HYDROGEOCHEM-Reactive Chemical Transport Controlled by Kinetic & Equilibrium Reactions
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486/Pentium
Résumé :
HYDROGEOCHEM
Reactive Chemical Transport Controlled by Kinetic & Equilibrium Reactions
HYDROGEOCHEM 2 is a coupled model of HYDROlogic transport and GEOCHEMical reaction in saturated-unsaturated media. HYDROGEOCHEM 2 comprises two basic modules; the transport module and the geochemical ration module. The Transport module is designed to simulate: (1) transient and/or steady-state transport of Ns aqueous components, (2) transient and/or steady-state mass balance of Ns adsorbent components and NSITE ion-exchange sites. The geochemical reaction module is designed to compute the species distribution of N(=Na+Ns) component species, (Mx-Kx) equilibrium controlled complexed species, (My-Ky) equilibrium-controlled species, Ky kinetic-controlled adsorbed species, (Mz-Kz) equilibrium-controlled ion-exchanged species, Kz kinetic-controlled ion exchange species, (Mp-Kp) Equilibrium potentially precipitated species, and Kp kinetic controlled precipitated species. The two modules are solved iteratively with three options: (1) a complete iteration, (2) an operation splitting, and (3) a predictor-corrector method. The transport includes advection, dispersion/ diffusion and slight deformation, In the geochemical reaction module, nine types of reactions are included to generate the aforementioned eight types of product species. The nine types of reactions are:
• Elementary equilibrium complexion reaction: reactions are any number of aqueous components and the product is an equilibrium-controlled complexed species.
• Elementary Kinetic complexation reaction: reactants are any number of aqueous components and the product is a kinetic-controlled complexed species.
• Elementary equilibrium adsorption/decoration reaction: reactants are any number of aqueous and adsorbed components, and the product is an equilibrium-controlled adsorbed species.
• Elementary kinetic adsorption/desorption reaction: reaction are any number of aqueous and adsorbed components, and the product is a kinetic-controlled adsorbed species.
• Elementary equilibrium ion-exchange reaction: reactants are one of the aqueous and complexed species and of the ion-exchanges species, and the products are one of the equilibrium-controlled ion-exchanges species and one of the aqueous and complexed species.
• Elementary kinetic ion-exchange reaction: reactants are one of the aqueous and complexed and one of the ion-exchanges species and the products are one of the kinetic-controlled ion-exchanged species and one of the aqueous and complexed species.
• Elementary equilibrium precipitation/dissolution reaction: reactions are aqueous components and the products are an equilibrium-components and the product is an equilibrium-controlled precipitated species.
• Elementary kinetic precipitation/dissolution reaction: Reactions are aqueous components and the product is a kinetic-controlled precipitated species.
• Parallel kinetic reaction: reactants and the products can involve all species.
HYDROGEOCHEM 2 is the only commercially available model for the simulation of reactive multispecies –multicomponent chemical transport controlled by the both kinetic and equilibrium reactions.
Reactive Chemical Transport Controlled by Kinetic & Equilibrium Reactions
HYDROGEOCHEM 2 is a coupled model of HYDROlogic transport and GEOCHEMical reaction in saturated-unsaturated media. HYDROGEOCHEM 2 comprises two basic modules; the transport module and the geochemical ration module. The Transport module is designed to simulate: (1) transient and/or steady-state transport of Ns aqueous components, (2) transient and/or steady-state mass balance of Ns adsorbent components and NSITE ion-exchange sites. The geochemical reaction module is designed to compute the species distribution of N(=Na+Ns) component species, (Mx-Kx) equilibrium controlled complexed species, (My-Ky) equilibrium-controlled species, Ky kinetic-controlled adsorbed species, (Mz-Kz) equilibrium-controlled ion-exchanged species, Kz kinetic-controlled ion exchange species, (Mp-Kp) Equilibrium potentially precipitated species, and Kp kinetic controlled precipitated species. The two modules are solved iteratively with three options: (1) a complete iteration, (2) an operation splitting, and (3) a predictor-corrector method. The transport includes advection, dispersion/ diffusion and slight deformation, In the geochemical reaction module, nine types of reactions are included to generate the aforementioned eight types of product species. The nine types of reactions are:
• Elementary equilibrium complexion reaction: reactions are any number of aqueous components and the product is an equilibrium-controlled complexed species.
• Elementary Kinetic complexation reaction: reactants are any number of aqueous components and the product is a kinetic-controlled complexed species.
• Elementary equilibrium adsorption/decoration reaction: reactants are any number of aqueous and adsorbed components, and the product is an equilibrium-controlled adsorbed species.
• Elementary kinetic adsorption/desorption reaction: reaction are any number of aqueous and adsorbed components, and the product is a kinetic-controlled adsorbed species.
• Elementary equilibrium ion-exchange reaction: reactants are one of the aqueous and complexed species and of the ion-exchanges species, and the products are one of the equilibrium-controlled ion-exchanges species and one of the aqueous and complexed species.
• Elementary kinetic ion-exchange reaction: reactants are one of the aqueous and complexed and one of the ion-exchanges species and the products are one of the kinetic-controlled ion-exchanged species and one of the aqueous and complexed species.
• Elementary equilibrium precipitation/dissolution reaction: reactions are aqueous components and the products are an equilibrium-components and the product is an equilibrium-controlled precipitated species.
• Elementary kinetic precipitation/dissolution reaction: Reactions are aqueous components and the product is a kinetic-controlled precipitated species.
• Parallel kinetic reaction: reactants and the products can involve all species.
HYDROGEOCHEM 2 is the only commercially available model for the simulation of reactive multispecies –multicomponent chemical transport controlled by the both kinetic and equilibrium reactions.