TOUGH4 User Manual
  • Quick Entry to Keywords for Data Input
  • 1️⃣INTRODUCTION
    • About TOUGH
    • TOUGH Development History
    • TOUGH4 Implementation
    • Scope and Methodology
  • 2️⃣WHAT IS NEW IN TOUGH4
  • 3️⃣CODE COMPILATION AND INSTALLATION
    • Setup for Compilation
    • Code Compilation
      • 1. Compilation of TOUGH4 using Visual Studio
      • 2. Compilation of TOUGH4 on Linux-like platform
    • Installation
    • Running the Executable for Simulations
  • 4️⃣GOVERNING EQUATIONS
    • Mass-Balance Equation
    • Accumulation Terms
    • Flux Terms
    • Sink and Source Terms
    • Virtual Node Well Treatment
    • Semi-Analytical Conductive Heat Exchange
    • Drift Model
    • Non-Darcy Flow
  • 5️⃣NUMERICAL METHOD
    • Space and Time Discretization
    • Interface Weighting Schemes
    • Initial and Boundary Conditions
      • Initial Conditions and Restarting
      • Neumann Boundary Conditions
      • Dirichlet Boundary Conditions
      • Atmospheric Boundary Conditions
      • Constant Temperature Boundary Conditions
    • Parallel computing schemes
    • Linear Solvers
    • Python Functions
      • Relative Permeability
      • Capillary Pressure
      • Initial Condition Calculation
      • Fetching Output Data
      • Fetching Thermophysical Property Data From NIST Webbook
      • Coupling With Third-Party Software
  • 6️⃣SOFTWARE ARCHITECTURE
    • Program Design
    • Data Structure
    • Linear Equation Setup
  • 7️⃣PROCESS MODELING
    • EOS1
    • EOS2
    • EOS3
    • EOS4
    • EOS6
    • EOS7
    • EOS9
    • ECO2
    • EWASG
    • TMVOC
    • Tracers/Decay Chain
    • Biodegradation Reaction
    • Wellbore Flow
    • Non-Darcy Flow
    • Enhanced Coal Bed Methane
  • 8️⃣PREPARATION OF MODEL INPUT
    • Input Formatting
    • Keywords and Input Data
      • TITLE
      • BIODG
      • CBMDA
      • CHEMP
      • COFT
      • CONNE
      • COUPL
      • DIFFU
      • ELEME
      • ENDCY
      • ENDFI
      • FLAC
      • FNIST
      • FOFT
      • FORCH
      • GASES
      • GENER
      • GOFT
      • HYSTE
      • INCON
      • INDOM
      • MESHM
      • MODDE
      • MOMOP
      • MULTI
      • OUTPU
      • PARAM
      • ROCKS
      • ROFT
      • RPCAP
      • SELEC
      • SOLVR
      • SPAVA
      • TIMBC
      • TIMES
      • TRACR
      • WELLB
    • Inputs for Initial Conditions
      • EOS1
      • EOS2
      • EOS3
      • EOS4
      • EOS6
      • EOS7
      • EOS9
      • ECO2
      • EWASG
      • TMVOC
    • Geometry Data
      • General Concepts
      • MESHMaker
      • Multiple-continuum processing
    • Inputs for MESHMaker
      • Generation of radially symmetric grids
        • RADII
        • EQUID
        • LOGAR
        • LAYER
      • Generation of rectilinear grids
      • MINC processing for fractured media
    • Adjustment of Computing Parameters at Run-time
  • 9️⃣OUTPUTS
  • 🔟VALIDATION AND APPLICATION EXAMPLES
    • EOS1
      • Problem 1 - Code Demonstration
      • Problem 2 - Heat Sweep in a Vertical Fracture (rvf)
      • Problem 3 - Five-spot Geothermal Production/Injection (rfp)
      • Problem 4 - Coupled Wellbore Flow (r1q)
      • Problem 5 - Five-Spot Geothermal Production/Injection under extremely high temperature
    • EOS2
      • Problem 1 -Five-spot Geothermal Production/Injection (rfp)
    • EOS3
      • Problem 1 - Code Demonstration (eos3p1)
      • Problem 2 - 1D TH Problem with Heating and Gas Source (by Guanlong Guo)
      • Problem 3 - Heat Pipe in Cylindrical Geometry (rhp)
      • Problem 4 - 3D Thermal Consolidation Test, Coupling with FLAC3D Simulator (by Guanlong Guo)
    • EOS4
      • Problem 1 - Code Demonstration (eos4p1)
      • Problem 2 - Heat Pipe in Cylindrical Geometry (rhp)
    • EOS6
      • Problem 1-Validation with EOS2
      • Problem 2-Noble Gas Transport
    • EOS7
      • Problem 1-Multiphase and Nonisothermal Processes in a System with Variable Salinity (rf1)
