Section 2:

TOUGH2 Simulator and

Application
Yu-Shu Wu
Colorado School of Mines
Golden CO 80401 USA
Partially adopted from Dr. Stefan Finsterle
Finsterle GeoConsulting
Kensington, California
1
 Course Outline
Chapter 1. Introduction - Overview and Background
• Objectives
• TOUGH History
Chapter 2. Multiphase Flow Tutorial
• Definitions
• Concepts and processes
• Governing equations

2 2
Multiphase Flow
Tutorial

3
 Content
• Notations and Definitions
– Phase and Component
– State Variables
• Governing Equations
– Mass balance equations
– Mass accumulation term
– Flux term
• Equation-of-State
• Other Processes
– Heat transfer
– Radionuclide transport
– Diffusion
– Klinkenberg effect
– Vapor pressure lowering
4
 Phases and Components
• Phase b
– Physical state (liquid/aqueous, gas, NAPL, solid)
– May consist of multiple components
– Separated by interface (immiscible → capillarity,
relative permeability)
– Continuum with slowly varying thermophysical
properties (density, viscosity, etc.)
• Component k
– Chemical species (H20, “air”, CO2, NaCl, CnH2n+2, …)
– Partitioned in multiple phases, determined by
chemical potential and kinetics
– Conserved in closed system → mass balance equations
5
 Multiphase, Multicomponent
Components k Phase b
Fluid
Solid (s) Liquid (l)
Gas (g)
Aqueous (a, l) NAPL (o, n)
Water dissolved in
Water ice Liquid water
NAPL
Water vapor

Air dissolved in Air dissolved in Air as non-

Air - (NCG)
liquid water NAPL condensible gas
VOC dissolved in VOC in NAPL
VOC -
liquid water phase
Chem. vapor

Dissolved, Dissolved,
Minerals Grains
Colloids Colloids
Dust

• Gibbs’ phase rule: f = NK + 2 – NPH, where f is degree of

freedom = number of intensive variables
NPH

• In a system with NPH phases, define NPH-1 phase saturations: Sb = 1

b=1

• f + NPH – 1 = (NK + 2 – NPH) + (NPH – 1) = NK + 1

→ Number of equations per grid block: NK + 1 7
 Phase Transition and Phase State
• Phase behavior/transition:
– Mass transfer of a component between phases
(evaporation/condensation, dissolution/outgassing,
freezing/thawing)
– Involves latent heat effects

• Phase state:
– Single-phase (water/gas/Oil); two-phase; three-phase
– In a closed system, the number, volume, and mass of a
phase may change, but the mass of the component
remains constant
8
Key Concepts and Assumptions
• Continuum approach
• Local thermodynamic equilibrium
• Representative elementary volume (REV)
1 Inhomogeneous
Domain of Domain of medium
microscopic porous medium /
effects macroscopic effects /
continuum
Porosity = Vp/V

Homogeneous
medium

0
V0

Volume Vi 9
 Notation and Definitions
Phase b subscript b
(g = gas; l, a = liquid, aqueous; s = solid;
sc = supercritical; n, o = NAPL, oil;
w = wetting; nw = non-wetting)

Component k superscript k
(w = water; a = air; h = heat; …)

Porosity f f = Vporespace/Vtotal = Vf/V

Saturation Sb Sb = Vb/Vf = qb/f

Pressure Pb [Pa] Pb = Pref + Pcb (Pref = Pg ; Pc = Pl – Pg)

Mass Fraction Xbk Xbk = mbk/mb = mbk/(Skmbk) 10

 Mass Conservation
change in fluid net fluid inflow across net gain of fluid from
mass in volume V = surface of V + sinks and sources

d
  
k k k
M dVn = F  n dn + q dVn
dt V  V
n n n
M - “accumulation term” F - “flow term” q - “sink/source term”

Vn : volume of arbitrary subdomain [m3]

n : closed surface [m2]
n : normal vector on surface element dn, pointing inward into Vn.
Mk: specific mass of component k [kg m-3]
Fk : specific mass flux of component k [kg m-2 s-1]
qk : specific mass sink/source [kg m-3 s-1]
One equation for each component k 11
 Mass Accumulation Term
• Mass balance equation [kg s-1]
d
  
k k k
M dVn = F  n dn + q dVn
dt V  V
n n n

• Specific storage [kg m-3] Mass storage [kg]

M k
Vn
 M k dVn

• Mass accumulation term [kg s-1]

d
dt VM k dVn
n
12
 Mass Storage
Specific pore volume: f
Specific volume of phase b: fS b

Specific mass of phase b: M b = fS b  b

Specific mass of component k in phase b: M bk = fS b  b X bk

Total specific mass of component k in all Mk=f b S b  b X bk

phases:
Total mass of component k in volume V: 
V
M k dV

Storage: The amount of mass present in a unit

volume of the flow system
13
 Flow Term
• Mass balance equation [kg s-1]
d
  
k k k
M dVn = F  n dn + q dVn
dt V n Vn
n

• Flux [kg s-1 m-2] Flow rate across interface [kg s-1]
F n k F k  ndn

• Net mass flow into volume element [kg s-1]


n
F k  n dn

14
 Darcy's Law (Henri Darcy, 1856)
x H
A Volume flux [m s-1] f =−K
x
 P
 Mass flux [kg s-1 m-2] F =−k =u
 x
Mass flow rate [kg s-1] Q=F  A

