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phreeqc3-doc/Phreeqc_3_2013_manual_fromPDF.docx
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@ -1,4 +1,169 @@
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Version @PHREEQC_VER@: @PHREEQC_DATE@
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-----------------
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May 3, 2024
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-----------------
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PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items.
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-dw Dw(25C) dw_T a a2 visc a3 a_v_dif
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where,
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Dw(25C)—Tracer diffusion coefficient for the species at 25 °C, m 2 /s.
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dw_T—Temperature dependence for diffusion coefficient.
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a—Debye-Huckel ion size.
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a2—exponent.
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Visc—Viscosity exponent.
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a3—Ionic strength exponent.
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A_v_dif—Exponent for (viscosity_0/viscosity).
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The diffusion coefficient is calculated as follows:
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Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
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ka = DH_B * a2 * I0.5/ (1 + a3)
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av = (viscos_0/viscos)a_v_diff
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ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka))
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Dw = Dw * ff
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Where T is temperature in Kelvin, DH_B is the Debye-Huckel B parameter,
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I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is
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the viscosity of the solution at T, DH_A is the Debye-Huckel A parameter,
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and z is the charge on the species,the viscosity of the solution.
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See Robinson and Stokes, 2002, Chpt 11 for examples.
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The Dw and a_v_dif can be set in a USER_ program with
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setdiff_c("name", Dw, a_v_dif), for example:
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10 print setdiff_c("H+", 9.31e-9, 1).
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The diffusion coefficient of H+ is handled differently with
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Falkenhagen equations.
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-----------------
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May 3, 2024
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-----------------
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PHREEQC: The ionic strength correction is for electromigration calculations
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(Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter
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option is set to true for -multi_D in TRANSPORT:
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-multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion
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true/false, multicomponent diffusion is used,
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default tracer diffusion coefficient (used in case -dw is not defined for a species),
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porosity (por = 0.3),
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limiting porosity (0.05) below which diffusion stops,
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exponent n (1.0) used in calculating the effect of tortuosity on the
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porewater diffusion coefficient Dp = Dw * por^n,
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true/false: correct Dw for ionic strength (false by default).
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-----------------
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May 3, 2024
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-----------------
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Database: Added new database phreeqc_rates.dat. The database augments
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phreeqc.dat with rate parameters from Palandri and Kharaka (2004),
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Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only
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Albite and quartz), and Hermanska, Voigt, Marieni, Declercq,
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and Oelkers (2023). Parameters are defined in data blocks
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RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA.
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All minerals with rate parameters have been added in a PHASES
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data block. Example RATES definitions using the different RATE_PARAMETERS_
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parameters are provided for Albite and Quartz.
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-----------------
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April 27, 2024
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-----------------
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Databases: Added new keyword data block MEAN_GAMMAS. Each line
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of the data block defines how to calculate the mean activity
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coefficient for a salt with a series of pairs of
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aqueous species and stoichiometric coefficient. Phreeqc.dat,
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Amm.dat, pitzer.dat, and phreeqc_rates.dat have this data block.
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MEAN_GAMMAS
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MgCl2 Mg+2 1 Cl 2
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A new Basic function MEANG will calculate mean activity coefficients
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for salts listed in the MEAN_GAMMAS data block.
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10 g_MgCl2 = MEANG("MgCl2")
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-----------------
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April 27, 2024
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-----------------
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PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD,
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and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and
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RATE_HERMANSKA
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RATE_PARAMETERS_PK
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# Acid Neutral Base
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# log K E n(H+) log K E log K E n(OH-)
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# ======== ======== ======== ======== ======== ======== ======== ========
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Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4
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# Acid Neutral P_CO2
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# log K E n(H+) log K E log K E n(P_CO2) Table
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# ======== ======== ======== ======== ======== ======== ======== ======== ========
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calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2)
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# Acid and Fe+3 Neutral and O2 Base
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# log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table
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# ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ========
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pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2
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Three rate equations from Palandri and Kharaka (2004) can be entered. Most minerals use
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use the first form above with 8 parameters. Table 33 has a term for CO2 as in
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the calcite example above; parameters from table 33 are identified with a 33 in the 9th
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field following 8 parameters. Table 35 has additional terms and data from this table
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is identified with 35 in field 11 following 10 rate parameters. The rates for the
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the minerals listed in the data block can be calculated with the Basic function RATE_PK.
