA ) to N LA ) LA ) 0 HLo

ý] -1r-Ir- ýqH -A H H H4 Hl H H H- H- H H- (Ni (N (Ni ( (N (N (N I (N (N HNm

o4 ý4 ý -i S-i ý4 S4 ý4 H4 S-i S-i S4ý-4 ý4 Si ý4 H4 ý4 IH SI Si S-i ýA S-i S-i S-i ýA S- I-i ý

qm ov o r-oo oo0 c r or c ' z i qm rmý -c ' : - ,

0-i•• • r- l- •C q...N""C y

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B.1.2 Sample Problem 1 - CHEMICAL.INP data Me

'PFR-3 EXPT: Quartz Dissolution at 239 C, w/ porosity modification' TOUGHREACT V2.2

'DEFINITION OF THE GEOCHEMICAL SYSTEM' 'PRIMARY AQUEOUS SPECIES' 'h2o' 1h+1

'sio2(aq)'

'MINERALS' 'quartz' 1 1 0.2724e-7 0 1.0 1.0 0.0 0.0 0.0 0.0

*' 0 0 'GASES'

'SURFACE COMPLEXES'

'INITIAL AND BOUDARY WATER TYPES' 1 1 0 !niwtype, nbwtype, nrwtype= number of ini, bound, rech waters 1 239.0 0 !iwtype initial, temp (C)

icon guess ctot constrain' 'h2o' 1 1.000d+0 1.000d+0 ' ' 0 'h+1 3 4.344d-8 4.344d-8 ' ' 0 'sio2(aq)' 1 1.000d-10 1.000d-10 ' ' 0

"0 0.0 0.0 ' ' 0 1 239.0 0 !itype boundary, temp (C)

icon guess ctot constrain' 'h2o' 1 1.000d+0 1.000d+0 ' ' 0 Ih÷l 3 4.344d-8 4.344d-8 ' ' 0 'sio2(aq)' 1 1.000d-10 1.000d-10 ' ' 0 1*1 0 0.0 0.0 ' ' 0

'INITIAL MINERAL ZONES' 1 !nmtype= number of mineral zones 1 !imtype 'mineral vol.frac.' 'quartz' 1.000 1 1.0e-3 428.4 0

0.0 0

'INITIAL gas ZONES' 0 'gas partial pressure'

'INITIAL SURFACE ADSORPTION ZONES' 0 !ndtype= number of sorption zones 'zone ad.surf.(m2/kg) total ad.sites (mol/l)'

'end'

10154-UM-2.2-01, Revision 01 Page 12 of 18

B.1.3 Sample Problem 1 - SOLUTE.INP data tile

PFR-3 EXPT: Quartz Dissolution at 239 C - solute transport input of TOUGHREACT V2.2 options for chemical calculations

2 1 3 0.0 0 0 0 ISPIA, INIBOUND, ISOLVC,icour,NGASI,ichdump,kcpl constraints for chemical solver (3e10.4)

1.00e-4 0.000 2.0 1.0 !sllmin, dlmin, stimax, cnfact Read input and output file names: thermok.dat ! thermodynamic database ITER.DAT ! iteration information TECCONC.DAT I aqueous concentrations in tecplot form TECMIN.DAT ! mineral data in tecplot form TECGAS.DAT ! gas data in tecplot form TIME.DAT ! concentrations at specific elements over time Weighting parameters

1.0 1.0 0.d-09 0.0 ! itime wupc,dffun,dffung data to convergence criteria:

1 0.100E-06 300 0.100E-05 30 0.100E-05 writing control variables:

2 1 1 1 1 0 1 NWTI,NWNOD,NWCOM,NWMIN,IWCOMTimflg pointer of nodes for writing in time: rk 31 pointer of components for writing:

3 pointer of minerals for writing:

1 default values of chemical zone codes for nodes:

1 1 1 0 0 0 chemical zone codes for nodes:

nodes connected to gas supply (i.e.) atmosphere

end

B.2 Sample Problem 2: Topopah Spring Tuff Plug Flow Reactor Experiment

B.2.1 Sample Problem 2 - FLOW.INP data fle

# PFR-5 Isothermal TUFF dissolution (240 C) ELS 6/30/98 R OCK S -- -- 1-.. .* -. . 2 --- - -- --. 3 ---- * --- -4 ---- ----. 5 -- -- * --- -6 ...--- . . 7 ...-- - . . 8 rockl 2 2530. .425 6.51E-12 6.51E-12 6.51E-12 0.OOE+00 952.9

