max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 16:44:49 +01:00
Code Issues Packages Projects Releases Wiki Activity

Merge commit '43b0c8675579aa8e041d6a5768a2d5c2e01c4cfa'

Browse Source
This commit is contained in:
Darth Vader 2024-06-25 19:35:12 +00:00
commit 95fe648c91
1 changed files with 40 additions and 40 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

80
phreeqc3-doc/RELEASE.TXT
View File

@ -18,13 +18,13 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
-dw Dw(25C) dw_T a a2 visc a3 a_v_dif -dw Dw(25C) dw_T a a2 visc a3 a_v_dif
where, where,
Dw(25C)<EFBFBD>Tracer diffusion coefficient for the species at 25 <20>C, m 2 /s. Dw(25C)--Tracer diffusion coefficient for the species at 25 °C, m 2 /s.
dw_T<EFBFBD>Temperature dependence for diffusion coefficient. dw_T--Temperature dependence for diffusion coefficient.
a<EFBFBD>Debye-Huckel ion size. a--Debye-Hückel ion size.
a2<EFBFBD>exponent. a2--exponent.
Visc<EFBFBD>Viscosity exponent. Visc--Viscosity exponent.
a3<EFBFBD>Ionic strength exponent. a3--Ionic strength exponent.
A_v_dif<EFBFBD>Exponent for (viscosity_0/viscosity). A_v_dif--Exponent for (viscosity_0/viscosity).
The diffusion coefficient is calculated as follows: The diffusion coefficient is calculated as follows:
Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15) Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
@ -32,9 +32,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
av = (viscos_0/viscos)a_v_diff av = (viscos_0/viscos)a_v_diff
ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka)) ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka))
Dw = Dw * ff Dw = Dw * ff
Where T is temperature in Kelvin, DH_B is the Debye-Huckel B parameter, Where T is temperature in Kelvin, DH_B is the Debye-Hückel B parameter,
I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is 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, the viscosity of the solution at T, DH_A is the Debye-Hückel A parameter,
and z is the charge on the species,the viscosity of the solution. and z is the charge on the species,the viscosity of the solution.
See Robinson and Stokes, 2002, Chpt 11 for examples. See Robinson and Stokes, 2002, Chpt 11 for examples.
The Dw and a_v_dif can be set in a USER_ program with The Dw and a_v_dif can be set in a USER_ program with
@ -192,11 +192,11 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
March 25, 2024 March 25, 2024
----------------- -----------------
DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the
specific conductance can now be done with a Debye-H<EFBFBD>ckel-Onsager equation specific conductance can now be done with a Debye-Hückel-Onsager equation
that has both the electrophoretic and the relaxation term. (The standard that has both the electrophoretic and the relaxation term. (The standard
phreeqc calculation uses a simple electrophoretic term only.) For phreeqc calculation uses a simple electrophoretic term only.) For
individual ions, the equation can be multiplied with the viscosity ratio of individual ions, the equation can be multiplied with the viscosity ratio of
the solvent and the solution, and the ion-size a in the Debye-H<EFBFBD>ckel term the solvent and the solution, and the ion-size a in the Debye-Hückel term
kappa_a can be made a function of the apparent molar volume of the ion. The kappa_a can be made a function of the apparent molar volume of the ion. The
options are described and used in the databases. The additions extend the options are described and used in the databases. The additions extend the
applicability of the DHO equation to concentrations in the molar range, applicability of the DHO equation to concentrations in the molar range,
@ -281,7 +281,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
first viscosity parameter was set to 0. first viscosity parameter was set to 0.
Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in
phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 <EFBFBD>C, and the solubilities of phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 °C, and the solubilities of
mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4
and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the
diffusion coefficients (-Dw) of the species were adapted using measured data of density and diffusion coefficients (-Dw) of the species were adapted using measured data of density and
@ -308,7 +308,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the
temperature and pressure of the solution, mi is the molality of species i, made dimensionless temperature and pressure of the solution, mi is the molality of species i, made dimensionless
by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-H<EFBFBD>ckel by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel
theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and
temperature effects. temperature effects.
@ -316,8 +316,8 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
B = b0 + b1 exp(-b2 tC) B = b0 + b1 exp(-b2 tC)
where b0, b1, and b2 are coefficients, and tC is the temperature in <EFBFBD>C. The temperature is where b0, b1, and b2 are coefficients, and tC is the temperature in °C. The temperature is
limited to 200<EFBFBD>C. limited to 200 °C.
fan = (2 - tan * Van / VCl-) fan = (2 - tan * Van / VCl-)
@ -372,8 +372,8 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))), and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))),
where viscos_0_25 is the viscosity of pure water at 25 <EFBFBD>C, viscos_0_tc is the viscosity of pure where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure
water at the temperature of the solution. DH_A and DH_B are Debye-H<EFBFBD>ckel parameters, water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters,
retrievable with PHREEQC Basic. retrievable with PHREEQC Basic.