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The calculated rate does not include factors for surface area or affinity.
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10 rate = RATE_PK("Calcite")
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RATE_PARAMETERS_SVD
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# Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5
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# H+ H2O CO2 Org_acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula
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# ====== ====== ====== ========= ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ===== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ======= ======
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Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8
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Rate parameters from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019)
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can be specified with the RATE_PARAMETERS_SVD data block. A total of 31 parameters
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are entered for each mineral. The rates for minerals minerals listed in the data
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block can be calculated with the Basic function RATE_SVD. The calculated rate does
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not include factors for surface area or affinity.
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10 rate = RATE_SVD("Albite")
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RATE_PARAMETERS_HERMANSKA
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# Acid mechanism Neutral mechanism Basic mechanism
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# logk25 Aa Eaa n(H+) logk25 Ab Eab logk25 Ac Eac n(OH) # Formula
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# ======== ========= ======== ======== ======== ========= ======== ======== ========= ======== ======== =========================================
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# Amphiboles
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Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 0 0 0 0
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Rate parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023) can
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be specified with the RATE_PARAMETERS_HERMANSKA data block. A total of 11 parameters
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are entered for each mineral. The rates for minerals listed in the data block can
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be calculated with the Basic function RATE_HERMANSKA. The calculated rate does not
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include factors for surface area or affinity.
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10 rate = RATE_HERMANSKA("Anthophyllite")
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-----------------
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April 21, 2024
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-----------------
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PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as
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GET and PUT, except the first argument is a character string. You may
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one or more indices as needed to identify the value that is put or
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gotten.
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PUT$("MgCl2", 1, 1, 1)
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x$ = GET$(1, 1, 1)
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-----------------
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April 19, 2024
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-----------------
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DATABASE: Kinec.v2.dat is a new llnl.dat style database from the
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CarbFix2 and GECO projects that is included in new distributions of
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PHREEQC. This database contains the parameters for calculating mineral
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dissolution rates for primary and secondary silicate minerals using the
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equations and parameters reported by Hermanska et al. (2022, 2023)
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and dissolution rates for other non-silicate mineral systems using the
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equations and parameters reported by Oelkers and Addassi (2024, in
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preparation).
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-----------------
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April 15, 2024
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-----------------
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@ -15,15 +180,6 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
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-----------------
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March 25, 2024
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-----------------
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DATABASES phreeqc.dat and Amm.dat: Three CALCULATE_VALUES definitions for
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calculating the kinetic dissolution of silicate minerals have been defined
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that can be invoked by copying a line of numbers from tables in Palandri
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and Kharaka (2004), Sverdrup et al. (2019), or Hermanská et al. (2022,
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2023). The CALCULATE_VALUES definitions are included in the databases and
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can be used in RATES definitions. Rate definitions Albite_PK, Albite_Svd,
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and Albite_Hermanska in the databases use the CALCULATE_VALUES definitions.
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More details are available at https://hydrochemistry.eu/ph3/release.html.
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DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the
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specific conductance can now be done with a Debye-Hückel-Onsager equation
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that has both the electrophoretic and the relaxation term. (The standard
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@ -1553,7 +1709,7 @@ Version 3.6.1: January 7, 2020
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Eliminated prints of Total Carbon and Total CO2 in
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"Description of solution" when values are zero.
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Pring and punch of cells in transport calculations with
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Print and punch of cells in transport calculations with
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stagnant zones follows the order of the cell numbers.
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Enabled multicomponent diffusion among boundary and stagnant
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