Modeling the Organic Carbon Oxidation and Redox Sequence under the Partial- Equilibrium Approach: a Discussion by means of a Semi-Analytical Solution

Filename: Analytical_solution.xls
File format: Excel
Description: It contains the calculation of the analytical model, programmed by means of excel. The sheet "advection" contains the calculation of the advection model and the sheet "diffusion" that of the diffusion model. The sheet "Phreeqc results" contains the results of the Phreeqc batch model (see Batch.pqi). Input data are highlighted in yellow.

Filename: Batch.pqi
File format: Phreeqc
Description: It contains the input file for the calculation of the batch model by Phreeqc. It requires the Phreeqc database file Phreeqc.dat

Filename: PEA_om_adv.pqi
File format: Phreeqc
Description: It contains the input file for the numerical calculation of the advection model by Phreeqc using the PEA (Partial Equilibrium Assumption). It requires the Phreeqc database file Phreeqc.dat

Filename: PEA_om_dif.pqi
File format: Phreeqc
Description: It contains the input file for the numerical calculation of the diffusion model by Phreeqc using the PEA (Partial Equilibrium Assumption). It requires the Phreeqc database file Phreeqc.dat

Filename: KIN_om_adv.pqi
File format: Phreeqc
Description: It contains the input file for the numerical calculation of the advection model by Phreeqc using the fully kinetic approach. It requires the Phreeqc database file PhreeqcKIN.dat

Filename: KIN_om_dif.pqi
File format: Phreeqc
Description: It contains the input file for the numerical calculation of the diffusion model by Phreeqc using the fully kinetic approach. It requires the Phreeqc database file PhreeqcKIN.dat

Filename: phreeqc.dat
File format: Phreeqc database
Description: It contains thermodynamic data for the batch model (see Batch.pqi) and the PEA models (see PEA_om_adv.pqi and PEA_om_dif.pqi). It is the default thermodynamic database of Phreeqc, dat), from which we removed ammonium to avoid the unrealistic reduction of NO3- and N2 to NH4+

Filename: phreeqcKIN.dat
File format: Phreeqc database
Description: It contains thermodynamic data for the fully kinetic models (see KIN_om_adv.pqi and KIN_om_dif.pqi). It is the default thermodynamic database of Phreeqc, dat), from which we removed the relevant equilibrium redox reaction, so that they can be treated kinetically.