Lattice kinetic theory II: complex fluids

Sauro Succi
Istituto Applicazioni Calcolo, CNR, Roma, Italy
Research Associate, Harvard University, Cambridge, USA

Summerschool, Jyvaskyla, Aug 2007

The man-centered hierarchy (1nm-1Km)

MACROSCOPIC
NAVIER-STOKES

(continuum description)

Chapman-Enskog
KINETIC
(LATTICE BOLTZMANN)

(Particles p.d.f.)

?
MICROSCOPIC
MOLECULAR DYNAMICS
(particle-particle interactions)

Three-dimensional lattice: Platonic hydro

f i (r ; t ) f (r , vi ; t )

Forcing terms: projection route

r1 r t 2 r r
t
2
Fi w i [F 1i F ci F : (cici c s I)]
0

r r
F( x, t) f
Sv
r
m
v

Fi t |coll R
i
r
r u
r
Fici t |coll a
i
t
r r P
r r rr
Ficici t |coll (au ua) /2
i

Forcing terms: projection route

r1 r t 2 r r
t
2
Fi w i [F 1i F ci F : (cici c s I)]
0

F R
r1
r 2
F a/c s
0

c s ( w ic i ) /D
2

t2
rr
rr
4
F (au ua) /2c s

External/Internal Forces: Shifted equilibria

r
F r eq
C( f ) v f ( f eq f )
m

r
F r eq
v f ( f eq f ) [ f eq (v a ) f ] O( 2 )
m

(v a ) u v (u a ) v u

u a
u
Discrete speeds untouched: free-flight!!!

Shifted equils: the Fokker-Planck connection

uc i (u a )c i
uuc ic i (u a )(u a )c ic i uuc ic i 2uac i aa

rr
( aa: v v ) f

Lattice Fokker-Planck: diffusion in v-space

LB for non ideal fluids:pseudopotentials

Ising-like: with moving spins

---------------------------

--------------------------

r
r
r
F( x) G ci ( (x))( (x ci ))
i

: Free energy
G : Coupling strength
Interfaces emerge from microdynamics
(Gustensen-Rothman 1992, Shan-Chen,
Swift, Yeomans, 1996, Care, Halliday, 2005)

Continuum (link to 2-body correlation function)

F(x) (x) G(r) (x r)r dr

N

1
F(x) (x){ G(r)r n r dr}(x ) n (x)
n 0 n!
F(x) (x){G2 x (x) G (x) ...}
3
4 x

Shan-Chen pseudo-potential

PseudoP

EoS:

Surftens:

Atomistic details

Density dependent
--------------->

bdb (g, )sin d

Shan-Chen pseudopotential

Calibrating the density ratio

The parameter G (inverse temperature) determines the surface

tension and the density ratio between gas and liquid phase

Shan-Chen, pros and cons

Simple and elegant

Efficient

Spurious currents (isotropy)

EoS and surftens, same G
Thick interface (w~5 dx)

Moving droplets, jets: still a challenge

Beyond Shan-Chen
Standard vs. 2-belt

Standard Shan-Chen
model

2-belt model

Higher order lattices

Coding up Shan-Chen (a new world in a few lines )

For (ix=1;ix<Nx;ix++{
For (iy=1;iy<Ny;iy++{
Fx=Fy=0;
/* SC Force */
for(k=0;k<Npop;k++ {
PsiC = 1.-exp(-rho[ix][iy]);
PsiE = wnn*(1.-exp(-rho[ix+1][iy]));
PsiW = wnn*(1.-exp(-rho[ix-1][iy]));
PsiNE = wnnn*(1.-exp(-rho[ix+1][iy+1]))

Fx =+ G*PsiC*(PsiE-PsiW+PsiNE-PsiNW+PsiSE-PsiSW);
Fy =+ G*PsiC*(PsiN-PsiS+PsiNE-PsiSE+PsiNW-PsiSW);
}
/*

Update populations */
fE[ix][iy] = fE[ix][iy] + wnn*Fx*tau/rho[ix][iy];
fS[ix][iy] = fS[ix][iy] - wnn*Fx*tau/rho[ix][iy];
fNE[ix][iy] = fNE[ix][iy] + wnnn*(Fx+Fy)*tau/rho[ix][iy];
.

Mimicking the liquid-wall interactions

We assign at the points belonging to the wall a density w
Tuning w we are able to modify and control the contact angle

Scheme for a two-phase LB model

Effective channel
w

l
vf

Liquid

Gas

Periodic boundary conditions

Simulation of Colloids (multiscale)

Colloids:
size 10 nm 1 micron
mesoscopic time scales
Solvent:
atomistic time (~ 1 ps) and
length scales (~ )

Simulation difficult due to different time and length scales

Coarse graining of solvents degrees of freedom

Colloids

3D is nightmarish

Charged Colloids

Coupling LB to Langevin/Molecular Dynamics

Markers

Langevin dynamics

drp
vp
dt

dv p
dt

(v p u p ) p
Friction

Random

a pq
q

Conserv

Fluctuating LBE

1
i
f i x c i,t 1 f i x,t f i f ieq F

i F
0 F
1,a c ia F
2,ab c ia c ib G
gi
F
Mass Flucts

Mom

MomFlux

Fluctuation-Dissipation:

( x , t ) F
( x , t ) T
F
2,ab
1 1
2,cd
2
2
abcd (1,2)

Immersed Boundaries

r
F( r)

r r
r r
G(r r' )W (r' )dr'

B
C

r
W ( r)

C
C

C
C

C
C

rr
r
G( r, r' ) ( r' )

How many particles?

n
1
n
1nm 30 water molecules
3

n
N
R
3
n LB x

LBE merits
Linear scaling with solute DOF
(no action-at-distance)
Seamless solvent/solute coupling
(local,explicit)
No pressure solver, complex boundaries

Small timesteps
Rough time-marching
Moving boundaries still in flux