mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Merge commit '80ab6f112d777072ba8708838991b3d00ee7bb2d'
This commit is contained in:
Darth Vader
commit
be441d7f80
@ -1,4 +1,54 @@
|
||||
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 Hermanská 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-Hückel-Onsager equation
|
||||
that has both the electrophoretic and the relaxation term. (The standard
|
||||
phreeqc calculation uses a simple electrophoretic term only.) For
|
||||
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-Hückel term
|
||||
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
|
||||
applicability of the DHO equation to concentrations in the molar range,
|
||||
reducing AARD (average of the absolute relative deviations) for SC and
|
||||
transference numbers to less than 1% in many cases. For high KHCO3
|
||||
concentrations, the SCs indicate the presence of a KHCO3 complex that was
|
||||
added to phreeqc.dat and Amm.dat. The AARD's are 0.18 % for NaCl, 0.48 %
|
||||
for KCl, 0.51 % for MgCl2 and 0.89 % for CaCl2. More example files are
|
||||
available at http://hydrochemistry.eu.
|
||||
|
||||
PHREEQC Bug-fix: Option -density c[alculate] in SOLUTION_SPREAD was
|
||||
corrected to give the iterated density of the solutions.
|
||||
|
||||
PHREEQC: A new option has been added. The viscosity of the EDL
|
||||
layer on SURFACE(s) can now be calculated and will then be used to
|
||||
modify the diffusion coefficients. It is set by adding c(alculate)
|
||||
after viscosity, for example, "-donnan 1e-8 viscosity calc".
|
||||
|
||||
PHREEQC Bug-fix: Viscosity of the EDL layer on SURFACE(s), defined with, for
|
||||
example, "-donnan 1e-8 viscosity 3", was omitted in Version 3.4.2. It is
|
||||
now re-introduced in the calculations.
|
||||
|
||||
PHREEQC Bug-fix: Basic now returns the contributions to the specific conductance
|
||||
(t_sc("H+")) and the viscosity (f_visc("H+")) only when the species is present
|
||||
in the solution. In previous versions a dummy value was returned when the
|
||||
species was predefined, but absent in the actual solution calculation.
|
||||
|
||||
PHREEQC Bug-fix: Limits for fugacity coefficients were set to be 0.01 < phi < 85 in
|
||||
Peng-Robinson calculations. The limits were removed in version 3.7 (when calculating
|
||||
H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some
|
||||
cases and calculations failed.
|
||||
|
||||
-----------------
|
||||
November 15, 2023
|
||||
-----------------
|
||||
@ -27,7 +77,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
-----------------
|
||||
June 1, 2023
|
||||
-----------------
|
||||
Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
|
||||
PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
|
||||
Methods are documented in Python style and two test cases are available, one
|
||||
of which uses every Python method that is available.
|
||||
|
||||
@ -45,27 +95,26 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
viscosity of the solution when parameters are defined for the species with -viscosity.
|
||||
Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole
|
||||
eqution, assuming that the A term is small. The fractional contribution can be negative, for
|
||||
example f_visc("K+") is usually smaller than zero.
|
||||
example f_visc("K+") is usually less than zero.
|
||||
|
||||
Bug-fix: High T/P water phi became too small. Now limit how small phi of water can be
|
||||
so that gas phase has reasonable H2O(g).
|
||||
|
||||
Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the
|
||||
first viscosity parameter was set to 0.
|
||||
|
||||
Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)22- species in
|
||||
PHREEQC.dat, fitting the activities from pitzer.dat from 0 - 200 °C, and the solubilities of
|
||||
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 °C, and the solubilities of
|
||||
mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4
|
||||
and new species Mg(SO4)22-). 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
|
||||
conductance (SC).
|
||||
conductance (SC). Example files are available at http://hydrochemistry.eu
|
||||
|
||||
Removed the NaCO3- species in PHREEQC.dat since they are not necessary for the calculation of
|
||||
the specific conductance (SC) and their origin is unknown. Defined parameters in the
|
||||
-analytical_expression, -gamma, -dw, -Vm and -viscosity for the NaHCO3 species in PHREEQC.dat,
|
||||
using the data in Appelo, 2015, Appl. Geochem. 55, 62-71. (These data were used for defining
|
||||
interaction parameters in pitzer.dat.) The parameters for the apparent volume (-Vm), the
|
||||
diffusion coefficient (-Dw) and the viscosity of CO32- and HCO3- were adapted using measured
|
||||
Removed the NaCO3- species in PHREEQC.dat since it is not necessary for the calculation of
|
||||
the specific conductance (SC) and its origin is unknown.
|
||||
|
||||
Defined parameters in the -analytical_expression, -gamma, -dw, -Vm and -viscosity for
|
||||
the NaHCO3 species in phreeqc.dat and Amm.dat, using the data in Appelo, 2015, Appl. Geochem.
|
||||
55, 62-71. (These data were used for defining interaction parameters in
|
||||
pitzer.dat.) The parameters for the apparent volume (-Vm), the diffusion
|
||||
coefficient (-Dw) and the viscosity of CO3-2 and HCO3- were adapted using measured
|
||||
data of density, conductance and viscosity of binary solutions.
|
||||
|
||||
The viscosity of the solution at P, T is now calculated and printed in the output file, and can
|
||||
@ -81,7 +130,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
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-Hückel
|
||||
theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and
|
||||
temperature effects. The coefficients are:
|
||||
temperature effects.
|
||||
|
||||
The coefficients are:
|
||||
|
||||
B = b0 + b1 exp(-b2 tC)
|
||||
|
||||
@ -99,7 +150,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
|
||||
n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI)
|
||||
|
||||
where fI averages ionic strength effects and d3 is a parameter.
|
||||
where fI averages ionic strength effects and d3 is a coefficient.
|
||||
|
||||
The coefficients are fitted on measured viscosities of binary solutions and entered
|
||||
with item -viscosity under keyword SOLUTION_SPECIES, for example for H+:
|
||||
|
||||
@ -111,8 +163,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
When the solute concentrations are seawater-like or higher, the viscosity is different
|
||||
from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat,
|
||||
the complexes of SO42- with the major cations were redefined, as noted above.
|
||||
The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients of the species, and therefore the parameters for calculating the I and T dependency of the diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- species.
|
||||
Example files are in c:\phreeqc\viscosity.
|
||||
The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients
|
||||
of the species, and therefore the parameters for calculating the I and T dependency of the
|
||||
diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32-
|
||||
species. Example files are available at http://hydrochemistry.eu.
|
||||
|
||||
Implicit calculations with option -fix_current will now account for changing concentrations in
|
||||
the boundary solutions of the column.
|
||||
@ -146,7 +200,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||
The temperature correction is always applied in multicomponent, diffusive transport and for
|
||||
calculating the viscosity.
|
||||
|
||||
The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the option is set true in TRANSPORT, item -multi_D:
|
||||
The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102).
|
||||
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
|
||||
|
||||
# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user