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Multicomponent Miscible

LB Models
Single
Component
Multiphase

Single Phase
(No Interaction)

Number of
Components

Attractive
Nature of
Interaction

Interaction
Strength

Multi- Component
Multiphase
Miscible
Fluids/Diffusion

Immiscible
Fluids

(No Interaction)

High

Repulsive

Inherent
Parallelism

Low

Solute/Heat Transport
• Two approaches:
– Multicomponent with 0 or small interaction
parameter
– ‘Passive’ second component (Inamuro)

Diffusion Modeling with LB
• Flekøy [PRE 1993]/Yoshino and Inamuro [Int. J. Num. Meth. 2003]
– Multicomponent LB
– Separate ‘passive’ distribution
• Shan and Doolen [PRE 1996]
– Multicomponent, multiphase LB (Phase separation possible)
– Separate ‘active’ distribution
1200
– ‘Complementary’ densities
1000

Solvent
800

-2

C (mu lu )

• Diffusion coefficient:

1
1
D    s    0.16 lu 2ts 1
3
2

600
400

200

Solute
0

Relaxation time

-50

-30

-10

x (lu)

10

30

50

1-D Tests

Crank, J. 1975. The Mathematics of Diffusion, 2nd
ed. Clarendon Press, Oxford. 414 pp.
90

dC
d 2C
D 2
dt
dx

t = 100

70
60

t = 200

-2

• Unbounded domain
– Plane instantaneous source

80

C (mu lu )

• Fick’s 2 Law:
nd

50
40
30

t = 1100

20

Initial Mass

10

 x 
M0
C  C0 
exp 

4
Dt
2 Dt


2

0
-100

-50

0

50

x (lu)

100

800

Initial Concentration

700

t = 1000

Half-width of source

C

C0
2


 erf

h x
hx 
 erf
4 Dt
4 Dt 

-2

– Extended source

C (mu lu )

600

t = 2000

500
400
300

t =11000

200
100
0
-500

-300

-100

x (lu)

100

300

500

1-D Test with a wall • Finite system: C0 C 2 C 0 x 0 h  2nl  x h  2nl  x   erf   erf  4 Dt 4 Dt  n    n   500 Superposition of original process and reflections t = 1000 450 400 -2 C (mu lu ) 350 300 t = 2000 250 200 t =11000 150 100 50 0 -50 -30 -10 x (lu) 10 30 50 C x 0 • Standard ‘Bounce-back’ from solids boundary works for diffusion Bounceback alone is a suitable no flux BC xmax .

2-D Test • Instantaneous point source:   r2  M0 C  C0  exp   4Dt 4 Dt   16 15 t = 100 -2 C (mu lu ) 14 13 12 t = 200 11 t =1100 10 9 -50 -30 -10 x (lu) 10 30 50 .

Effective Diffusion Tortuosity (T = Lpath/L) and percolation (2D) .

Gravity and Bond Number No Gravity Gravity Gravitational/capillary forces  g gravitational acceleration r characteristic pore radius   difference in fluid densities   interfacial tension between fluids 2x Gravity gr  Bo   2 Surface tension .

3 Volumetric Air Content 0.Effective Diffusion Coefficients 0.1 0.5 Maxwell (1873) Buckingham (1904) 0.5 .4 g 0.4 Penman (1940) Marshall (1959) 0.2 0.2 Currie (1965) WLR(Marshall): Moldrup et al (2000) 0.3 D/Do Millington (1959) 2x g Wesseling (1962) 0.1 0g 0 0 0.

Inamuro (2003) Int. // Analogous to viscosity. Numer.Solute Transport (Inamuro method) • Solute is simulated by a second distribution f called the “solute component” or -component. Yoshino. •f corresponds to the fluid distribution function except with a simpler equilibrium distribution • Concentration: • Diffusion coefficient: // Analogous to fluid density. M. . Fluids 43. and T. Meth. 183. J.

Numer.3  f . 2  f . Meth.LBM Constant Concentration    f  . J. M.a a  f . and T.0  f .3  f .1  f . 1 36  ' .5  f .6  w4  '  w7  '  w8  '   ( f . Fluids 43.1  f . 183. Inamuro.8  w8  '  Yoshino.4  w4  '  19  ' f . Int.5  f .0  f . 2003.7  w7  '  1 36  ' f .6 )  '  w4  w7  w8 f . 2  f .

