Premium
Modeling the Organic Carbon Oxidation and Redox Sequence Under the Partial‐Equilibrium Approach: A Discussion by Means of a Semi‐Analytical Solution
Author(s) -
Saaltink Maarten W.,
RodríguezEscales Paula
Publication year - 2022
Publication title -
water resources research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.863
H-Index - 217
eISSN - 1944-7973
pISSN - 0043-1397
DOI - 10.1029/2021wr031194
Subject(s) - redox , decoupling (probability) , advection , spurious relationship , carbon fibers , sequence (biology) , chemistry , diffusion , kinetics , thermodynamics , computer science , inorganic chemistry , physics , algorithm , biochemistry , control engineering , machine learning , composite number , engineering , quantum mechanics
In this work, we have developed a semi‐analytical solution for organic carbon oxidation coupled to the reduction‐oxidation sequence assuming the Partial Equilibrium Approach (PEA) and using the decoupling procedure of De Simoni et al. (2005), https://doi.org/10.1029/2005WR004056 . Our solution was applied to two very simple cases. The first assumes only advective transport and the second only diffusive transport. Comparison with a numerical solution showed the adequacy of our analytical solution to be implemented in several scenarios, for example, in organic carbon oxidation in the unsaturated zone or in highly heterogeneous advective domains. We found that for the diffusion case the PEA produced spurious reactions, such as oxidation of N 2 by O 2 when compared with an approach using full kinetics. These reactions do not occur in the advection case. An analysis with the semi‐analytical solution revealed that they are the result of a combination of diffusive fluxes and the fact that the PEA assumes the electron acceptors to react with each other in equilibrium. Our analytical solutions are capable to quantify this shortcoming, becoming a tool to validate numerical models using PEA to describe organic carbon oxidation.