H1 +H H1
P1 + P P1
(Absolute) permeability k [m2]
g
Hydraulic conductivity [m/s] → permeability [m2] K = k
 
Unsaturated hydraulic conductivity [m/s] K rl = krl  K
1 darcy  10-12 m2  10-5 m/s
15
 Multiphase Flow (phases: b = liquid, gas)
k rb  b
Fb =−k (Pb − b g )
b
• Fluid properties
– Density b [kg m-3]
– Dynamic viscosity b [Pa s]
• Porous medium property
– Absolute permeability k [m2]
• Interaction between fluids and porous medium
– Relative permeability: krb [-]
– Phase pressure: Pb = Pref + Pc; Pref = Pg
– Capillary pressure: Pc = Pl – Pg = f(Sb) 16
 Fluid and
Porous-Medium Properties
• Fluid properties and laws
– Density, viscosity, internal energy, surface tension
– Function of pressure, temperature, (composition)
– Ideal gas law, Henry’s law, mixing laws
– Provided internally → EOS modules
• Porous medium properties
– Permeability, porosity, tortuosity, pore compressibility
– Thermal conductivity, heat capacity, thermal expansivity
– Fracture spacing
• Interaction between fluids and porous medium
– Relative permeability functions
– Capillary pressure function 17
Capillary Pressure

2cos 
P cap = gh =
R

water
(T = 20 ˚C) ≈ 0.073 N/m; cos  ≈ 1

for R = 1 m = 10-6 m have

Pcap ≈ 1.46x105 Pa = 1.46 bar

(T = 25 ˚C) ≈ 0.026 N/m

18
Maximum Inscribed Spheres
⚫ Assumptions
− Capillary equilibrium
− Disperse saturation is negligible

Gas Brine

Pc =pw – pnw = -
2/r
19
 2 2

1.5 1.5
Pc Pc

1 1

0.5 0.5

0 0

0 00.2 0.20.4 0.40.6 0.60.8 0.8 1 1

Sw Sw

10% CO2 Saturation

20%
34%
51%
56%
64%
75%

20
Capillary Bundle Model

frequency
pore size

Pcap=Pl - Pg= -2/R

solid
0 Water content f
0 Saturation 1

22
 Pore Size Distribution
Capillary Pressure Curve
Relative Permeability Curve

-Capillary pressure
Frequency

van Genuchten

Brooks-Corey
Pore size Saturation
Burdine Mualem
1

Relative permeability
krg krl

0
0 Slr Saturation 1 23
 van Genuchten (VG) Mualem
1 é -1/m ù1/n n > 1 (approx. l + 1)
pc = - ëSe -1û
a
0 < m < 1; m = 1 - 1/n
eé 1/m m ù
krl = Se ê1- (1- Se ) ú
2

ë û a-1 = inflection point (approx. pe)

krg = (1- Se ) éë1- Se1/m ùû
2m
g
Pore connectivity: e = 1/2;  = 1/3

well-sorted soil → poorly sorted soil →

small  → large  →
-pc

large n → small n →
1/a large m → small m →
S flat curve smooth, steep curve
0 Slr 1 27
 Relative Permeability
➢ Relative permeability: dimensionless
number between zero and one
➢ Phase interference:
– for Sb < 1, not all pores are conducting phase b →
conductivity depends on cross-section
available for flow, i.e., saturation
– Large pores drain first →
large reduction (Poiseuilles Law)
0   k rb  1
– Tortuosity increases → b =l , g ,o
stronger reduction
– At high suction, viscosity increases
– Film flow
28
 Equation Of State (EOS)
• Fluid properties … (secondary parameters)
– Density
– Viscosity
– Internal energy
• … as a function of state variables (primary variables)
– Pressure
– Temperature
– Concentration
• Link between primary variables and secondary
parameters
• Determines phase state and phase composition
• Different EOS modules to handle different fluids
32
 Phase Diagram for a
Single-Component Water System
Pressure

supercritical
fluid
subcooled
liquid
Pcrit = superheated
221.2 bar gas

saturation Temperature
line
o
Tcrit = 374.15 ÞC
33
Vapor Pressure Curve for Water
Critical point
P = 221.2 bar, T = 647.4 K
374.25oC
P [bar]

Solid (ice) Liquid Psat

Boiling point
Melting point P=1 bar; T=373.15 K
P=1 bar; T=273.15 K
1
Gaseous
(vapor)

0
200 273.15 373.15 T [K]
0oC 100oC
Triple point
P =0.006 bar, T=273.16 K
0.01oC
34
 1000

100 liquid
Density (kg/m )
3
10
vapor

0.1

0.01

0 50 100 150 200 250 300 350

(oC)
Temperature (ÞC)
2
-3
10 liquid
Viscosity (Pa-s)

