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Chemical Modeling of Acid WatersWATEQ4F Status March 10, 2011: Version 3.00 Upgrade to WATEQ4F Released Incorporates a new method for calculating the electrical conductivity on natural waters. The method is based on new electrical conductivity data published by McCleskey (2011). Details of the new method have been submitted for publication and will be included here once published. May 26, 2004: Version 2.63 Upgrade to WATEQ4F Released Writes a banner specifying the version number, development date, and run date and time at the top of the printed output file. December 5, 2003: Version 2.62 Upgrade to WATEQ4F Released Modifies the spreadsheet output features: Reads lists of output parameters only once per execution (transparent to user). Groups all miscellaneous parameters at the front of the output record. Renames the parameter files to more explanatory names: TABLE5 to MINERALS, TABLE6 to ACTIVITY, TABLE7 to CONCENTR. Adds query for disposition of a pre-existing spreadsheet file (user can choose to overwrite, rename, or append to, the file). Adds a line to the spreadsheet output file labeling the three major groups of output parameters. October 28, 2003 : Version 2.61 Upgrade to WATEQ4F Released Removes the H4AsO4+ species from the aqueous speciation calculations. The species is now thought not to exist. August 28, 2003 : Version 2.60 Upgrade to WATEQ4F Released Uses
a new compiler, Lahey/Fujitsu Fortran 95 Express, Version 5.7. Implements
a new Y2K-compatible date and time function. Changes
the delimiter for the spreadsheet output file to a TAB from a semicolon; this
facilitates reading the file into Excel. Increases
the maximum number of aqueous complexes or mineral species that can be chosen
for the spreadsheet output file to 250 (the Excel limitation of 237 still
applies, however). V
was being input and output as Hg – it is now V. Lengthens
the character string containing the sample description to allow the sample
collection date to be appended to it.
July 24, 2003
: Version 2.49 Upgrade to WATEQ4F
Released Restores
the '****' end-of-file flag to correctly terminate execution when reading the .CSV
file. WATEQ4F otherwise continued reading blank records. Adds
code to trap and fix lowercase concentration units input. Program now accepts
'mg/l', 'mg/L', 'ppm', 'mmol', and 'mol' units on input. Fixes
a minor error in OUTPCH, wherein values tested for writing to the spreadsheet
compatible output file had to be greater than
-100. Values now must be greater than -1000. This error caused charge and
conductance imbalances less than -100 to be discarded. March 26, 2003 : Version 2.47 Upgrade of WATEQ4F Released Updates
thermodynamic data (Table2 only) for the following Al and Ba aqueous species,
based on Nordstrom et al. (1990): #
Species
log K
delta-H 87
AlSO4+
3.5
2.29 88
Al(SO4)2-
5.0
3.11 543
BaSO4 (aq)
2.7
--- Adds
microcrystalline gibbsite mineral species (index #651). Removes
duplicate input of DOC from the input data. NOTE that earlier datasets are NOT
compatible.
April 29, 2003 : Version 2.48 Upgrade of WATEQ4F Released Updates
thermodynamic data (Table2 only) for the following As species, based on
Nordstrom and Archer (2002): #
Species
log K
delta-H 557
kAs3+/As 12.532
-27.517 488
As2O5
8.228
-7.557 Corrects
error in MAIN program: Test of PRNT
parameter before calling RATIO was incorrect. Corrects
error in SUMS: Two U+4-CO3 species were missing from
distribution of carbonate species calculations. October 23, 2002 : Version 2.45 and 2.46 Upgrades of WATEQ4F Released
Add
the capability to specify, external to the computer code, the list of minerals,
dissolved species activities, and dissolved component concentrations written to
the spreadsheet-compatible output file. Modify input files TABLE5, TABLE6, and
TABLE7, respectively, to specify the lists. Identity and order can be varied by
modifying the files using a plain text editor.
August 3, 2002
: Version 2.44 Upgrade of WATEQ4F
Released
Revises
thermodynamic data for arsenic hydrolysis species and oxide and sulfide
minerals, and adds two new aqueous thioarsenite species and the mineral phase
amorphous orpiment, per Nordstrom and Archer (2002). Source code was modified to
add calculations for the three new species and modify the stoichiometry for the
arsenolite and claudetite activity product calculations. Removes
capability for WATEQ4F to execute from a network (non‑writable) drive.
WATEQ4F now reads from and writes to only the drive and directory from which it
is executed. Changes
the name of the default input file to WATEQ4F.CSV from WATEQ4F.DAT. Changes
output to the spreadsheet-compatible file to output trace elements in milligrams
per liter, rather than micrograms per liter, to be consistent with other output
data.
January 4, 2001
: Version 2.43 Upgrade of WATEQ4F
Released Adds
capability to read and discard an initial data record from the input file. This
allows leaving the header record in the .CSV file for easier subsequent data
modifications. Adds
equivalents per million cations and equivalents per million anions to the
spreadsheet output file.
July 26, 2000
: Version 2.42 Upgrade of WATEQ4F
Released Adds
total and speciated ionic strength to the spreadsheet output file.
March 23, 2000
: Version 2.41 Upgrade of WATEQ4F
Released Adds
modification of subroutine OUTPCH to generate a file of semicolon-separated
plotting parameters suitable for opening by Microsoft Excel. Removes
output of log AP values for minerals, to decrease the size of the file so that
it could be accommodated by Excel's maximum of 230 columns. January 14, 2000 : Version 2.40 Upgrade of WATEQ4F Released Adds
modification of subroutine INPUT to read data saved from an Excel spreadsheet in
comma-separated format. A specific spreadsheet format is required, and data
items must be in a specific order (See “Creating WATEQ4F Input Files” in the
Readme file). Changes
Log K and delta H for jarosite, reaction 205, per Baron and Palmer (1996, GCA
60[185]) as follows: Log
K from -9.21 ±1.1 to -11.0 ±0.3; delta H from -31.28 to -45.0 (Modifications
needed for TABLE2 only) Adds
analytical expression for Log K for BaSO4(aq), reaction 543, per
Monnin (1999, Chem Geol 153[187]) as follows: Log
K = 2.8243-166.629/T; at 298.15K: log K = 2.265, delta H = 0.762 kcal mol-1
May 29, 1998
: Version 2.31 Upgrade of WATEQ4F
Released
Adds calculation and printing of input versus calculated conductance imbalance.
September
6, 1995
:
Version 2.30 Upgrade of WATEQ4F Released Adds
capability for WATEQ4F to execute from a network (non‑writable) drive.
This modification consists of querying the user for a default path to which
writing to disk is permitted. Code
was added at all places where writing to disk is possible, to specify the path
of a writable disk and directory. Adds
a check for existence of the user's input water analysis data file in the
writable path.
August
10, 1994
:
Version 2.22 Upgrade of WATEQ4F Released Corrects
errors in the activity product calculations for 7 minor minerals.
March
14, 1990
:
Version 2.00 Upgrade of WATEQ4F Released Includes
selenium and uranium species, coupled redox reactions, and data base compatible
with that of Nordstrom and others (1990). Open‑File Report 91‑183
published July, 1991, describing Version 2.00.
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