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FRAMES-2.0 Workshop U.S. Nuclear Regulatory Commission Bethesda, Maryland November 15-16, 2007

EXAMPLE Hierarchical Modeling Linking to Science-Support Models Groundwater Modeling System RT3D and MT3DMS. FRAMES-2.0 Workshop U.S. Nuclear Regulatory Commission Bethesda, Maryland November 15-16, 2007 Pacific Northwest National Laboratory Richland, Washington. Purpose.

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FRAMES-2.0 Workshop U.S. Nuclear Regulatory Commission Bethesda, Maryland November 15-16, 2007

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  1. EXAMPLEHierarchical ModelingLinking to Science-Support ModelsGroundwater Modeling SystemRT3D and MT3DMS FRAMES-2.0 Workshop U.S. Nuclear Regulatory Commission Bethesda, Maryland November 15-16, 2007 Pacific Northwest National Laboratory Richland, Washington

  2. Purpose • Demonstrate Hierarchical Modeling by Linking to Science-Support Models • Perform a 3-D Numerical RT3D Groundwater Simulation • Perform a Semi-analytical Groundwater Simulation 2

  3. FRAMES and GMS • GMS is the most sophisticated/comprehensive groundwater modeling package, containing numerous numerical models and support features • ONLY GROUNDWATER • FRAMES seamlessly links user-defined disparate models, databases, and modeling systems to transfer data 3

  4. MT3DMS and RT3D • MT3DMS is a modular, 3-D, multi-species transport model for the simulation of advection, dispersion, and limited chemical reactions • Zero- or first-order decay of individual chemicals (no chain formation) • RT3D is essentially MT3DMS with significantly enhanced reaction capabilities • Multi-species reactive transport with chain formation • Complex reaction kinetics with linked reactions, parallel pathways, etc. • Reaction kinetics for any chemical system of interest, including a mixture of mobile and immobile components 4

  5. FRAMES and GMS Linkage/Run Protocol • Set up a calibrated problem within GMS • Stand-alone application • Generate a GMS Project file (*.gpr) and associated files • No intent to duplicate GMS functionality within FRAMES • Map GMS contaminant names to FRAMES contaminant names • Identify boundary conditions that will change • Automatically build all linkages and files • Build the CSM • Choose the GMS stand-alone calibrated run • Identify output location • Run models 5

  6. Discussion Topics • Example Application of Hierarchical Modeling • RT3D Area Source Simulation • Semi-analytical Groundwater Simulation 6

  7. Example Applicationof Hierarchical Modeling 7

  8. Example Applicationof Hierarchical Modeling • RT3D • Semi-analytical Model • Compare Semi-analytical and Numerical modeling results 8

  9. Problem Description • A source of Non-Aqueous Phase Liquid (NAPL) TCE, which is leaching into an aquifer. • TCE degrades to DCE and VC • No DCE or VC initially exists at the source • TCE concentration emanating from the source simulates first-order loss over a vertical plane. • Simulate the fate and transport of TCE, DCE, and VC to and within the Saturated Zone 9

  10. N • Simulation Output Locations◦ 50 ft ◦ 180 ft• Source Term (1 layer) 1 2 100 ft 50 m Top View of Source Area 1 2 Aerobic Reaction Zone Anaerobic Reaction Zone Boundary (Layers 1-3) 10

  11. 11

  12. A’ A A’ A 12

  13. 39 100 • Hydraulic Head Contours• Horizontal Conductivity• Flow Vectors• Source Term 35 N 20 10 5.0 1.0 0.5 0.1 Horizontal Hydraulic Conductivity (ft/day) 1E-2 1E-3 1E-4 1E-5 0 Horizontal Hydraulic Conductivity (ft/d) 100 ft 50 m 29 28 13

  14. Problem Summary • Area source release to an aquifer • Dispersivity (x, y, z: 20, 2, 0.2 ft) • Kd (TCE, DCE, VC: 0.57, 0.25, 0.17 mL/g) • Bulk Density (1.6 g/cm3) • Porosity (total and effective) (30%) • Numerical grid • Chain degradation (TCE → DCE → VC) • Representative Source-term Values • Time-varying source-term (i.e., aquifer) concentrations (see curve) • Source-term dimensions (L, W, Th: 221.4, 700, 19.75 ft) • Darcy velocity (317.6 cm/yr) • Half Life: TCE, DCE, VC: 4.744 (RT3D), 10.7 (Source), 3.795, 9.489 yr • Aquifer • Downgradient output location: 50 ft, 180 ft • Aquifer thickness (numerical grid) (59.75 ft) • Darcy velocity: 317.6 cm/yr • Water solubility: TCE, DCE, VC: 1100, 2250, 2670 mg/L • Half Life (anaerobic zone): TCE, DCE, VC: 4.74, 3.795, 9.489 yr • Half Life (aerobic zone): TCE, DCE, VC: 1.90, 3.795, 9.489 yr 14