6
4
2 1 cp = 10-3 Pa·s
-4
10
6
4 vapor
2
-5
10
6

0 50 100 150 200 250 300 350

(oC)
Temperature (ÞC) 35
 6
3.0x10
Specific enthalpy (J/kg)

2.5
critical
vapor point
2.0 374.25oC

1.5

1.0 liquid

0.5

0.0
0 50 100 150 200 250 300 350
oC)
Temperature ((ÞC)

36
 Gases

Ideal gas law PV = nRT

Real gas law PV = ZnRT

Z = “real gas compressibility factor”

1 V 1
Compressibility cT = − =
V P P

37
 Phase Partitioning

Henry's Law PNCG = Kh x NCG

aq

Steam

Tracer

Water

38
 Henry’s coefficient for dissolution
of CO2 in water
700
600
Kh (MPa)

500
KH (MPa)

400
300
200 A. Battistelli et al.
S. White
100 M. O'Sullivan et al.

0
0 100 200 300
o
Temperature ( C)(ÞC)
Temperature
39
 Nonisothermal Flow:
Heat Balance Equation

41
 Heat Balance Equation
• Balance Equation for Heat [J s-1]:
d

dt V 
M h dVn = F h  n dn + q h dVn
 V

n n n

• Specific Heat [J m-3]:

M h = (1 − f )  R  cR  T + f b S b   b  ub

• Specific Heat Flux [J m-2 s-1]:

F h = − l T + b hb  Fb
43
 Thermal Properties
• Heat conductivity l [J s-1 m-1 K-1]

• Specific heat c [J kg-1 K-1]

1 f
• Thermal expansivity f T p
[K-1]

• Volumetric heat capacity C = c [J m-3 K-1]

l
• Thermal diffusivity DT = [m2 s-1]
c

• Radiant emittance e [-]

44
 Multiphase Thermal Properties
• Heat capacity
– Internal energy of fluid phases provided by EOS module
– Provide specific heat and rock grain density for solid phase
– TOUGH calculates volume-weighted average
• Thermal conductivity
– Depends on conductivities of solid and fluid phases
– Depends on geometry of phase connectivity
– Requires empirical relationship l = l(S)
– Specify effective wet and dry thermal conductivities
– See MOP(10) for choices

45
Heat Conductivity and Specific Heat
Medium l [W m-1 K-1] C=c [kJ m-3 K-1]
Air 0.026 1.25
Water (l) 0.598 4180
Ice 2.2 1900
Silver 427
Iron 81
Salt 5.9
Quartz 6 ~2000
Granite 2.5-3.8 ~2000
Dry sand 0.4-0.8
Wet sand 2.5-3.5
Dry clay 0.8-2.0
Wet clay 1.2-1.7
Sandstone 1.5-4.3 46
 Latent Heat
• Latent heat/heat of transformation:
– Heat of fusion/vaporization/sublimation
– no change in temperature
• Evaporation: heat-absorbing (endothermic)
• Condensation: heat-releasing (exothermic)
• Difference between enthalpy of liquid water
(419 kJ/kg) and pure steam (2677 kJ/kg) = 2258 kJ/kg
dry steam
h [kJ/kg]

• Heat pipe 2000 1 bar 40 bars

1000 wet steam Tcrit=374C

419 liquid
100 200 300 400 T [C] 47
 Other Processes

• Radionuclide transport
• Adsorption
• Multiphase binary diffusion
• Klinkenberg effect
• Vapor pressure lowering

48
 Radionuclide Transport
• Radionuclide Decay: dM p
= −l p M p
– Parent radionuclide: dt
dM d pW
p
– Daughter radionuclide: = −l M + l
d d
M p
dt Wd
ln 2
T1/ 2 =
• Half Life: lk
• Parent-Daughter Decay Chain Examples:
– Radioactive Decay: 234U → 230Th → 226 Ra
– Dechlorination: PCE → TCE → DCE →VC → ETH
– Nitrification: ammonium (NH4+) → nitrite (NO2-) → nitrate (NO3-)
49
 More Processes
• Linear Equilibrium Adsorption:
M k = f  S b  b X bk + (1 − f )  R  aq X aq
k
K dk
b

• Multiphase Diffusion: f k = -åjt 0t b rb dbk ÑXbk

b

 b 
• Klinkenberg Effect: k g = k l 1 + 
 P 
 g 

• Vapor Pressure Lowering: Pv (T,Sl ) = fVPL (T,Sl )Psat (T)

 M w Pc (Sl ) 
fVPL =exp  

 l R(T +273.15 ) 
 50
 Practice with Relative Permeability and
Capillary Pressure Functions
• PetraSim spreadsheet for rel. perm. and cap. pres.
functions as implemented in TOUGH2
– http://www.thunderheadeng.com
– Click on PetraSim link
– Click on Support Resources link
– Scroll down to Tools
• Click on relative_permeabilities_V2.xlsm
• Click on capillary_pressure.xls
• These spreadsheets can be downloaded for free
• When starting a new problem, try out the Pcap and
RelPerm parameters in the spreadsheets
51