The HPx reactive transport models: A. possibilities. D. Jacques (1), J. Šimůnek (2), D. Mallants (3), M.Th. van Genuchten (4)

Size: px

Start display at page:

Download "The HPx reactive transport models: A. possibilities. D. Jacques (1), J. Šimůnek (2), D. Mallants (3), M.Th. van Genuchten (4)"

Joseph Lester
5 years ago
Views:

1 The HPx reactive tranport model: A hort overview of development and poibilitie HPx Flow Tranport Geochemitry Outline D. Jacque (1), J. Šimůnek (2), D. Mallant (3), M.Th. van Genuchten (4) (1) CEN, Belgium, (2) UCR, Ca, USA, (3) CSIRO, Adelaide, Autralia, (4) Federal Univeriity of Rio de Janeiro, Brazil djacque@ckcen.be Recent example Diffuion in ga phae Two-dimenional flow anranport Invere optimiation of flow, tranport and geochemical parameter Coupling geochemical variable tranport parameter Benchmarking 4 th International HYDRUS Conference Prague, March 21-22, 213 HPx Proce Simulating water flow, tranport and bio- geochemical reaction in environmental oil quality problem A Coupled Numerical Code for Variably Saturated Water Flow, Solute Tranport and BioGeoChemitry in Soil Sytem Variable-aturated water flow Richard equation with root water uptake Convection-diperion equation for olute tranport Heat tranport Thermodynamic equilibrium Flow anranport model HYDRUS-1D 4. HYDRUS (2D/3D) 2.x Biogeochemical model PHREEQC-2.17 Kinetic Reaction

2 Water flow and olute tranport model Uniform flow anranport model Water flow and olute tranport model Uniform flow and MIM tranport model Solid pha e a w w Three phae ytem Aqueou, olid and ga phae Tranport Water flow Heat tranport Advection-diperion in aqueou phae Diffuion in ga phae Homogeneou ink/ource term S Solid phae Mobile Immobile Three phae ytem Aqueou, olid and ga phae w,m w,im a w Two domain Mobile / Immobile Tranport Water flow Heat tranport Advection-diperion in aqueou phae Diffuion in ga phae Solute exchange i Poroity wa S r,w S ri r,,i S c,i Root water uptake S r,w Solute root uptake S r,,i Degradation/decay/tranformation S c,i Heterogeneou ma exchange Aqueou olid phae w Aqueou air phae wa Por roity wa S r,w S r,,i S c,i i Homogeneou ink/ource term S Root water uptake S r,w Solute root uptake S r,,i Degradation/decay/tranformation /t S c,i Heterogeneou ma exchange Aqueou olid phae w : in both mobile and immobile domain Ga phae Aqueou phae 5 Ga phae Aqueou phae 6 Aqueou air phae wa Solid phae Por roity Water flow and olute tranport model Dual-poroity model water flow and olute tranport Mobile Immobile Three phae ytem Aqueou, olid and ga phae Ga phae a w wa S r,w S S r,,i S c,i w,m i w Aqueou phae 7 w,im Two domain Mobile / Immobile Tranport Water flow Heat tranport Advection-diperion in aqueou phae Diffuion in ga phae Water exchange w Solute exchange i Homogeneou ink/ource term S Root water uptake S r,w Solute root uptake S r,,i Degradation/decay/tranformation S c,i Heterogeneou ma exchange Aqueou olid phae w : in both mobile and immobile domain Aqueou air phae wa Thermodynamic equilibrium Aqueou peciation with different activity correction model (Davie, Debye-Hückel, B-Dot Dot, PITZER, SIT) Exchange procee for different convention (e.g., Gapon, Gaine-Thoma, + changing electivity with mole fraction, e.g. Rothmund-Kornfeld, active fraction model) Multiple ite Linkeo equilibrium phae or kinetic reactant Surface complexation (no-electrotatic model, diffue double layer, CD_MUSIC) with different option to calculate compoition double layer Mineral in equilibrium with the aqueou phae Solid olution (multiple ideal olid olution, binary non-ideal olid olution) Exchange with ga phae

3 Kinetic diolution & precipitation of mineral Kinetic orption & deorption procee Kinetic degradation (firt order (e.g. radionuclide) or Monod, Michaelen-Menten kinetic) mg phenol/ L Biodegradation Time / day phenol Kinetic reaction network w) E, DCEci (mol/kgw centration PCE, TCE Conc firt-order degradation network PC.1.2 PCE time (day).1 5E-5 Conc centration DCEtran, DCEee, VC, ETH (mol/kgw) TCE DCEci DCEtran DCEee VC ETH Including bio procee Including bio procee and root interaction procee kgw) Nta (mol/k 6E-6.5 Nta 5E-6 4E-6 3E-6 2E Bioma a (g/kgw) bioma a x, t A x, t J x, t a root a,max J cxt (, ) cmin K ( ( x, t) ( c( x, t) c ) m min 8 Na a,max exp(.23 C ) (mol) ctive K uptake Cumulative ac 1.5x1-3 1.x1-3 5.x1-4 Treatment 1 Treatment 3 Treatment 5 Treatment 7.1 1E time (hr) Km C 4 Na.x Time (day) DJA_212_3 3