)*rho_sigma_prime./36./36./36.)*rho_sigma_prime.)*rho_sigma_prime.)*rho_sigma_prime. fj[6] = (1. for( j=0. rho_sigma_prime = 6.( fj[0] + fj[2] + fj[4] + fj[3] + fj[6] + fj[7])).( fi[0] + fi[1] + fi[3] + fi[2] + fi[5] + fi[6])).)*rho_sigma_prime. fi[5] = (1.)*rho_sigma_prime. fj[7] = (1. } // Constant concentration on south side. i++) { fi = ftemp[0][i]. } // Constant concentration on west side. i++) { fi = ftemp[LY-1][i].)*rho_sigma_prime. fj[8] = (1. } • • • • • • • • • • • • • • • • • • • • • • // Constant concentration on east side. for( j=0. j++) { fj = ftemp[j][LX-1]. j<LY. fi[4] = (1./36. j<LY. fj[5] = (1./ 9./ 9.*( rho_sigma_bar . fj[1] = (1. i<LX./36./ 9. } .Constant Concentration BC Code • • • • • • • • • • • • • • • • • • • • • • // Constant concentration on north side. rho_sigma_prime = 6. for( i=0. rho_sigma_prime = 6./36.*( rho_sigma_bar . fi[2] = (1.( fi[0] + fi[1] + fi[3] + fi[7] + fi[4] + fi[8])). i<LX. fi[7] = (1. for( i=0./36.( fj[0] + fj[2] + fj[4] + fj[1] + fj[5] + fj[8]))./36.*( rho_sigma_bar ./ 9. rho_sigma_prime = 6. fi[6] = (1. fj[3] = (1. fi[8] = (1. j++) { fj = ftemp[j][0].)*rho_sigma_prime.*( rho_sigma_bar .)*rho_sigma_prime.)*rho_sigma_prime.)*rho_sigma_prime.)*rho_sigma_prime.

LBM Constant Flux Boundaries  Maintaining true constant concentration difficult  Constant flux more common C   vC   D x     vC0 x 0  Finite difference approximation vC 0  DC1 C1  C   vC   vC 0  C   D 1 Dv    .

5  f . a e a  n a jD  0 f .7  w7  '  1 36  ' f .1  f . 5  f  .0  0 f .LBM Fixed/Zero Diffusive Flux n jD   f  .8  w8  '  1 36  ' . 2  0 f . 6 w4  w7  w8 f .6  w4  '  w7  '  w8  '  '  f .3  f . 2  f  .4  w4  '  19  ' jD  f  .

fi[6] = (1. fi[8] = (1.*( J0 + fi[2] + fi[5] + fi[6]).)*rho_prime./36. for( i=0. fi[2] = (1.)*rho_prime. i++) { fi = ftemp[LY-1][i]./ 9. fi[5] = (1. i++) { fi = ftemp[0][i]. for( i=0./36. j<LY.)*rho_prime. fj[3] = (1./36.*( J0 + fi[1] + fi[5] + fi[8]). } ./36./36. fj[7] = (1. fj[8] = (1.)*rho_prime.)*rho_prime. rho_prime = 6.)*rho_prime.*( J0 + fi[7] + fi[4] + fi[8])./ 9.)*rho_prime.)*rho_prime./ 9. fj[1] = (1.Constant Diffusive Flux Code • • • • • • • • • • • • • • • • • • // Constant diffusive flux boundary on north side. j<LY.)*rho_prime. for( j=0. for( j=0. rho_prime = 6. } // Constant diffusive flux boundary on west side. } // Constant diffusive flux boundary on south side. fi[7] = (1.)*rho_prime./36./36. rho_prime = 6. i<LX.)*rho_prime./36. rho_prime = 6. fi[4] = (1./ 9. fj[5] = (1. j++) { fj = ftemp[j][LX-1]. fj[6] = (1. } • • • • • • • • • • • • • • • • • • • // Constant diffusive flux boundary on east side.)*rho_prime. j++) { fj = ftemp[j][0].*( J0 + fi[3] + fi[6] + fi[7]). i<LX.

Macroscopic Governing Equations • Diffusion or heat equation C C D 2 t x 2 • Convection-Diffusion/Dispersion Equation (CDE) C C C  v D 2 t x x 2 .

Breakthrough Curves Influent Solution: Concentration C0 • ‘Piston’ Flow – no dispersion • Dispersed Flow • Retarded/ Dispersed Flow Effluent Solution: Concentration C .

.

0<t<1) = 100 C(0.1 m 20 0 0 2 4 6 Time (years) 8 10 .Breakthrough Curve q=1 m/y 100 Initial and Boundary Conditions: C (mg/l) 10 m 80 C(x.t>1) = 0 60 General Conditions: q = 1 m/year  = 0.0) = 0 C(0.5 40  = 0.

Taylor Dispersion .

Taylor Dispersion C C  2C  v D 2 t x x 2 2 U W D  Dm  210 Dm .

Taylor/Aris Dispersion See also Stockman.. 33.W. 1997. Resour. H.1831. . Wat. Res. 1823 . A lattice-gas study of retardation and dispersion in fractures: assessment of errors from desorption kinetics and buoyancy.

Pore Volume .

Continuous Source .

Pulse Source .

Solute Transport in Porous Media .

1986) . their boundary conditions.‘ Pre-asymptotic’ transport  Test LBM against classic analytical solutions to the CDE. and concentration detection modes  Work of van Genucthen et al [1981 – 2001] and Kreft and ZuberC[1978]C  2C t  v x D x 2 vL Br  D v Pe  Dm 4 Classical Analytical Solutions at 3 Brenner Numbers: (van Genuchten and Wierenga.

Concentration Detection Modes  Resident   Core sectioning Low flow sampling  Flux   (= r C f C A1 BC ) A2 BC  Column effluent Springs Pumping wells C A r C B 2 Cr  Mass / Volume Mass Flux Cf  Volume Flux C C f v   D  Cr v x D C Cf    Cr v x .

