EXAMPLE

Hierarchical ModelingHierarchical ModelingLinking to Science-Support ModelsLinking to Science-Support Models

Groundwater Modeling SystemRT3D and MT3DMS

FRAMES-2.0 WorkshopU.S. Nuclear Regulatory Commission

Bethesda, MarylandNovember 15-16, 2007

Pacific Northwest National LaboratoryRichland, Washington

2

PurposePurpose

Demonstrate Hierarchical Modeling by Linking to Science-Support ModelsPerform a 3-D Numerical RT3D Groundwater SimulationPerform a Semi-analytical Groundwater Simulation

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FRAMES and GMSFRAMES and GMSGMS 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

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MT3DMS and RT3DMT3DMS 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

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FRAMES and GMS Linkage/Run ProtocolFRAMES 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 namesIdentify boundary conditions that will changeAutomatically build all linkages and filesBuild the CSMChoose the GMS stand-alone calibrated runIdentify output locationRun models

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Discussion TopicsDiscussion Topics

Example Application of Hierarchical Modeling RT3D Area Source Simulation Semi-analytical Groundwater Simulation

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Example ApplicationExample Applicationof Hierarchical Modelingof Hierarchical Modeling

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Example ApplicationExample Applicationof Hierarchical Modelingof Hierarchical Modeling

RT3DSemi-analytical ModelCompare Semi-analytical and Numerical modeling results

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Problem DescriptionProblem Description

A source of Non-Aqueous Phase Liquid (NAPL) TCE, which is leaching into an aquifer.TCE degrades to DCE and VCNo DCE or VC initially exists at the sourceTCE 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

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Top View of Source AreaTop View of Source Area

AnaerobicReaction

ZoneBoundary(Layers 1-3)

N100 ft

50 m

AerobicReaction

Zone

1

2

• Simulation Output Locations ◦ 50 ft ◦ 180 ft • Source Term (1 layer)

12

11

TCE Concentrations Emanating from the Source

0

2

4

6

8

10

12

14

0 5 10 15 20 25 30 35 40

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

12

A

A’

A

A’

13

N100 ft

50 m

• Hydraulic Head Contours • Horizontal Conductivity • Flow Vectors • Source Term

Hor

izon

tal H

ydra

ulic

Con

duct

ivity

(ft/d

ay)

100

35

20

10

5.0

1.0

0.5

0.1

1E-2

1E-3

1E-4

1E-5

0

Hor

izon

tal H

ydra

ulic

Con

duct

ivity

(ft/d

)

28

29

39

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Problem SummaryProblem SummaryArea 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

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TCE

DCE and VC

TCE

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RT3D ApplicationRT3D Application

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Select a GMS Project File(pre-calibrated RT3D model)

1. Under the Tools menu, choose GMSImport2. 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

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Left Click on Chemicals to Map GMS Chemicals to FRAMES Chemicals

2

1

3

4

19

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

Construct a CSM

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Choose Modules

21

ConstituentDatabase

GeoReference

Constituent Database and GeoReference Modules

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SourceTerm

SynchronizationOperator

Source Term and Synchronization Operator Modules

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Aquifer

ExposurePathway

Aquifer and Exposure Pathway Modules

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Input Data to Each Module

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ConstituentDatabase

GeoReference(just Save and Exit)

ConstituentDatabase

AndGeoReference

Input

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Source in an AquiferInput

27

Source in an AquiferInput

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RT3D User Input(OBS Option):● Location of Output Results● Duration of Simulation

21

1 13 50

29

Run Each ModuleRun Each Module

Constituent DatabaseGeoReference ModuleSource TermSynchronization OperatorAquifer

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VC Concentrations Emanating from the Source

0.0

0.5

1.0

1.5

2.0

2.5

0 20 40 60 80 100

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

DCE Concentrations Emanating from the Source

0.0

0.5

1.0

1.5

2.0

2.5

3.0

0 20 40 60 80 100

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

TCE Concentrations Emanating from the Source

0

2

4

6

8

10

12

14

0 5 10 15 20 25 30 35 40

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

Source in an AquiferSource-term Output ResultsTime-varying ConcentrationsEmanating from the Source

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Synchronization Operator Module

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RT3D Output ResultsTime-varying Concentrations50 ft from SourceRow 13, Column 21, Layer 1

VC Concentrations from RT3Dat 50 ft, Row 13, Column 21, Layer 1

0.0

0.2

0.4

0.6

0.8

1.0

1.2

1.4

1.6

1.8

0 10 20 30 40 50 60

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

DCE Concentrations from RT3Dat 50 ft, Row 13, Column 21, Layer 1

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

TCE Concentrations from RT3Dat 50 ft, Row 13, Column 21, Layer 1

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

33

RT3D Output ResultsTime-varying Concentrations180 ft from SourceRow 15, Column 23, Layer 1