4 Conceptual geochemical model Mercury peciation in oil Organic matter degradation Conceptual model d Cl k k C k C C 1 2 b 3 b l d C h rkcc kcc h 3 b l 4 b h d C b 1 3 (1 ) 4 2 r r k C C r k C C k C h r b l r b h b d Ci rkcc rkcc r 3 b l r 4 b h Porporato et al. 23 Organic matter degradation Water content anemperature dependency Organic matter degradation Water content anemperature dependency f () B 47.9 B fc fc B B fc fc 1 f ( T ) 16 1 exp T 18.3

Tailing pile High infiltration Acid water Low

Soil water No Flow Contant head (4 cm) Soil

Invere optimiation Flow, Tranport, Exchange

5 Organic matter degradation Organic and inorganic C pool HP2 Tranport below Mill Tailing pile High infiltration Acid water Low infiltration Rain water Contant head (12 cm) Soil water No Flow Contant head (4 cm) Soil water HP2 Tranport below Mill Tailing pile Invere optimiation Flow, Tranport, Exchange Water aborption and cation exchange in horizontal core ph U calcite

6 Start Flow? No Ye Initial parameter Permeability update Water Flow HP1 allow dynamic update of poroity, oil hydraulic propertie, tortuoity in the aqueou and gaeou phae, diperivity, heat conductivity and heat diperivity 4 cm Cement pate Water flux cp gp ch ch Solute diffuive flux Concrete 3 different water type : Rain water Rain water + bulk depotion Soil water hp Microtructural model for poroity Diffuivity update Solute Tranport Chemitry Uer ha great flexibility in implementing any poroityparameter relationhip via BASIC- function in input file GEM 1-4 Empirical relation I Empirical relation II GEM + ITZ cp (cm 3 cm -3 ) crack cm Concrete µc p ITZ a Interfacial Tranition Zone landite (m mol/dm3) Port Rain W - 3 y Rain W - 6 y Rain B - 3 y Rain B - 6 y Soil - 3 y Soil - 6 y (mm/y.5) 5 Portlandite front (Rain W): ~ mm/y y -> 1.4 cm. 4 y -> 2.8 cm Leaching Rain W > Leaching Soil ) (mol/dm3 Calcite (mm/y.5) Rain W - 3 y Rain W - 6 y Rain B - 3 y Rain B - 6 y Soil - 3 y Soil - 6 y ite (mol/dm m3) Hydrocalc (mm/y.5) In cae of higher concentration of major anion and cation -> hydrotalcite precipitation In cae of higher CO 2 -> calcite precipitation => Poroity clogging => decreae in tortuoity factor

7 Po oroity Tortuo ity factor ph Ca (m mol/kgw) (mm/y.5) (mm/y.5) (mm/y.5) (mm/y.5) Rain W - 3 y Rain W - 6 y Rain B - 3 y Rain B - 6 y Soil - 3 y Soil - 6 y Rain W - 3 y Rain W - 6 y Rain B - 3 y Rain B - 6 y Soil - 3 y Soil - 6 y Benchmarking E.g. pyrite oxidation due to Oxygen intruion - CEN International Benchmark PLEASE NOTE! Thi preentation contain data, information and format for dedicated ue ONLY and may not be copied, ditributed or cited without the explicit permiion of the. If thi ha been obtained, pleae reference it a a peronal communication. By courtey of. Example: oxygen diffuion, pyrite oxidation with ground water table at 2.5 m. Studiecentrum voor Kernenergie Centre d'etude de l'energie Nucléaire Belgian Nuclear Reearch Centre Three code Solid: MIN3P Dotted: HP1 Dah-dot: FLOTRAN Stichting van Openbaar Nut Fondation d'utilité Publique Foundation of Public Utility Regitered Office: Avenue Herrmann-Debrouxlaan 4 BE-116 BRUSSELS Operational Office: Boeretang 2 BE-24 MOL

Developments in a Coupled Thermal- Hydraulic-Chemical-Geomechanical Model for Soil and Concrete

Developments in a Coupled Thermal- Hydraulic-Chemical-Geomechanical Model for Soil and Concrete S.C. Seetharam * and D. Jacques 24 th October 2013 * suresh.seetharam@sckcen.be (Belgian Nuclear Research