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54237d62 removed CALCULATE_VALUES description
aaefea95 Removed CALCULATE_VALUES, added MEAN_GAMMAS, made phreeqc_rates.dat, updated CMakeLists, ran all examples, added test case ss_kinetics
e37ae0af Word from PDF for documentation
de06166d added put$ and get$ Basic functions. Added test cases get_put_ to test get$ and put$. Added kinetic_rates_carbfix to use new database kinec.v2.dat. Fixed pad$ to use strexpr.
543816f0 added Kinec.v2.dat and updated RELEASE.TXT

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Darth Vader committed May 7, 2024
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176 changes: 166 additions & 10 deletions RELEASE.TXT
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Original file line number Diff line number Diff line change
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Version @PHREEQC_VER@: @PHREEQC_DATE@
-----------------
May 3, 2024
-----------------
PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items.

-dw Dw(25C) dw_T a a2 visc a3 a_v_dif

where,
Dw(25C)�Tracer diffusion coefficient for the species at 25 �C, m 2 /s.
dw_T�Temperature dependence for diffusion coefficient.
a�Debye-Huckel ion size.
a2�exponent.
Visc�Viscosity exponent.
a3�Ionic strength exponent.
A_v_dif�Exponent for (viscosity_0/viscosity).

The diffusion coefficient is calculated as follows:
Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
ka = DH_B * a2 * I0.5/ (1 + a3)
av = (viscos_0/viscos)a_v_diff
ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka))
Dw = Dw * ff
Where T is temperature in Kelvin, DH_B is the Debye-Huckel B parameter,
I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is
the viscosity of the solution at T, DH_A is the Debye-Huckel A parameter,
and z is the charge on the species,the viscosity of the solution.
See Robinson and Stokes, 2002, Chpt 11 for examples.
The Dw and a_v_dif can be set in a USER_ program with
setdiff_c("name", Dw, a_v_dif), for example:
10 print setdiff_c("H+", 9.31e-9, 1).
The diffusion coefficient of H+ is handled differently with
Falkenhagen equations.

-----------------
May 3, 2024
-----------------
PHREEQC: The ionic strength correction is for electromigration calculations
(Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter
option is set to true for -multi_D in TRANSPORT:

-multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion

true/false, multicomponent diffusion is used,
default tracer diffusion coefficient (used in case -dw is not defined for a species),
porosity (por = 0.3),
limiting porosity (0.05) below which diffusion stops,
exponent n (1.0) used in calculating the effect of tortuosity on the
porewater diffusion coefficient Dp = Dw * por^n,
true/false: correct Dw for ionic strength (false by default).

-----------------
May 3, 2024
-----------------
Database: Added new database phreeqc_rates.dat. The database augments
phreeqc.dat with rate parameters from Palandri and Kharaka (2004),
Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only
Albite and quartz), and Hermanska, Voigt, Marieni, Declercq,
and Oelkers (2023). Parameters are defined in data blocks
RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA.
All minerals with rate parameters have been added in a PHASES
data block. Example RATES definitions using the different RATE_PARAMETERS_
parameters are provided for Albite and Quartz.

-----------------
April 27, 2024
-----------------
Databases: Added new keyword data block MEAN_GAMMAS. Each line
of the data block defines how to calculate the mean activity
coefficient for a salt with a series of pairs of
aqueous species and stoichiometric coefficient. Phreeqc.dat,
Amm.dat, pitzer.dat, and phreeqc_rates.dat have this data block.

MEAN_GAMMAS
MgCl2 Mg+2 1 Cl 2

A new Basic function MEANG will calculate mean activity coefficients
for salts listed in the MEAN_GAMMAS data block.

