From 78734c68e6c21be6ca0847ab2abe5a07924f2ba8 Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Fri, 10 Mar 2017 19:42:59 +0000 Subject: [PATCH] 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 --- RELEASE.TXT | 126 ++++++++++++++++++++++++++++++++++++++++++---------- 1 file changed, 103 insertions(+), 23 deletions(-) diff --git a/RELEASE.TXT b/RELEASE.TXT index 4e1ce839..1e2098bc 100644 --- a/RELEASE.TXT +++ b/RELEASE.TXT @@ -1,5 +1,74 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ + The effect of an electrical field on multicomponent diffusion (electro-migration) is + calculated with the Nernst-Planck equation if one of the 2 column end-cell solutions has + a potential different from 0 (SOLUTION 0, SOLUTION cells + 1). For examples of electro- + migration, see http://www.hydrochemistry.eu/exmpls/electro_dif.html. + + A number of new features have been implemented for electro-migration. + + (1) The electric potential can be defined in keyword SOLUTION: + + SOLUTION 1 + -potential 3 # Volt + + + (2) The electric current in a column experiment can be defined in keyword TRANSPORT: + + TRANSPORT + -current 1e-3 # Ampere + + (3) When using -multi_d and -interlayer_d in TRANSPORT, the + porosity for calculating interlayer diffusion is added to the porosity + defined with -porosities or -multi_d. For example: + + -porosities 0.3 0.29 0.28 ... + -multi_d true 1e-9 0.3 0.05 1.0 false + -interlayer_d true 0.07 0.01 250 + + The total porosities will be 0.37, 0.36, 0.35, ... in cells 1, 2, 3, ... + In previous versions, the interlayer porosity was subtracted from the porosity + defined with -multi_d. + + (4) If the properties in a regular column (surface areas, lengths, double layers, + tortuosities, diffusion coefficients) are different for the two cells, the harmonic mean + is used for calculating the mass transfer (Appelo et al., 2010, Geochim. Cosmochim. Acta + 74, 1201-1219). + + (5) The following Basic functions have been added: + + CURRENT_A # the current through the column, amps. + POT_V # potential in a cell, volts. + T_SC("Cl-") # The transport- or transference-number of the ion, equal to the + # fraction of the specific conductance contributed by the species(-). + VISCOS # At present, returns the viscosity of a pure water solution, same as + # VISCOS_0, milliPascal second. + VISCOS_0 # Returns the viscosity of a pure water solution at current conditions + # milliPascal second. + + + (6) A temperature damping factor and two parameters for ionic strength dependence were added for + the calculation of the diffusion coefficient of a solute species: + + SOLUTION_SPECIES + H+ = H+ + -dw 9.31e-9 763 0.46 1e-10 + + 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, + 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). + + The ionic strength correction is as follows: + 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))) + + --------- + svn 12545 + --------- + PHREEQC: Added Basic function TITLE, which returns the last TITLE keyword definition (with + + Version 3.3.11: March 10, 2017 (svn 12540) --------- svn 12480 @@ -30,8 +99,8 @@ Version 3.3.11: March 10, 2017 (svn 12540) svn 12439 --------- PHREEQC: Error check that the same element name was not used for - both a SURFACE and and EXCHANGEr, which caused a NULL pointer. Some variables in the unknown - structure are now initialized. + both a SURFACE and and EXCHANGEr, which caused a NULL pointer. + Some variables in the unknown structure are now initialized. --------- svn 12319 @@ -279,33 +348,44 @@ Version 3.3.5 (10806): February 3, 2016 # mobile (here = 0.3) and immobile (here = 0.1) porosities # defined with -stagnant are used. - The electric potential can be defined in keyword SOLUTION: - -potential 3 # Volt + --------- + svn 10770 + --------- + IPhreeqc: Added optional argument sl to GetSelectedOutputValue in Fortran. The revised method + is as follows, where sl is a new optional argument. - The effect of an electrical field on multicomponent diffusion (electro-migration) is calculated with - the Nernst-Planck equation if one of the 2 column end-cell solutions has a potential different from 0 - (SOLUTION 0, SOLUTION cells + 1). For examples of electro-migration, see - http://www.hydrochemistry.eu/exmpls/electro_dif.html + CHARACTER(LEN=40) :: sv + status = GetSelectedOutputValue(id, i, j, vt, dv, sv, sl) - Added special BASIC functions for obtaining parameters calculated in electro-migration: - CURRENT_A # the current (A) through the column - POT_V # potential (V) in a cell + In the example, if the character string generated in IPhreeqc and stored in sv is 40 characters or + less, the value of sl will be 0. If the character string generated in IPhreeqc was greater than + 40 characters, the truncated string is stored in sv, but the value of sl will contain the length + of the string before truncation. - If the properties in a regular column (surface areas, lengths, double layers, - tortuosities, diffusion coefficients) are different for the two cells, the harmonic - mean is used for calculating the mass transfer (Appelo et al., 2010, Geochim. Cosmochim. - Acta 74, 1201-1219). + --------- + svn 10668 + --------- + All programs: Now using Jenkins for continuous integration. - A temperature damping factor was added for the temperature effect of viscosity on the diffusion - coefficient of a solute species: + --------- + svn 10664 + --------- + PHREEQC: Erroneous input could cause a segmentation fault for surfaces + related to minerals or kinetics. -SOLUTION_SPECIES -H+ = H+ - -dw 9.31e-9 831 # Dw(TK) = 9.31e-9 * exp(831 / TK - 831 / 298.15) * TK * 0.89 / (298.15 * viscos) - - The equation was proposed by Smolyakov, according to Anderko and Lencka, 1997, Ind. Chem. Eng. Res. - 36, 1932–1943. + --------- + svn 10644 + --------- + PHREEQC: Minor format change for specific conductance. + --------- + svn 10640 + --------- + PhreeqcRM: Advection example in C and C++ had wrong MPI type for integer transfers. + Example code in documentation also had wrong MPI type for some integer transfers. + Integer transfers in Fortran should use MPI_INTEGER, while integer transfers in + C and C++ should use MPI_INT. + --------- svn 10632 ---------