Wiki
Clone wikipflotran / Depreciated / Documentation / QuickGuide / Chemistry / SurfaceComplexation
SURFACE_COMPLEXATION_RXN Card
Specifies parameters for a surface complexation reaction.
Required Cards:
- SURFACE_COMPLEXATION_RXN
- Opens the block
Optional Cards:
- EQUILIBRIUM
- Specifies equilibrium kinetic sorption.
- MULTIRATE_KINETIC
- Specifies multirate kinetic sorption. Requires RATES and SITE_FRACTION cards.
- KINETIC
- Specifies kinetic sorption.
- COMPLEX_KINETICS
- Opens a block specifying forward and backward rate constants.
- RATES <float ... float>
- Toggles on multirate kinetic sorption. Specifies kinetic rates associated with SITE_FRACTIONs. The number of RATES must match the number of SITE_FRACTIONs.
- SITE_FRACTION <float ... float>
- Specifies site fractions associated with RATES for multirate kinetic sorption. The number of SITE_FRACTIONs must match the number of RATES.
- MINERAL <string>
- The name of mineral with which the sorption site density is associated (required, but not yet linked to site density).
- MULTIRATE_SCALE_FACTOR <float>
- Floating point number that scales all rate constants for multirate kinetic sorption.
- COLLOID <string>
- Name of colloid associated with surface complexation reaction.
- ROCK_DENSITY
- Flag telling code to calculate surface site concentration based on rock density [i.e. (1-porosity)*soil_particle_density].
- SITE <string> <float>
- Name of site and site density. Units are (1) [mol/m3bulk] when no MINERAL or ROCK_DENSITY card is present, (2) [mol/kgrock] when ROCK_DENSITY is present, or (3) [mol/m3rock] when MINERAL is present. If both the ROCK_DENSITY and MINERAL cards are present, the code will key off the last card read to determine the units.
- COMPLEXES
- Opens a block listing the names of surface complexes associated with the surface complexation reaction and the surface site. These are provided by the database file.
Examples
SORPTION SURFACE_COMPLEXATION_RXN MULTIRATE_KINETIC SITE_FRACTION \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 \ 0.02 0.02 0.02 0.02 0.02 RATES \ 2.5722E-11 8.5000E-11 1.5972E-10 2.5139E-10 3.6111E-10 \ 4.9167E-10 6.4167E-10 8.1667E-10 1.0167E-09 1.2472E-09 \ 1.5111E-09 1.8111E-09 2.1528E-09 2.5389E-09 2.9722E-09 \ 3.4722E-09 4.0278E-09 4.6667E-09 5.3889E-09 6.2222E-09 \ 7.1389E-09 8.1944E-09 9.3611E-09 1.0722E-08 1.2278E-08 \ 1.4028E-08 1.6056E-08 1.8389E-08 2.1056E-08 2.4139E-08 \ 2.7750E-08 3.1944E-08 3.6944E-08 4.2778E-08 4.9444E-08 \ 5.7778E-08 6.7778E-08 8.0000E-08 9.5000E-08 1.1389E-07 \ 1.3806E-07 1.6944E-07 2.1111E-07 2.6861E-07 3.5000E-07 \ 4.7778E-07 6.8611E-07 1.0778E-06 2.0278E-06 6.6944E-06 MULTIRATE_SCALE_FACTOR 1000.d0 MINERAL Kaolinite SITE >SiOH 0.00636 COMPLEXES >SiOUO3H3++ >SiOUO3H2+ >SiOUO3H >SiOUO3- >SiOUO2(OH)2- / / SURFACE_COMPLEXATION_RXN EQUILIBRIUM MINERAL Kaolinite SITE >FeOH 0.00636 COMPLEXES >FeOHUO3 >FeOHUO2++ / / SURFACE_COMPLEXATION_RXN EQUILIBRIUM MINERAL Kaolinite SITE >AlOH 0.00636 COMPLEXES >AlOUO2+ / / END
Updated