2.0708e-3 0.20 7 0.320000 0.010 1.0000 0.00 -1.0 7 0.320000 0.010 1.00e-3 1.e09 1.0

START PARAM ----.1 ---- *-123456789012345678901234 ---- * - .5... * ---- 6--- * -- -- * ---- 8

49999 9999000000000000020571003000 2.14e-5 2.334 0.0 0.OOOOOEO 0.31104E7 l.e+00 1800.e-Oldummy -9.806650

I.E-06 8.40e6 0.00000 2.40E2

TIMES 3 3600.0 8.64e+4 0.31104E7

MULTI ---- 1 ---- * ---- 2 ...--- .. 3 ...--- .. 4 ...--- .. 5 ...--- .. 6 --- -- -7 ...--- .. 8 2 2 2 6

ELEME rk 1 rocklO.1711E-060.OOOOE+00 0.000 0.000 0.000 rk 2 rocklO.1711E-060.OOOOE+00 0.005 0.000 0.000

10 1 54-UM-2.2-01, Revision 01 Page 13 of 18

rk 3 rocklO.1711E-060.OOOOE+00 0.010 0.000 0.000 rk 4 rockl0.1711E-060.0000E+00 0.015 0.000 0.000 rk 5 rocklO.1711E-060.0000E-.-o 0.020 0.000 0.000 rk 6 rocklO.1711E-060.0000E÷00 0.025 0.000 0.000 rk 7 rocklO.1711E-060.OOOOE+00 0.030 0.000 0.000 rk 8 rocklO.1711E-060.OOOOE+00 0.035 0.000 0.000 rk 9 rocklO.1711E-060.0000E+00 0.040 0.000 0.000 rk 10 rocklO.1711E-060.OOOOE+00 0.045 0.000 0.000 rk 11 rocklO.1711E-060.OOOOE+00 0.050 0.000 0.000 rk 12 rocklO.1711E-060.OOOOE+00 0.055 0.000 0.000 rk 13 rocklO.1711E-060.OOOOE+00 0.060 0.000 0.000 rk 14 rocklO.1711E-060.OOOOE+00 0.065 0.000 0.000 rk 15 rocklO.1711E-060.OOOOE+00 0.070 0.000 0.000 rk 16 rockl0.1711E-060.OOOOE+00 0.075 0.000 0.000 rk 17 rocklO.1711E-060.OOOOE+00 0.080 0.000 0.000 rk 18 rocklO.1711E-060.OOOOE+00 0.085 0.000 0.000 rk 19 rocklO.1711E-060.OOOOE+00 0.090 0.000 0.000 rk 20 rocklO.1711E-060.OOOOE+00 0.095 0.000 0.000 rk 21 rocklO.1711E-060.OOOOE+00 0.100 0.000 0.000 rk 22 rocklO.1711E-060.OOOOE+00 0.105 0.000 0.000 rk 23 rocklO.1711E-060.OOOOE+00 0.110 0.000 0.000 rk 24 rock10.1711E-060.0000E-+00 0.115 0.000 0.000 rk 25 rocklO.1711E-060.OOOOE+00 0.120 0.000 0.000 rk 26 rocklO.1711E-060.OOOOE+00 0.125 0.000 0.000 rk 2-1 rocklO.1711E-060.0000E+00 0.130 0.000 0.000 rk 28 rocklO.1711E-060.0000E+00 0.135 0.000 0.000 rk 29 rocklO.1711E-060.OOOOE+00 0.140 0.000 0.000 rk 30 rocklO.1711E-060.OOOOE+00 0.145 0.000 0.000 rk 31 rocklO.1711E-060.OOOOE+00 0.150 0.000 0.000 rk 32 rocklO.1711E-060.OOOOE+00 0.155 0.000 0.000 rk 33 rocklO.1711E-060.OOOOE+00 0.160 0.000 0.000 rk 34 rocklO.1711E-060.0000E+00 0.165 0.000 0.000 rk 35 rocklO.1711E-060.OOOOE+00 0.170 0.000 0.000 rk 36 rocklO.1711E-060.OOOOE+00 0.175 0.000 0.000 rk 37 rocklO.1711E-060.OOOOE+00 0.180 0.000 0.000 rk 38 rocklO.1711E-060.OOOOE+00 0.185 0.000 0.000 rk 39 rocklO.1711E-060.OOOOE+00 0.190 0.000 0.000 rk 40 rocklO.1711E-060.OOOOE+00 0.195 0.000 0.000 rk 41 rocklO.1711E-060.OOOOE+00 0.200 0.000 0.000 rk 42 rocklO.1711E-060.OOOOE+00 0.205 0.000 0.000 rk 43 rocklO.1711E-060.OOOOE+00 0.210 0.000 0.000 rk 44 rocklO.1711E-060.OOOOE+00 0.215 0.000 0.000 rk 45 rocklO.1711E-060.OOOOE+00 0.220 0.000 0.000 rk 46 rocklO.1711E-060.OOOOE+00 0.225 0.000 0.000 rk 47 rocklO.1711E-060.OOOOE+00 0.230 0.000 0.000 rk 48 rccklO.1711E-060.OOOOE+00 0.235 0.000 0.000 rk 49 rocklO.1711E-060.OOOOE+00 0.240 0.000 0.000 rk 50 rockl0.1711E-060.OOOOE+00 0.245 0.000 0.000 rk 51 rocklO.1711E-060.OOOOE+00 0.250 0.000 0.000 rk 52 rockl0.1711E-060.OOOOE+00 0.255 0.000 0.000 rk 53 rocklO.1711E-060.OOOOE+00 0.260 0.000 0.000 rt 54 rocklO.1711E+560.OOOOE+00 0.265 0.000 0.000