      • Problem 2-Thermal and Tracer Diffusion (EOS7R/rdif7)
      • Problem 3-Contamination of an Aquifer from VOC Vapors in the Vadose Zone (EOS7R/rdica)
      • Problem 4-Density, Viscosity, Solubility, and Enthalpy of Real Gas Mixtures (EOS7C/SAM7C1)
      • Problem 5-CO2 Injection into a Depleted Gas Reservoir (EOS7C2/SAM7C2)
      • Problem 6- CO2 Injection into a Saturated System (EOS7C/SAM7C3)
      • Problem 7-Density, Viscosity, and Enthalpy of Real Gas Mixtures (EOS7CA/SAM7CA1)
      • Problem 8-CO2 Injection into a Shallow Vadose Zone (EOS7CA/SAM7CA2)
      • Problem 9-Non-Isothermal Compressed Air Energy Storage in Reservoir (by Julien Mouli-Castillo)
    • EOS9
      • Page 1
    • ECO2
      • Problem 1-Demonstration of Initialization Options (ECO2N/rtab)
      • Problem 2-Radial Flow from a CO2 Injection Well (ECO2N/rcc3)
      • Problem 3-CO2 Discharge Along a Fault Zone (ECO2N/r1dv)
      • Problem 4-CO2 Injection into a 2-D Layered Brine Formation (ECO2N/rtp7)
      • Problem 5-Upflow of CO2 along a Deep Fault Zone (ECO2M/r1d)
      • Problem 6-Migration of a CO2 Plume in a Sloping Aquifer, Intersected by a Fault (ECO2M/rwaf)
      • Problem 7-GCS/GHE with a double-porosity reservoir (Case6_50kg_DP/ECO2NV2)
    • EWASG
      • Problem 1 - Brine Density Calculation (dnh)
      • Problem 2 - Production from a Geothermal Reservoir with Hypersaline Brine and CO2 (rhbc)
    • TMVOC
      • Problem 1-Initialization of Different Phase Conditions (r7c)
      • Problem 2-1-D Buckley-Leverett Flow (rblm)
      • Problem 3-Diffusion of components (rdif2)
      • Problem 4-Steam Displacement of a NAPL in a Laboratory Column (rtcem)
      • Problem 5-Steam Displacement of a Benzene-Toluene Mixture in a Laboratory Column (rbt)
      • Problem 6 -Air Displacement of a NAPL from a Laboratory Column (rad)
      • Problem 7-NAPL Spill in the Unsaturated Zone (r2dl)
    • T4.Well
      • Problem 1-Steady-state two-phase flow upward
      • Problem 2-Non-isothermal CO2 flow through a wellbore initially full of water
  • CONCLUSION REMARKS
  • REFERENCES
  • ACKNOWLEDGEMENT
  • Appendix
    • ☑️A: RELATIVE PERMEABILITY FUNCTIONS
      • IRP=1 Linear function
      • IRP=2 Power function
      • IRP=3 Corey's curves
      • IRP=4 Grant's curve
      • IRP=5 Perfectly mobile
      • IRP=6 Fatt and Klikoff function
      • IRP=7 van Genuchten-Mualem Model
      • IRP=8 Verma function
      • IRP=10 Modified Brooks-Corey Model
      • IRP=11 Modified van Genuchten Model
      • IRP=12 Regular hysteresis
      • IRP=13 Simple hysteresis
      • IRP=31 Three phase perfectly mobile
      • IRP=32 Modified Stone's first 3-phase method
      • IRP=33 Three-phase Parker's function
      • IRP=34 Alternative Stone 3-phase
      • IRP=35 Power-law function
      • IRP=36 Faust for two-phase Buckley-Leverett problem
      • IRP=37 Another alternative to Stone function
      • IRP=40 Table lookup
      • IRP=41 User-Defined relative permeability function
    • ☑️B: CAPILLARY PRESSURE FUNCTIONS
      • ICP=1 Linear function
      • ICP=2 Function of Pickens
      • ICP=3 TRUST capillary pressure
      • ICP=4 Milly’s function
      • ICP=6 Leverett’s function
      • ICP=7 van Genuchten function
      • ICP=8 No capillary pressure
      • ICP=10 Modified Brooks-Corey Model
      • ICP=11 Modified van Genuchten Model
      • ICP=12 Regular hysteresis
      • ICP=13 Simple hysteresis
      • ICP=31 Parker et al 3-phase function
      • ICP=32 Parker 3-phase function, alternative 1
      • ICP=33 Parker 3-phase function, alternative 2
      • ICP=34 Parker 3-phase function, alternative 3
      • ICP=40 Table lookup
      • ICP=41 User-Defined capillary pressure function
    • ☑️C: ADDITIONAL PROGRAM OPTIONS
    • ☑️D: DESCRIPTION OF FRACTURED FLOW
      • Multiple Continuum Approaches
      • Active Fracture Modle
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  1. Appendix
  2. A: RELATIVE PERMEABILITY FUNCTIONS