M. American Society of Agronomy. pp 1025-1054.Th. t )  0 x C ( L. t )  C0 A-1 A-2   D   vC0 x 0 C (0. and P. In: Klute A (ed. t )  C0 A-3 A-4 C   vC  x    D  C   vC  x   vC0 x 0 C ( . Madison. t )  0 x van Genuchten. t )  0 x C ( .Analytical Solutions C (0. Wisconsin. . Wierenga (1986) Solute dispersion coefficients and retardation factors. 2nd edn. t )  0 x C ( L.J. Part 1.) Methods of Soil Analysis.

1952.Analytical Solutions Solution A-1 A-2 Reference  Rx  vt  1  Rx  vt  C 1  vx   erfc   exp  erfc  1/ 2  1/ 2  C0 2  D  2 DRt   2  2 DRt   Lapidus and Amundson. 1973. 1962. Madison. IV. Freed. American Society of Agronomy. Theory on the movement  Rx  vt   v 2 t  C 1   erfc    1/ 2  C0 2  2 DRt    DR  1/ 2 The effect of longitudinal diffusion in ion exchange chromatographic columns.  D vL  0 vL 4D 2 m van Genuchten M Th and Wierenga PJ (1986) Solute dispersion coefficients and retardation factors. Environ. Am. Phys Chem. 37:197-199. 56:984-988. Sci. Technol. Analytical solution of the convective dispersive equation for cation adsorption in soils. Proc. 17:229-243. pp 1025-1054. J. Hague. The diffusion model of longitudinal mixing in beds of finite length.  m cot(  m )  A-4  C 1  C0 m1 2vL  m  D    m cot(m )  2 vL   vL      D    2D  2  m    vx v2t m2 Dt exp  2D  4DR  L2 R      2  vL   m2      2D    Brenner. Soil Sci. 1967.   Rx  vt  2   exp   4 DRt   Lindstrom. Eng. . Chem. In: Klute A (ed. Wisconsin. Part 1. 2nd edn. Sci. The mathematics of adsorption in beds.) Methods of Soil Analysis. of some herbicides in soils: linear diffusion and convection of chemicals in soils. 1:561:565  Rx  vt  1 vx v 2 t   vx   exp   1    erfc  1/ 2  2 D DR   D  2 DRt   A-3  C 1  C0 m 1  vx  2 Dt  v 2t  m x    m2   exp   L   2 D 4 DR L R   2  vL  2 vL     m    2 D   2D   2  m sin vL 0 2D   x  vL   x  m cos m   sin m   L  2D  L  Cleary and Adrian. and Boersma. Numerical values.

0066 lu ts-1  Dm = 0.Convection-Diffusion (1D Open)  V = 0.166 lu2 ts-1  L = 25 lu  Br = vL/Dm = 1 .

Convection-Diffusion (1D Open)  Dm = 0.00033 lu ts-1  Br = 760 A-1 A-3 .

gravity driven flow a umax L g Choose Br uL Br  D Choose maximum velocity Poiseuille slit: u = 2/3 umax Molecular diffusion coefficient 1 1 Dm       3 2 Kinematic viscosity 1 1    3 2 Choose slit width DBr L u Dispersion coefficient u 2 ( 2a ) 2 D  Dm  210 Dm Gravity g 2umax a2 .Taylor-Aris Dispersion  LB Strategy:  Periodic.

25 A-3. D = 0. Dm = 0. D = 0.029 A-1.Taylor-Aris Dispersion u 2 ( 2a ) 2 D  Dm  210 Dm A-1.0003333 lu2ts-1.1667 lu2ts-1.003333 lu2ts-1. D = 0.167 A-1. Dm = 0.003333 lu2ts-1 . Dm = 48  Pe  4 L / a 0. Dm = 0.

and H.Taylor/Aris Dispersion Lattice gas version: Perea-Reeves. Stockman. Eng. Chem. S. 52(19):3277-3286.W. Sci. 1997. .J.

004 Grubert. H. Adv. Combarnous. Revue de l'Institut Francais du Petrole Fried. Contribution a l’etude des deplacements de fluides miscibles dans un milieu poreux. B. Pe ≈ 25 D = D* Dm ≈ 0. 1963.1 Dmodel ≈ 0. Phys. 1997.J. 1971. Int. J. 8(4) 817 . Mod. and M.A.Peclet Number Correlations Pfannkuch. 169-282.O. J. D. Hydroscience 7.

Peclet Number Correlations .

J. Fluid Mech. (Also Katachi Society web pages) . 1956. Re ≈ 41 Taneda.High Reynolds Number  Single cylinder.

Diffusion. and Tailing . Dead End Pores.

.

 Re ~ 900 .

Buoyancy  Equation of State    C  C0    T  T0   (C .C0   T  T . T )   0  C T  Incorporation of buoyancy as a velocity perturbation  0  C  C .T0  u  1/  f a e a  g 0 a 0 8 .

Buoyancy 8    1 u    faea   g  a 0 .