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Added documentation for electro-migration at top of RELEASE.TXT file.
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12547 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst
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RELEASE.TXT
126
RELEASE.TXT
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Version @PHREEQC_VER@: @PHREEQC_DATE@
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Version @PHREEQC_VER@: @PHREEQC_DATE@
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The effect of an electrical field on multicomponent diffusion (electro-migration) is
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calculated with the Nernst-Planck equation if one of the 2 column end-cell solutions has
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a potential different from 0 (SOLUTION 0, SOLUTION cells + 1). For examples of electro-
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migration, see http://www.hydrochemistry.eu/exmpls/electro_dif.html.
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A number of new features have been implemented for electro-migration.
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(1) The electric potential can be defined in keyword SOLUTION:
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SOLUTION 1
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-potential 3 # Volt
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(2) The electric current in a column experiment can be defined in keyword TRANSPORT:
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TRANSPORT
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-current 1e-3 # Ampere
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(3) When using -multi_d and -interlayer_d in TRANSPORT, the
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porosity for calculating interlayer diffusion is added to the porosity
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defined with -porosities or -multi_d. For example:
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-porosities 0.3 0.29 0.28 ...
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-multi_d true 1e-9 0.3 0.05 1.0 false
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-interlayer_d true 0.07 0.01 250
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The total porosities will be 0.37, 0.36, 0.35, ... in cells 1, 2, 3, ...
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In previous versions, the interlayer porosity was subtracted from the porosity
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defined with -multi_d.
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(4) If the properties in a regular column (surface areas, lengths, double layers,
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tortuosities, diffusion coefficients) are different for the two cells, the harmonic mean
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is used for calculating the mass transfer (Appelo et al., 2010, Geochim. Cosmochim. Acta
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74, 1201-1219).
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(5) The following Basic functions have been added:
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CURRENT_A # the current through the column, amps.
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POT_V # potential in a cell, volts.
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T_SC("Cl-") # The transport- or transference-number of the ion, equal to the
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# fraction of the specific conductance contributed by the species(-).
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VISCOS # At present, returns the viscosity of a pure water solution, same as
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# VISCOS_0, milliPascal second.
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VISCOS_0 # Returns the viscosity of a pure water solution at current conditions
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# milliPascal second.
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(6) A temperature damping factor and two parameters for ionic strength dependence were added for
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the calculation of the diffusion coefficient of a solute species:
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SOLUTION_SPECIES
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H+ = H+
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-dw 9.31e-9 763 0.46 1e-10
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where the first number is the diffusion coeficient at 25 C, and the second number is a damping
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factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
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1997, Ind. Chem. Eng. Res. 36, 1932–1943:
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Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos).
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The ionic strength correction is as follows:
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Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
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---------
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svn 12545
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---------
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PHREEQC: Added Basic function TITLE, which returns the last TITLE keyword definition (with
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Version 3.3.11: March 10, 2017 (svn 12540)
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Version 3.3.11: March 10, 2017 (svn 12540)
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---------
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---------
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svn 12480
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svn 12480
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@ -30,8 +99,8 @@ Version 3.3.11: March 10, 2017 (svn 12540)
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svn 12439
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svn 12439
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---------
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---------
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PHREEQC: Error check that the same element name was not used for
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PHREEQC: Error check that the same element name was not used for
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both a SURFACE and and EXCHANGEr, which caused a NULL pointer. Some variables in the unknown
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both a SURFACE and and EXCHANGEr, which caused a NULL pointer.
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structure are now initialized.
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Some variables in the unknown structure are now initialized.
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---------
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---------
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svn 12319
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svn 12319
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@ -279,33 +348,44 @@ Version 3.3.5 (10806): February 3, 2016
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# mobile (here = 0.3) and immobile (here = 0.1) porosities
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# mobile (here = 0.3) and immobile (here = 0.1) porosities
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# defined with -stagnant are used.
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# defined with -stagnant are used.
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The electric potential can be defined in keyword SOLUTION:
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---------
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-potential 3 # Volt
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svn 10770
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---------
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IPhreeqc: Added optional argument sl to GetSelectedOutputValue in Fortran. The revised method
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is as follows, where sl is a new optional argument.
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The effect of an electrical field on multicomponent diffusion (electro-migration) is calculated with
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CHARACTER(LEN=40) :: sv
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the Nernst-Planck equation if one of the 2 column end-cell solutions has a potential different from 0
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status = GetSelectedOutputValue(id, i, j, vt, dv, sv, sl)
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(SOLUTION 0, SOLUTION cells + 1). For examples of electro-migration, see
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http://www.hydrochemistry.eu/exmpls/electro_dif.html
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Added special BASIC functions for obtaining parameters calculated in electro-migration:
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In the example, if the character string generated in IPhreeqc and stored in sv is 40 characters or
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CURRENT_A # the current (A) through the column
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less, the value of sl will be 0. If the character string generated in IPhreeqc was greater than
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POT_V # potential (V) in a cell
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40 characters, the truncated string is stored in sv, but the value of sl will contain the length
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of the string before truncation.
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If the properties in a regular column (surface areas, lengths, double layers,
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---------
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tortuosities, diffusion coefficients) are different for the two cells, the harmonic
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svn 10668
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mean is used for calculating the mass transfer (Appelo et al., 2010, Geochim. Cosmochim.
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---------
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Acta 74, 1201-1219).
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All programs: Now using Jenkins for continuous integration.
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A temperature damping factor was added for the temperature effect of viscosity on the diffusion
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---------
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coefficient of a solute species:
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svn 10664
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---------
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PHREEQC: Erroneous input could cause a segmentation fault for surfaces
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related to minerals or kinetics.
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SOLUTION_SPECIES
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---------
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H+ = H+
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svn 10644
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-dw 9.31e-9 831 # Dw(TK) = 9.31e-9 * exp(831 / TK - 831 / 298.15) * TK * 0.89 / (298.15 * viscos)
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---------
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PHREEQC: Minor format change for specific conductance.
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The equation was proposed by Smolyakov, according to Anderko and Lencka, 1997, Ind. Chem. Eng. Res.
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36, 1932–1943.
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---------
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svn 10640
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---------
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PhreeqcRM: Advection example in C and C++ had wrong MPI type for integer transfers.
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Example code in documentation also had wrong MPI type for some integer transfers.
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Integer transfers in Fortran should use MPI_INTEGER, while integer transfers in
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C and C++ should use MPI_INT.
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svn 10632
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svn 10632
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---------
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