IRP=13 Simple hysteresis

The regular hysteresis option (IRP = ICP = 12) provides a rigorous representation of hysteretic relative permeability and capillary pressure curves. However, it can significantly slow down TOUGH simulations, because small time steps are often required at turning points, when a grid block switches between drainage and imbibition, because the slopes of the characteristic curves are discontinuous. Moreover, several control parameters are needed, which generally must be determined by trial and error, for the code to run smoothly. An alternative means of capturing the essence of hysteresis, while maintaining continuous slopes and requiring no additional control parameters, is the simple hysteresis algorithm of Patterson and Falta (2012), which is invoked with IRP = ICP = 13

The Mualem (1976) relative permeability model is used for the non-wetting phase:

where

Sˉwn=Sw−Swr1−Swr−Snr{\bar S_{wn}} = \frac{{{S_w} - {S_{wr}}}}{{1 - {S_{wr}} - {S_{nr}}}}Sˉwn​=1−Swr​−Snr​Sw​−Swr​​

and SwrS_{wr}Swr​ and SnrS_{nr}Snr​ are residual saturations of the wetting and non-wetting phases, respectively. Hysteresis is implemented by considering SnrS_{nr}Snr​ to be a variable, which is calculated from the maximum historical non-wetting phase saturation in a grid block, SnmaxS_{nmax}Snmax​ . The user has the option to specify Snr as a linear function of the historical SnmaxS_{nmax}Snmax​ :

Snr=fsnrSnmax⁡{S_{nr}} = {f_{snr}}{S_{n\max }}Snr​=fsnr​Snmax​

or SnrS_{nr}Snr​ can be calculated using a modified form of the Land (1968) relationship

Snr=Snmax⁡1+CSnmax⁡{S_{nr}} = \frac{{{S_{n\max }}}}{{1 + C{S_{n\max }}}}Snr​=1+CSnmax​Snmax​​

with

C=1Snrmax⁡−11−SwrC = \frac{1}{{{S_{nr\max }}}} - \frac{1}{{1 - {S_{wr}}}}C=Snrmax​1​−1−Swr​1​

where fsnrf_{snr}fsnr​ and SnmaxS_{nmax}Snmax​ , the maximum residual non-wetting phase saturation, are user-specified material properties. SnrS_{nr}Snr​ is calculated during every Newton-Raphson iteration. If SnS_{n}Sn​ drops below SnrS_{nr}Snr​ by dissolution or compression, SnmaxS_{nmax}Snmax​ is recalculated as

Snmax⁡=Snfsnr{S_{n\max }} = \frac{{{S_n}}}{{{f_{snr}}}}Snmax​=fsnr​Sn​​ or Snmax⁡=Sn1−CSn{S_{n\max }} = \frac{{{S_n}}}{{1 - C{S_n}}}Snmax​=1−CSn​Sn​​

Wetting-phase relative permeability (non-hysteretic) is from van Genuchten (1980)

krw=Sˉw[1−(1−Sˉw1/m)m]2{k_{rw}} = \sqrt {{{\bar S}_w}} {\left[ {1 - {{(1 - {{\bar S}_w}^{1/m})}^m}} \right]^2}krw​=Sˉw​​[1−(1−Sˉw​1/m)m]2

where

Sˉw=Sw−SwrSws−Swr{\bar S_w} = \frac{{{S_w} - {S_{wr}}}}{{{S_{ws}} - {S_{wr}}}}Sˉw​=Sws​−Swr​Sw​−Swr​​

Parameters:

RP(1) = m to use in krwk_{rw}krw​

RP(2) = SwrS_{wr}Swr​

RP(3) = SwsS_{ws}Sws​ (recommend 1)

RP(4) If <0 = - fsnrf_{snr}fsnr​ in linear trapping model

If >0 = SnrmaxS_{nr max}Snrmax​ in Land trapping model

RP(5) = mgasm_{gas}mgas​, m to use in krnk_{rn}krn​; if zero or blank, use RP(1)

RP(6) = power to use in first term in krnk_{rn}krn​ (default ½)

RP(7) If = 0 Use ( ) in first term in krnk_{rn}krn​ (Mualem, 1976)

If > 0 Use SgS_gSg​ in first term in krnk_{rn}krn​ (Charbeneau, 2007), so that krnk_{rn}krn​ does not go to 1 when immobile liquid phase is present

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