  15. TCE TCE DCE and VC 15

  16. RT3D Application 16

  17. Select a GMS Project File (pre-calibrated RT3D model) • Under the Tools menu, choose GMSImport • Browse for the location of the Calibrated GMS Project File (*.gpr file). The user originally stored the file, so the user knows where it is located. 1 2 17

  18. 2 3 1 Left Click on Chemicals to Map GMS Chemicals to FRAMES Chemicals 4 18

  19. Construct a CSM RT3D and MT3DMS may require a Synchronization Operator for multiple constituents. 19

  20. Choose Modules 20

  21. Constituent Database and GeoReference Modules Constituent Database GeoReference 21

  22. Source Term and Synchronization Operator Modules Source Term Synchronization Operator 22

  23. Aquifer and Exposure Pathway Modules Aquifer Exposure Pathway 23

  24. Input Data to Each Module 24

  25. Constituent Database And GeoReference Input Constituent Database GeoReference (just Save and Exit) 25

  26. Source in an Aquifer Input 26

  27. Source in an Aquifer Input 27

  28. 21 1 13 50 RT3D User Input (OBS Option): ● Location of Output Results ● Duration of Simulation 28

  29. Run Each Module • Constituent Database • GeoReference Module • Source Term • Synchronization Operator • Aquifer 29

  30. Source in an Aquifer Source-term Output Results Time-varying Concentrations Emanating from the Source 30

  31. Synchronization Operator Module 31

  32. RT3D Output Results Time-varying Concentrations 50 ft from Source Row 13, Column 21, Layer 1 32

  33. RT3D Output Results Time-varying Concentrations 180 ft from Source Row 15, Column 23, Layer 1 33

  34. 100 Concentration (mg/L) 35 N 20 100.0 10 50.0 5.0 10.0 1.0 5.0 1.0 0.5 0.5 0.1 0.1 Horizontal Hydraulic Conductivity (ft/day) 1E-2 0.05 1E-3 0.01 0.005 1E-4 1E-5 0 Horizontal Hydraulic Conductivity (ft/d) 200 ft 100 m TCE at 25 yr 34

  35. 100 Concentration (mg/L) 35 20 100.0 10 50.0 5.0 10.0 1.0 5.0 1.0 0.5 0.5 0.1 0.1 Horizontal Hydraulic Conductivity (ft/day) 1E-2 0.05 1E-3 0.01 0.005 1E-4 1E-5 0 Horizontal Hydraulic Conductivity (ft/d) N 200 ft 100 m TCE at 25 Years(looking to the West at column 22) Water Table Vertical Exaggeration = 10X 35

  36. Semi-analytical Aquifer Model Application 36

  37. Assumptions/Constraints • Semi-analytical model assumes • that the progeny travel at the same speed as the parent • one average, linear, unidirectional, pore-water velocity • that Dispersivities/Dispersion coefficients (in three dimensions) are spatially constant • that all hydrogeochemical properties are spatially constant • progeny formation based on Bateman’s equation 37

  38. Build the CSM with the Semi-analytical Model • Remove the Synchronization Operator • Choose the MEPAS 5.0 Aquifer Module • Save simulation with a different name 38

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  40. 40

  41. TCE Aquifer Modeling Results (at 50 ft = R13, C21, L1) RT3D Results Semi-analytical Results 41

  42. DCE Aquifer Modeling Results (at 50 ft = R13, C21, L1) RT3D Results Semi-analytical Results 42

  43. VC Aquifer Modeling Results (at 50 ft = R13, C21, L1) RT3D Results Semi-analytical Results 43

  44. TCE Aquifer Modeling Results (at 180 ft = R15, C23, L1) RT3D Results Semi-analytical Results 44

  45. DCE Aquifer Modeling Results (at 180 ft = R15, C23, L1) RT3D Results Semi-analytical Results 45

  46. VC Aquifer Modeling Results (at 180 ft = R15, C23, L1) RT3D Results Semi-analytical Results 46

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