@ -384,7 +384,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48
The correction is applied when the option is set true in TRANSPORT, item -multi_D: The correction is applied when the option is set true in TRANSPORT, item -multi_D:
-multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion -multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion
# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 <EFBFBD>C (used in # true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in
case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below 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 porewater diffusion coefficient which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient
Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default).
@ -793,9 +793,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression
Delta H is at reaction temperature, otherwise Delta H is at reaction temperature, otherwise
Delta H at 25C. Delta H at 25C.
DH_A0(Na+") Debye-Huckel species-specific ion size parameter. DH_A0(Na+") Debye-Hückel species-specific ion size parameter.
DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient.
EOL_NOTAB$ Omits the tab that is normally printed after EOL$. EOL_NOTAB$ Omits the tab that is normally printed after EOL$.
@ -823,8 +823,8 @@ type$ , moles, 1) 0 sorted by 5th argument, 1, sorted by 3rd a
March 10, 2021 March 10, 2021
------------- -------------
PHREEQC: New Basic functions return (1) delta H of species, PHREEQC: New Basic functions return (1) delta H of species,
(2) delta H of a phase, (3) Debye Huckel a0 (species-specific (2) delta H of a phase, (3) Debye Hückel a0 (species-specific
ion size), and (4) Debye Huckel bdot (species-specific ion ion size), and (4) Debye Hückel bdot (species-specific ion
strength coefficient). strength coefficient).
DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists, DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists,
@ -835,9 +835,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression exists
Delta H is at reaction temperature, otherwise Delta H is at reaction temperature, otherwise
Delta H at 25C. Delta H at 25C.
DH_A0(Na+") Debye-Huckel species-specific ion size parameter. DH_A0(Na+") Debye-Hückel species-specific ion size parameter.
DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient.
------------- -------------
March 10, 2021 March 10, 2021
@ -857,8 +857,8 @@ DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient.
Busenberg (1982) used in pitzer.dat. Busenberg (1982) used in pitzer.dat.
Modified the -analytical_expression for dolomite in Modified the -analytical_expression for dolomite in
phreeqc.dat and pitzer.dat, using data at 25<EFBFBD>C from Hemingway phreeqc.dat and pitzer.dat, using data at 25 °C from Hemingway
and Robie (1994) and 50-175<EFBFBD>C from B<>n<EFBFBD>zeth et al. (2018), GCA and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA
224, 262-275. 224, 262-275.
------------- -------------
@ -1176,11 +1176,11 @@ Version 3.6.1: January 7, 2020
solution 0: MIX 0; 6 0. solution 0: MIX 0; 6 0.
-- Thermal diffusion with the stagnant cells will be calculated when -- Thermal diffusion with the stagnant cells will be calculated when
temperatures differ by more than 0.1 oC. Multicomponent diffusion temperatures differ by more than 0.1 °C. Multicomponent diffusion
coefficients decrease with the viscosity of the solution, markedly coefficients decrease with the viscosity of the solution, markedly
affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares
traditional and multicomponent diffusive transport of heat and solutes traditional and multicomponent diffusive transport of heat and solutes
with temperatures changing from 0 to 25 oC. with temperatures changing from 0 to 25 °C.
TRANSPORT TRANSPORT
-implicit false/true 1 -30 -implicit false/true 1 -30
@ -1804,7 +1804,7 @@ Version 3.4.0: November 9, 2017 (svn 12927)
where the first number is the diffusion coeficient at 25 C, and the second number is a damping where the first number is the diffusion coeficient at 25 C, and the second number is a damping
factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka, factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
1997, Ind. Chem. Eng. Res. 36, 1932<EFBFBD>1943: 1997, Ind. Chem. Eng. Res. 36, 1932-1943:
Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos). Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos).
@ -2052,7 +2052,7 @@ Version 3.3.8: September 13, 2016 (svn 11728)
This function identifies all of the kinetic reactants in the current KINETICS definition This function identifies all of the kinetic reactants in the current KINETICS definition
and returns the sum of moles of all kinetic reactants. Count is number of kinetic and returns the sum of moles of all kinetic reactants. Count is number of kinetic
reactants. Name$ contains the kinetic reactant names. Type$ is <EFBFBD>kin<EFBFBD>. Moles contains the reactants. Name$ contains the kinetic reactant names. Type$ is "kin". Moles contains the
moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be
determined by using a reaction name from Name$ as the first argument of the determined by using a reaction name from Name$ as the first argument of the
KINETICS_FORMULA$ Basic function. KINETICS_FORMULA$ Basic function.
