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Merge commit '49025090cb56cf274d1259d13ee8f5022e329a93'

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Scott R Charlton 2018-08-01 18:27:28 -06:00
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Version @PHREEQC_VER@: @PHREEQC_DATE@
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June 24, 2018
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PHREEQC:
Made the solid solution calculation with the Pitzer-model similar to the numerical
derivatives used in ion-association calculations.
Bug-fix for porosities, which could be set incorrectly when porosities were not
defined in TRANSPORT simulations with more cells than before.
Modified the diffusion properties for (possible) boundary cells in stagnant
calculations with enhanced transport through a Donnan layer. In version 3.4.2,
the harmonic mean of all the diffusional properties was introduced for all the
stagnant cells. However, many models use cell 3 and cell [2 + stagnant cells]
as outer, well-mixed reservoir solutions, and diffusion is then determined by
the properties of the boundary cells in the column (similar to the regular column,
where cells 0 and [cells + 1] are well-mixed). If cells 3 and [2 + stagnant cells]
are without a surface with a Donnan layer, they are taken as well-mixed now.
Thus:
--cell 3 without donnan layer, cell 4 with a donnan layer: diffusion is determined
by the properties of cell 4.
--cell 3 without donnan layer, cell 4 without a donnan layer: diffusion is determined
by the harmonic mean of the properties of cells 3 & 4.
PHREEQC's choice can be manipulated, adding a surface with a very small number of sites
and a tiny Donnan layer in cell 3 and/or the cells it diffuses into, and similar
for cell [2 + stagnant cells]. See example opa_col3.phr (http://www.hydrohemistry.eu).
A Donnan layer on SURFACEs can now be calculated with the Pitzer database.
Bug-fixes for option -numerical_derivatives in KNOBS, setting it true may
improve convergence of donnan layer calculations
(for example, try it in http://www.hydrochemistry.eu/exmpls/membrane.phr).
Overall iterations (this is, all the calls to CLI in a reaction step) are
printed in the output file if different from the iterations in the final set.
It can be USER_PRINTED/PUNCHED with the variable 'iterations'.
Streamlined the output of -debug_prep in KNOBS. Added options
-debug_mass_balance (total moles of elements), and -debug_mass_action
(species data: log_k, dz, reaction stoichiometry).
The numbers in the matrix for CLI can be inspected in
my_array[row * (count_unknowns + 1) + col].
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May 1, 2018
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PhreeqcRM: Added new methods to retrieve log10 activity coefficients
of aqueous species: GetSpeciesLog10Gammas(lg) (C++) and
RM_GetSpeciesLog10Gammas(lg) (C++ and Fortran).
See documentation of PhreeqcRM in download distributions
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April 28, 2018
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PHREEQC: Fixed bugs and inconsistencies (between RK and CVODE) when using
REACTION and KINETICS simultaneously.
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April 28, 2018
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DATABASE: Updated to latest version of core10.dat by Marc Neveu, which fixed
a couple errors in the database.
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March 9, 2018
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