CONNE rk 2rk 1 3 O. 2500E-020.2500E-020.3421E-040.O000E+00 rk 3rk 2 3 O. 2500E-020.2500E-020.3421E-040OOOOE+00 rk 4rk 3 3 O. 2500E-020.2500E-020.3421E-040000OOE+00 rk Srk 4 3 O. 2500E-020.2500E-020.3421E-040OOOOE+00 rk 6rk 5 3 O.2 500E-020.2500E-020.3421E-0400000OE+00 rk 7rk 6 3 O. 2 5OOE-020.2500E-.020.3421E-0400000OE+00 rk 8rk 7 3 O. 2 500E-020.2500E-020.3421E-0400OO0E+00 rk 9rk 8 3 O. 2 500E-020.2500E-020.3421E-0400O00OE+00 rk lOrk 9 3O.2500E-020.2500E-020.3421E-0400000OE+00 rk lirk 10 3 O. 2500E-020.2500E-020.3421E-040.OO00E+00 rk l2rk 11 3 O. 25OOE-020.2500E-020.3421E-0400000OE+00 rk l3rk 12 3 O. 2500E-020.2500E-020.3421E-040.O000E+00 rk l4rk 13 3 O.2 5OOE-020.2500E-020.3421E-040OOOOE+00 rk l5rk 14 3 O.2 5OOE-020.2500E-020.3421E-0400000OE+00 rk l6rk 15 3 O. 2 5OOE-020.2500E-020.3421E-O400000OE+00 rk l7rk 16 3 O. 25O0E-020.2500E-020.3421E-040OOOOE+00 rk l8rk 17 3 O. 25O0E-020.2500E-020.3421E-0400000OE+00 rk l9rk 18 3 O. 25OOE-020.2500E-020.3421E-040OOOOoE+00

10 154-UM-2.2-O 1, Revision 0 1Pae1of1 Page 14 of IS

0 C 0 00 000 D 000 0 00 0 0C C 0 00000 C C 0 0, 0 0 C)C D000 0 0C)DC C 0 0 C DC D( 0 00000 D )0 > DC 0 0 ( )C 0 000 00 000 00C 0 00 0 0 000 0