@ -3263,11 +3263,11 @@ Version 3.0.0: February 1, 2013
reactions, the nonideal gas formulation of Peng and reactions, the nonideal gas formulation of Peng and
Robinson, and charting. All features of PHREEQC Robinson, and charting. All features of PHREEQC
Version 3 are documented in U.S. Geological Survey Version 3 are documented in U.S. Geological Survey
Techniques and Methods 6-A43, <EFBFBD>Description of input Techniques and Methods 6-A43, "Description of input
and examples for PHREEQC Version 3--A computer and examples for PHREEQC Version 3--A computer
program for speciation, batch-reaction, one- program for speciation, batch-reaction, one-
dimensional transport, and inverse geochemical dimensional transport, and inverse geochemical
calculations<EFBFBD>, available at calculations", available at
http://pubs.usgs.gov/tm/06/a43/. Features not http://pubs.usgs.gov/tm/06/a43/. Features not
previously documented include Pitzer and SIT aqueous previously documented include Pitzer and SIT aqueous
models, CD-MUSIC surface complexation, isotopic models, CD-MUSIC surface complexation, isotopic
@ -4192,9 +4192,9 @@ Version 2.17.0: February 25, 2010
Changed the calculation of Specific Conductance (SC, uS/cm) Changed the calculation of Specific Conductance (SC, uS/cm)
to be for the actual temperature of the SOLUTION (in output to be for the actual temperature of the SOLUTION (in output
and in BASIC function SC). and in BASIC function SC).
Previous versions calculated SC for 25 oC, whereas the Previous versions calculated SC for 25 °C, whereas the
complexation model is done at the actual temperature. complexation model is done at the actual temperature.
To obtain SC at 25 oC, use keyword REACTION_TEMPERATURE, To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE,
for example: for example:
SOLUTION 1; K 1; Cl 1; -temp 99 SOLUTION 1; K 1; Cl 1; -temp 99
@ -4294,12 +4294,12 @@ Version 2.17.0: February 25, 2010
log(K) of an exchange-half reaction depends on the equivalent log(K) of an exchange-half reaction depends on the equivalent
fraction on the exchanger: fraction on the exchanger:
log(K) = log_k + a_f * (1 - <EFBFBD>_i) log(K) = log_k + a_f * (1 - x_i)
where log_k is the log of the equilibrium constant when all the where log_k is the log of the equilibrium constant when all the
sites are occupied by ion i, sites are occupied by ion i,
a_f is an empirical coefficient, and a_f is an empirical coefficient, and
<EFBFBD>_i is the equivalent fraction of i. x_i is the equivalent fraction of i.
a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ
Debye-Hueckel parameters. Debye-Hueckel parameters.
@ -4310,7 +4310,7 @@ Version 2.17.0: February 25, 2010
-gamma 4.0 0.075 0.50 -gamma 4.0 0.075 0.50
The association constant for NaX becomes: The association constant for NaX becomes:
log(K) = -0.5 + 0.50 * (1 - <EFBFBD>_Na) log(K) = -0.5 + 0.50 * (1 - x_Na)
-------- --------
svn 3453 svn 3453
@ -4398,7 +4398,7 @@ Version 2.17.0: February 25, 2010
phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I
where phi(i,inf) is the apparent molar volume of species i at where phi(i,inf) is the apparent molar volume of species i at
infinite dilution, s(t) is the Debije-Huckel limiting slope, beta(i) infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i)
is an empirical constant, and I is the ionic strength. is an empirical constant, and I is the ionic strength.
s(t) is calculated as a function of temperature. Parameterizations of s(t) is calculated as a function of temperature. Parameterizations of
@ -5497,7 +5497,7 @@ LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block
Added new keyword to make aqueous model similar to Added new keyword to make aqueous model similar to
EQ3/6 and Geochemists Workbench when using EQ3/6 and Geochemists Workbench when using
llnl.dat as the database file. Values llnl.dat as the database file. Values
of Debye-Huckel a and b and bdot (ionic strength of Debye-Hückel a and b and bdot (ionic strength
coefficient) are read at fixed temperatures. coefficient) are read at fixed temperatures.
Linear interpolation occurs between temperatures. Linear interpolation occurs between temperatures.
@ -7018,7 +7018,7 @@ Version 2.3: Date: Tue January 2, 2001
Added new keyword to make aqueous model similar to Added new keyword to make aqueous model similar to
LLNL and Geochemists Workbench when using LLNL and Geochemists Workbench when using
llnl.dat as the database file. Values llnl.dat as the database file. Values
of Debye-Huckel a and b and bdot (ionic strength of Debye-Hückel a and b and bdot (ionic strength
coefficient) are read at fixed temperatures. coefficient) are read at fixed temperatures.
Linear interpolation occurs between temperatures. Linear interpolation occurs between temperatures.