VC Concentrations from RT3Dat 180 ft, Row 15, Column 23, Layer 1

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60 70 80 90 100

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

DCE Concentrations from RT3Dat 180 ft, Row 15, Column 23, Layer 1

0.0

0.2

0.4

0.6

0.8

1.0

1.2

0 10 20 30 40 50 60 70 80 90 100

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

TCE Concentrations from RT3Dat 180 ft, Row 15, Column 23, Layer 1

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0 10 20 30 40 50 60 70 80 90 100

Time from Start of Release (yr)

Con

cent

ratio

n (m

g/L)

34

N200 ft

100 m

Concentration(mg/L)

50.0

0.005

1.0

0.1

0.05

10.0

5.0

0.01

0.5

100.0

TCE at 25 yr

Hor

izon

tal H

ydra

ulic

Con

duct

ivity

(ft/d

ay)

100

35

20

10

5.0

1.0

0.5

0.1

1E-2

1E-3

1E-4

1E-5

0

Hor

izon

tal H

ydra

ulic

Con

duct

ivity

(ft/d

)

35

N200 ft

100 m

Concentration(mg/L)

50.0

0.005

1.0

0.1

0.05

10.0

5.0

0.01

0.5

100.0

Water Table

Vertical Exaggeration = 10X

TCE at 25 Years(looking to the West at column 22)

Hor

izon

tal H

ydra

ulic

Con

duct

ivity

(ft/d

ay)

100

35

20

10

5.0

1.0

0.5

0.1

1E-2

1E-3

1E-4

1E-5

0

Hor

izon

tal H

ydra

ulic

Con

duct

ivity

(ft/d

)

36

Semi-analytical AquiferSemi-analytical AquiferModel ApplicationModel Application

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Assumptions/ConstraintsAssumptions/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

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• Remove the Synchronization Operator• Choose the MEPAS 5.0 Aquifer Module• Save simulation with a different name

Build the CSM with the Semi-analytical Model

39

40

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TCE Aquifer Modeling Results(at 50 ft = R13, C21, L1)

exp5:Aquifer Constituent Concentration for TCE (79016)

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60

yr

mg/

L

Aquifer Constituent Concentration for TCE (79016)

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60

yr

mg/

L

RT3DResults

Semi-analyticalResults

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DCE Aquifer Modeling Results(at 50 ft = R13, C21, L1)

exp5:Aquifer Constituent Concentration for 1,1 dichloroethylene (75354)

0.0

0.5

1.0

1.5

2.0

2.5

3.0

0 10 20 30 40 50 60

yr

mg/

L

Aquifer Constituent Concentration for 1,1 dichloroethylene (75354)

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60

yr

mg/

L

RT3DResults

Semi-analyticalResults

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VC Aquifer Modeling Results(at 50 ft = R13, C21, L1)

exp5:Aquifer Constituent Concentration for Vinyl chloride (75014)

0.0

0.5

1.0

1.5

2.0

0 10 20 30 40 50 60

yr

mg/

L

RT3DResults

Semi-analyticalResults

44

TCE Aquifer Modeling Results(at 180 ft = R15, C23, L1)

exp5:Aquifer Constituent Concentration for TCE (79016)

0.00

0.10

0.20

0.30

0.40

0.50

0 10 20 30 40 50 60 70 80 90 100

yr

mg/

L

Aquifer Constituent Concentration for TCE (79016)

0.0

0.1

0.2

0.3

0.4

0.5

0.6

0 10 20 30 40 50 60 70 80 90 100

yr

mg/

L

RT3DResults

Semi-analyticalResults

45

DCE Aquifer Modeling Results(at 180 ft = R15, C23, L1)

exp5:Aquifer Constituent Concentration for 1,1 dichloroethylene (75354)

0.0

0.2

0.4

0.6

0.8

1.0

1.2

0 10 20 30 40 50 60 70 80 90 100

yr

mg/

L

Aquifer Constituent Concentration for 1,1 dichloroethylene (75354)

0.0

0.2

0.4

0.6

0.8

1.0

1.2

0 10 20 30 40 50 60 70 80 90 100

yr

mg/

L

RT3DResults

Semi-analyticalResults

46

VC Aquifer Modeling Results(at 180 ft = R15, C23, L1)

exp5:Aquifer Constituent Concentration for Vinyl chloride (75014)

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60 70 80 90 100

yr

mg/

L

Aquifer Constituent Concentration for Vinyl chloride (75014)

0.0

0.5

1.0

1.5

2.0

2.5

0 10 20 30 40 50 60 70 80 90 100

yr

mg/

L

RT3DResults

Semi-analyticalResults