0 000000CDC.CDC 000 0 00 0 0C >C 0 0 0 C >C 0 00 0 0 C >0 0= 0DC )C DC

CD C) C> 0 0 C) C) C> 0 (D 0 C) C) C. C) C) (D 0 0 C) C> C) C) Cl 0 (I C C) C> C, C, CD

CD CD 0>00 0 000D C 0 0 00000C C 0 00 0 00000 0 0 0 .C )aC C >C DC If I IA IA U If IA IA LA IA IA IA IA IA IA IA IA IA I LA I I I I I I I I I I I I I I LA LA C14 NNNN N N N CN Nq Nq Nq N N N CN N N1 CN N CN Nl Nq Nq NI Nq N N N N4

Cl Cl Cl C; C*l Cl C; Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl

N~ 0q N N Clq CN LA C14 Ci) ") 0q c N cl N NA CN U) U) 0q HN N Cl I' LA cq N C9 N) N Hq (N Cq H> CN N ND N N N N N CoN Cl C Cl C) C> Cl Cl Cl Cl Co 0 0 C> (D LZA LA 0 LA )0

a H= N) C> a La 0C 0 C) (Da 0 H Cl (D LA 0C 0 a)U 0 HD N C) 0 LI) kC> C> U) 0 C, N Cl (D1

CN q N N N N N N" N N N Cl N Cl Cl N " N ClCl Cl4 N N' N N N~ N' N~ N " N N " "N

Ln

LO

(Ci

(ID

LA) Cl)

F4

Hý

CU

Q

0 I

E Cu

I I

z Q w -14 2 0D~ (IW

E4I

0i

04

Hd I

PIx

HD I E

H: I

Efli

01

0 u 1 w 0 H

4-H I "rO : P

H Zl) 44 1H 44 1 E

IH3 i (I, 0

0i W

00

tr)

Hi H Hi

00 00 00 C0C ) C

00 00 00 0;C* ý (

00 00 00 0) C ) C

00 00 0

Cl C) C) Cl D Cl

00)4(L 00 00 0, k maa

W) Q ) 0) (HL) (L) >~ U1) U1)W -4- I l 0I Id Iq 0H V 'j Mi

riD IVD m 0 mDI 0) ID I -HiD Z 00 C - U ) (D U)l m ) w N

CL -00- r4 I

Ci)

C>

0 C) n

0.1213e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 1.0e-7 'pyrophyllite' 1 3 0.4043e-8 0 1.0 1.0 0.0 0.0 0.0 0.0 0.4043e-8 0 1.0 1.0 0.0 0.0 0.0 0.0 1.0e-7 'boehmite' 1 3 0.1213e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 0.1213e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 1.0e-7 'diaspore' 1 3 0.1213e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 0.12i3e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 1.0e-7 "k-feldspar' 1 3 0.7943e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 0.7943e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 1.0e-7 'albite-low' 1 3 0.7943e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 0.7943e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 1.0e-7 'anorthite' 1 3 0.7943e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 0.7943e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 1.0e-7 'quartz' 1 1 1.2589e-14 0 1.0 1.0 87.5 0.0 0.0 0.0 'cristobalite-a' 1 1 0.3942e-7 0 1.0 1.0 0.0 0.0 0.0 0.0 'sio2(amor.)' 1 3 7.9433e-13 0 1.0 1.0 62.8 0.0 0.0 0.0 1.0 0 1.0 1.0 0.0 -7.07 0.0 -2598.0 1.0e-7

0 0 'GASES'

'SURFACE COMPLEXES'

'INITIAL AND BOUDARY WATER TYPES'

0

0

0

0

0

0

0

0

of ini, bound, rech waters initial, temp (C) constrain,

I 1 0

1 1 0 !niwtype, nbwtype, nrwtype= number : iwtype

ctot 1. 000d+0 2. 59418d-6 1. 000d-10 1. 000d-10 1.000d-10

1.000d-10 1. 000d-10

0.0 ! itype

ctot 1. 000d+0 2. 59418d-6 1. 000d-10 1.000d-10 1.000d-10 1. 000d-10 1. 000d-10

0.0

i 240.0 ico:

'h2o' I 'h-; 1 'ca+2' 1 'na+: 1 'sio2(aq)i 1 1k+1 ,al-o2-'

