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Tony's changes Mar 15, 2024

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David Parkhurst 2024-03-15 15:32:39 -06:00
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kinetic_rates.dat
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@ -1,7 +1,6 @@
# Subroutines for calculating mineral dissolution rates from Palandri and Kharaka (2004) and Sverdrup et al. (2019). # Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023.
# It facilitates to use the kinetic rates for various minerals compiled by these authors.
# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. # Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters.
# The data are entered in a KINETICS block with -parms. For example: # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13:
# KINETICS 1 # KINETICS 1
# Albite_PK # Albite_PK
@ -17,12 +16,12 @@
# RATES # RATES
# Albite_PK # Palandri and Kharaka, 2004 # Albite_PK # Palandri and Kharaka, 2004
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
# 20 put(affinity, -99, 1) # store number in memory # 20 put(affinity, -99, 1) # store value in memory
# 30 for i = 2 to 11 : put(parm(i), -99, i) : next i # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i
# 40 SAVE calc_value("Palandri_rate") # 40 SAVE calc_value("Palandri_rate")
# -end # -end
# For an example file using the rates, see: kinetic_rates.phr # For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html
# References # References
# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. # Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
@ -32,6 +31,9 @@
CALCULATE_VALUES CALCULATE_VALUES
Palandri_rate Palandri_rate
# in KINETICS, define 11 parms:
# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH
# parm number 1 2 3, 4 5 6, 7 8, 9 10 11
10 affinity = get(-99, 1) # retrieve number from memory 10 affinity = get(-99, 1) # retrieve number from memory
20 20
30 REM # specific area m2/mol, surface roughness 30 REM # specific area m2/mol, surface roughness
@ -60,6 +62,9 @@ Palandri_rate
-end -end
Sverdrup_rate Sverdrup_rate
# in KINETICS, define 34 parms:
# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\
# (TABLE 3): 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
10 affinity = get(-99, 1) 10 affinity = get(-99, 1)
20 20
30 REM # specific area m2/mol, surface roughness 30 REM # specific area m2/mol, surface roughness
@ -116,6 +121,9 @@ Sverdrup_rate
-end -end
Hermanska_rate Hermanska_rate
# in KINETICS, define 14 parms:
# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc
# (Note that logk25 values are not used, they were transformed to A's.)
10 affinity = get(-99, 1) # retrieve number from memory 10 affinity = get(-99, 1) # retrieve number from memory
20 20
30 REM # specific area m2/mol, surface roughness 30 REM # specific area m2/mol, surface roughness