Reaction Sandbox for Electrochemical Fenton-Like System

[PEGGY NGUYEN]

Hi, does anyone have recommendations for which .F90 to use for an electrochemical Fenton-like system (electrolytic cell) such as:

  Electrochemical Fenton-like System

 

   Reduction

                                    H₂O, UV, Electron Donor

      Fe³⁺(s) + e^-                         →                        Fe²⁺(aq)                        (anode⁾

      Mn³⁺ (s) + e^-                             →                        Mn²⁺ (aq)             (anode)

 

   Water Splitting at Anodes

                          anode

      2H₂O (l)       →     O₂(g) + 4H⁺(aq) + 4e^-

 

   Oxidation of PCE (Pierri, 2016)

     C₂Cl₄ (PCE) + H⁺(aq) + e^-             →        C₂HCl₃ + Cl^- (aq)

     C₂HCl₃ + e^-                                    →        CHCl + CCl₂

     CHCl + CCl₂ + H⁺(aq) + Cl^-(aq)   →        C₂H₄Cl₂ + CH₂Cl₂    (DCE and DCM)

  

   Electrochemical Reductive Dechlorination (Pierri, 2016; Lei et al, 2019)

                               
                                                                     anodes/cathodes

     C₂H₄Cl₂  + O₂  (cathode)           →             2CO₂ + 2H⁺ + 2Cl^-  + H₂O

     CH₂Cl₂   +  O₂ (cathode)            →             CO₂ + 2H⁺ +2 Cl^-

     (could also occur with earlier daughter products)

Thank you,

Peggy Nguyen

[Hammond, Glenn E]

Peggy,

 

Before choosing a reaction in PFLOTRAN, you will need to decide whether the reaction is microbially mediated or solely a general kinetic reaction. I know that that does not help much, but there are decisions regarding the chemical conceptual model that need to be made before one can recommend which reactions to use. I suspect that you want to use Michaelis-Menton kinetics (multiplicative Monod) for microbially mediated reactions.  E.g.

 

https://www.sciencedirect.com/science/article/pii/S0167564802801319

 

After you have made that decision (i.e., you know the rate expression or mathematical expression for calculating the rate), you will need data regarding reaction parameters.

 

Glenn

 

From: pflotra...@googlegroups.com <pflotra...@googlegroups.com> on behalf of PEGGY NGUYEN <pngu...@g.ucla.edu>
Date: Wednesday, May 7, 2025 at 5:53 AM
To: pflotran-users <pflotra...@googlegroups.com>
Subject: [pflotran-users: 8384] Reaction Sandbox for Electrochemical Fenton-Like System

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