,e, 0 1 240.0

S icon ,h2o, 'h+1 'ca+2' 1 'na+' 1 'sio2(aq)' 1 1k+1 'alo2-1

*' 0

n

I

0guess

1. 000d+0 2.59418d-6 1.000~d-10 1.000~d-10 1.000~d-10 1.000~d-10

1.000~d-10 0.0

guess 1. 000d+0 2. 59418d-6 1.000~d-10 1.000~d-I0 1.000~d-10 1.000~d-10

1.000~d-10 0.0

0 0 0 0

0 0

0

€ I

I' I

0 boundary, temp (c) constrain' ' ' 0

S ' 0t ;

, I

B I

0 0 0

' ' 0 ' ' 0

01

r I

-. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

'INITIAL MINERAL ZONES'

'mineral vol.frac., 'kaolinite, 0.0000 1 1.0e-3 1086.00 0 'paragonitel 0.0000 1 1.0e-3 1086.00 0 'muscovite, 0.0000 1 1.0e-3 1086.00 0 'gibbsite' 0.0000 1 1.0e-3 1086.00 0 'pyrophyllite' 0.0000 1 1.0e-3 1086.00 0 lboehmite' 0.0000 1 1.0e-3 1086.00 0 'diaspore' 0.0000 1

10154-UM-2.2-01, Revision 01

!nmtype= number of mineral zones !imtype

Page 16 of 18

1.0e-3 1086.00 0 'k-feldspar, 0.170 1 1.0e-3 1086.00 0 'albite-low' 0.385 1 1.0e-3 795.00 0 'anorthite' 0.004 1 1.0e-3 950.00 0 'quartz' 0.111 1 1.0e-3 542.00 0 'cristobalite-a' 0.329 1 1.0e-3 542.00 0 'sio2(amor.)' 0.0000 1 1.0e-3 1448.00 0

0.0 0 -----------------------------------------------------------------'INITIAL gas ZONES' 0 'gas partial pressure' ---------------------------------------------------

'INITIAL SURFACE ADSORPTION ZONES' 0 !ndtype= number of sorption zones 'zone ad.surf.(m2/kg) total ad.sites (mol/l)'

-.............................................----------------------------...

"end'

B.2.3 Sample Problem 2 - SOLUTE.INP data file

PFR-5 Isothermal TUFF dissolution (240 C) solute transport (TOUGHRE options for chemical calculations

2 1 3 0 0 0 0 ! ISPIA, INIBOUND, ISOLVC,icourNGASl,ichdump,kcpl constraints for chemical solver (3e10.4)

1.00e-4 0.000 2.0 1.0 !sllmin, dlmin, stimax,cnfad Read input and output file names: thermoktuff.dat thermodynamic data base ITER.DAT iteration information TECCONC.DAT aqueous concentrations in tecplot form TECMIN.DAT mineral data in tecplot form TECGAS.DAT gas data in tecplot form TIME.DAT concentrations at specific elements over time Weighting parameters

ACT V2.2)

ct

1.0 1.0 l.ld-08 0.0 ! itime wupc,dffun,dffung data to convergence criteria:

1 0.100E-03 300 0.100E-04 30 0.100E-05 writing control variables:

10 5 5 12 1 0 1 NWTI,NWNODNWCOM,NWMIN,IWCOMT,imflg pointer of nodes for writing in time: rk 3rk 7rk 9rk 27rk 53 pointer of components for writing:

3 4 5 6 7 8 9 10 11 pointer of minerals for writing:

1 2 3 4 5 6 7 8 9 10 11 12 default values of chemical zone codes for nodes:

1 1 1 0 0 0 chemical zone codes for nodes:

nodes connected to gas supply (i.e.) atmosphere

end

10154-UM-2.2-01, Revision 01 Page 17 of 18

B.3 Sample Problems I/O Data Folders

All input and output data files for the sample problems are included with the distribution files for this software, in folders as shown below, Note that the thermodynamic data files for these sample problems are example files provided only for the purpose of running the sample problems.

10154-UM-2.2-01, Revision 01

File Folder Name Sample Problem Number

sample-probleml 1

sample-problem2 2

Page 18 of 18