10 g_MgCl2 = MEANG("MgCl2")


-----------------
April 27, 2024
-----------------
PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD,
and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and
RATE_HERMANSKA

RATE_PARAMETERS_PK
# Acid Neutral Base
# log K E n(H+) log K E log K E n(OH-)
# ======== ======== ======== ======== ======== ======== ======== ========
Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4
# Acid Neutral P_CO2
# log K E n(H+) log K E log K E n(P_CO2) Table
# ======== ======== ======== ======== ======== ======== ======== ======== ========
calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2)
# Acid and Fe+3 Neutral and O2 Base
# log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table
# ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ========
pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2

Three rate equations from Palandri and Kharaka (2004) can be entered. Most minerals use
use the first form above with 8 parameters. Table 33 has a term for CO2 as in
the calcite example above; parameters from table 33 are identified with a 33 in the 9th
field following 8 parameters. Table 35 has additional terms and data from this table
is identified with 35 in field 11 following 10 rate parameters. The rates for the
the minerals listed in the data block can be calculated with the Basic function RATE_PK.
The calculated rate does not include factors for surface area or affinity.

10 rate = RATE_PK("Calcite")

RATE_PARAMETERS_SVD
# Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5
# H+ H2O CO2 Org_acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula
# ====== ====== ====== ========= ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ===== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ======= ======
Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8

Rate parameters from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019)
can be specified with the RATE_PARAMETERS_SVD data block. A total of 31 parameters
are entered for each mineral. The rates for minerals minerals listed in the data
block can be calculated with the Basic function RATE_SVD. The calculated rate does
not include factors for surface area or affinity.

10 rate = RATE_SVD("Albite")

RATE_PARAMETERS_HERMANSKA
# Acid mechanism Neutral mechanism Basic mechanism
# logk25 Aa Eaa n(H+) logk25 Ab Eab logk25 Ac Eac n(OH) # Formula
# ======== ========= ======== ======== ======== ========= ======== ======== ========= ======== ======== =========================================
# Amphiboles
Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 0 0 0 0

Rate parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023) can
be specified with the RATE_PARAMETERS_HERMANSKA data block. A total of 11 parameters
are entered for each mineral. The rates for minerals listed in the data block can
be calculated with the Basic function RATE_HERMANSKA. The calculated rate does not
include factors for surface area or affinity.

10 rate = RATE_HERMANSKA("Anthophyllite")


-----------------
April 21, 2024
-----------------
PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as
GET and PUT, except the first argument is a character string. You may
one or more indices as needed to identify the value that is put or
gotten.

PUT$("MgCl2", 1, 1, 1)
x$ = GET$(1, 1, 1)

-----------------
April 19, 2024
-----------------
DATABASE: Kinec.v2.dat is a new llnl.dat style database from the
CarbFix2 and GECO projects that is included in new distributions of
PHREEQC. This database contains the parameters for calculating mineral
dissolution rates for primary and secondary silicate minerals using the
equations and parameters reported by Hermanska et al. (2022, 2023)
and dissolution rates for other non-silicate mineral systems using the
equations and parameters reported by Oelkers and Addassi (2024, in
preparation).

-----------------
April 15, 2024
-----------------
Expand All @@ -15,15 +180,6 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
-----------------
March 25, 2024
-----------------
DATABASES phreeqc.dat and Amm.dat: Three CALCULATE_VALUES definitions for
calculating the kinetic dissolution of silicate minerals have been defined
that can be invoked by copying a line of numbers from tables in Palandri
and Kharaka (2004), Sverdrup et al. (2019), or Hermansk� et al. (2022,
2023). The CALCULATE_VALUES definitions are included in the databases and
can be used in RATES definitions. Rate definitions Albite_PK, Albite_Svd,
and Albite_Hermanska in the databases use the CALCULATE_VALUES definitions.
More details are available at https://hydrochemistry.eu/ph3/release.html.

DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the
specific conductance can now be done with a Debye-H�ckel-Onsager equation
that has both the electrophoretic and the relaxation term. (The standard
Expand Down Expand Up @@ -1553,7 +1709,7 @@ Version 3.6.1: January 7, 2020
Eliminated prints of Total Carbon and Total CO2 in
"Description of solution" when values are zero.

Pring and punch of cells in transport calculations with
Print and punch of cells in transport calculations with
stagnant zones follows the order of the cell numbers.

Enabled multicomponent diffusion among boundary and stagnant
Expand Down

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