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# a list of physical-chemical constants used in AquaEnv
PhysChemConst <- list(
R = 83.14472, # (bar*cm3)/(mol*K) the gas constant (corrected after Lewis1998, in Millero1995: R = 83.131; digits extended after DOE1994, Dickson2007)
F = 96485.3399, # C/mol the Faraday constant (charge per mol of electrons) (N_A*e-) (Dickson2007)
uMolToMol = 1e-6, # conversion factor from umol to mol
absZero = -273.15, # absolute zero in degrees centigrade
e = 79, # relative dielectric constanf of seawater (Zeebe2001)
K_HNO2 = 1.584893e-3, # dissociation constant of HNO2: mol/l, NBS pH scale, hybrid constant (Riordan2005)
K_HNO3 = 23.44, # dissociation constant of HNO3: assumed on mol/kg-soln and free pH scale, stoichiometric constant (Soetaert pers. comm.)
K_H2SO4 = 100, # dissociation constant of H2SO4: assumed on mol/kg-soln and free pH scale, stoichiometric constant (Atkins1996)
K_HS = 1.1e-12 # dissociation constant of HHS: assumed on mol/kg-soln and free pH scale, stoichiometric constant (Atkins1996)
)
# a list of technical constants used in AquaEnv
Technicals <- list(
Haccur = 1e-12, # accuracy for iterative (Follows2006) pH calculations (max. deviation in [H+])
Hstart = 1e-8, # start [H+] for an iterative pH calculation
maxiter = 100, # maximum number of iterations for iterative (Follows2006) pH calculation method as well as for the application of the standard R function uniroot
unirootinterval = c(1e-18, 1), # the interval (in terms of [H+]) for pH calculation using the standard R function uniroot
uniroottol = 1e-20, # the interval (in terms of [H+]) for pH calculation using the standard R function uniroot
epsilon_fraction = 0.1, # fraction of disturbance for the numerical calculation of derivatives of TA with respect to changes in the dissociation constants
revelle_fraction = 1e-5 # fraction of disturbance for the numerical calculation of the revelle factor
)
# coefficients for the pressure correction of dissociation constants and solubility products (Millero1995 WITH CORRECTIONS BY Lewis1998 (CO2Sys)!!!!!!)
DeltaPcoeffs <- data.frame(
K_HSO4 = c(-18.03, 0.0466, 0.3160e-3,- 4.53, 0.0900,0),
K_HF = c( -9.78,-0.0090,-0.9420e-3,- 3.91, 0.0540,0),
K_CO2 = c(-25.50, 0.1271, 0.0000e-3,- 3.08, 0.0877,0),
K_HCO3 = c(-15.82,-0.0219, 0.0000e-3, 1.13,-0.1475,0),
K_W = c(-25.60, 0.2324,-3.6246e-3,- 5.13, 0.0794,0),
K_BOH3 = c(-29.48, 0.1622, 2.6080e-3,- 2.84, 0.0000,0),
K_NH4 = c(-26.43, 0.0889,-0.9050e-3,- 5.03, 0.0814,0),
K_H2S = c(-14.80, 0.0020,-0.4000e-3, 2.89, 0.0540,0),
K_H3PO4 = c(-14.51, 0.1211,-0.3210e-3,- 2.67, 0.0427,0),
K_H2PO4 = c(-23.12, 0.1758,-2.6470e-3,- 5.15, 0.0900,0),
K_HPO4 = c(-26.57, 0.2020,-3.0420e-3,- 4.08, 0.0714,0),
K_SiOH4 = c(-29.48, 0.1622, 2.6080e-3,- 2.84, 0.0000,0), # same as K_BOH3
K_SiOOH3 = c(-29.48, 0.1622, 2.6080e-3,- 2.84, 0.0000,0), # same as K_BOH3
Ksp_calcite = c(-48.76, 0.5304, 0.0000e-3,-11.76, 0.3692,0),
Ksp_aragonite = c(-45.96, 0.5304, 0.0000e-3,-11.76, 0.3692,0)
)
# mean molecular mass of key chemical species in seawater in g/mol (DOE1994, Dickson2007)
MeanMolecularMass <- data.frame(
Cl = 35.453,
SO4 = (32.065+4*(15.999)),
Br = 79.904,
F = 18.998,
Na = 22.990,
Mg = 24.3050,
Ca = 40.078,
K = 39.098,
Sr = 87.62,
B = 10.811
)
# concentrations of key chemical species in seawater, relative with respect to chlorinity (DOE1994)
ConcRelCl <- data.frame(
Cl = 0.99889,
SO4 = 0.1400,
Br = 0.003473,
F = 0.000067,
Na = 0.55661,
Mg = 0.06626,
Ca = 0.02127,
K = 0.0206,
Sr = 0.00041,
B = 0.000232
)
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