WETTABILITY PHENOMENA
THROUGH SCALES: Tutorial on LBM
Caetano R. Miranda
Dept. of Materials Physics and Mechanics
Institute of Physics
University of Sao Paulo (USP)
São Paulo - Brazil
cmiranda@[Link]
Files and lecture notes
[Link]
Outline
• Wettability phenomena
• Lattice Boltzmann method (LBM)
• Wettability phenomena in heterogenous
surface through LBM
WETTABILITY
PHENOMENA
IOR & EOR
The main strategy is to reduce the interfacial tension (IFT)
or the viscosity of crude oil by molecular additives,
which can be adsorbed on the oil-fluid interface, or
migrate to the crude oil through the interface.
H2O + SiO2 nanoparticle
Oil Oil
Calcite
Calcite
Wettability
Case 1 - Low spreading coefficient Case 2 - High spreading coefficient
interaction brine - crude oil
Oil thin film interacting at three-phase
Accumulation, fractionation and release of interfaces (gas-brine-rock)
oil
Residual-Oil Recovery :
S > 0 → high recovery
S < 0 → low recovery
Three coexisting phases
How QM can help the O&G upstream industry ?
Multi-scale approach
MD (atomistic):
Nanoparticles < 20 nm
DLVO theory:
DFT + vdW Nanoparticles > 20 nm
NMR, Incorrect predictions for high
AFM,XAS level of salt % and low pH.
Development of polarazible
ab initio based interatomic
potentials
Interfacial and transport
properties
Stability
Diffusion
Surface tension
Viscosity
Lattice Boltzmann Adsorption energies and
Resident time
Case study: MD : nm ns
LBM : µm/mm μs/ms
Brine+NP/Oil/MMT System
T=300K – 400K
P=1 to 200atm
Oil Brine (8%NaCl + 2%CaCl2) Oil NP Brine
+NP
MD Physical properties
ρo=0.81 g/cm3; ρb=0.96 g/cm3; ρo=0.81 g/cm3; ρb=0.96 g/cm3;
ηo=3.62 mPa-s; ηb=0.79 mPa-s; ηo=3.60 mPa-s; ηb=0.88 mPa-s;
γob=43 mN/m; θw= 28o γob=38 mN/m; θw= 21o
LBM parameters:
G = 0.14; Gw =-0.015; G = 0.15; Gw =-0.02;
toil = 1.50; tbrine= 0.70 toil = 1.50; tbrine = 0.75
Interfacial tension from MD
Homogeneous surface - wet
Geometric method: determination of the contact angle
Homogeneous surface - wet
Homogeneous surface - no wet surface
Single Droplet on Micro Square-Post Patterned Surfaces
Y. Q. Zu and Y. Y. Yan, Sci Rep. 2016; 6: 1928
Single Droplet on Micro Square-Post Patterned Surfaces
Cross-section view of the droplet on the surface:(a) droplet on flat surface (b) droplet in
Cassie state (c) droplet in Wenzel state.
Y. Q. Zu and Y. Y. Yan, Sci Rep. 2016; 6: 1928
Single Droplet on Micro Square-Post Patterned Surfaces
Y. Q. Zu and Y. Y. Yan, Sci Rep. 2016; 6: 1928
Outline
• Wettability phenomena
• Lattice Boltzmann method (LBM)
• Wettability phenomena in heterogenous
surface through LBM
Lattice Boltzmann method (LBM)
• To simulate the fluid hydrodynamics of one or more
phases in distinct media.
• It can capture satisfactory phenomena like:
• Turbulence
• Phase separation
• Heat and solute transport
• Metastable states
• Evaporation
• Condensation
• Interactions between fluids and solids
• ...
Turbulence
Large Reynolds numbers:
Phase separation
Lattice Boltzmann method (LBM)
• It has been used with success over several fields: :
• Enhanced Oil Recovery (EOR)
• Carbon capture and sequestration
• Blood dynamics
• Infrastructure (Civil Engineering)
• ...
Lattice Boltzmann method (LBM)
Basic Idea
• Gas/fluids are composed by interacting particles that can
be described as “classical particles”
•Given the large amount of particles, a statistical
treatment is considered.
• The most simple way to describe the system dynamics is
considering: 1) flux and 2) collision between particles.
Molecular Dynamics X LBM :
a Soccer perspective
• Random
• Collisions
• Interactions between
players result in a goal
foosball
Simple way to describe
the movement of players
during a game
Lattice Boltzmann Method X Soccer Game
• Players are confined
• Interactions between players is
maintained to attain a goal
Lattice Boltzmann Method X Soccer Game
LBM is very similar to the foosball idea
Collection of virtual particles with a
Microscopic particles finite amount of the fluid velocity
inside fluids moving along the lattice links
Interaction between particles
is through the streaming and
collision steps
DYNAMICS
Lattice Boltzmann Method
Physical properties are described by a set of distribution functions
defined on each direction of the lattice
Probability of the amount of
fluid in each lattice direction
Lattice Boltzmann Method
Dynamics is described by 2 steps:
Collision Step
Ensure the correct description of equilibrium properties
Lattice Boltzmann Method
Dynamics is described by 2 steps:
Streaming Step
Time evolution
LBM: Shan-Chen model
Phys. Rev. E 47, 1815-1819 (1993)
Lattice velocity components:
LBM: Shan-Chen model
Phys. Rev. E 47, 1815-1819 (1993)
Equations of motion: Boltzmann equation
Equilibrium
distribution
function:
Macroscopic properties: Velocities
Visosity
Density
Equation of state (EOS):
LBM: Shan-Chen model
Phys. Rev. E 47, 1815-1819 (1993)
The interactions:
-Fluid-fluid (two-phase systems)
-Fluid-solid (wettability)
-External forces: gravity
These interactions can be introduced as variations of the
momentum :
Interação
Solid-fluidfluido-fluido
interaction
Gravidade
S=0: No Solid
Gads
G: : defines
define superficial/interfacial S=1: Solid phase
wettability
tensão
LBM: Shan-Chen model
Phys. Rev. E 47, 1815-1819 (1993)
Ingredients:
•Density
•Viscosity (through the relaxation time t)
•Surface and interfacial tension (through G)
•wettability (through Gad)
• Gravity
• Other external fields (Temperature gradient, electric
and magnetic fields, ...)
Explicit Forcing Lattice Boltzmann Method
Porter et al., Phys. Rev. E 86, 036701 (2012)
• Multicomponent interparticle-potential LBM
• External forces are incorporated into the discrete
Boltzmann equation for each component
• Viscosity-independent equilibrium densities
• Kinematic viscosity ratios greater than 1000
Streaming
Collision Forcing terms
Outline
• Wettability phenomena
• Lattice Boltzmann method (LBM)
• Wettability phenomena in heterogenous
surface through LBM
Simulation: homogenous surface
Compile the codes:
Parameters:
•t=1
•Gad = -120.0
•Gw = -250.0
•Gravity = 0.0
•Droplet density= 500
•Density (out of the droplet)= 100
•Lattice size: 128x80
•Time: Nt = 3000
•Interval in time to print the results: Ntdis = 100
•Droplet radiius= 15 lu
•Position of the droplet´s center (x,y) in l.u.: 64 9
Simulation: homogenous surface
LBM simulation:
Step 1: Define the surface´s topology from an input file
Convert a bmp file in to text file
Copy the file with the name ´[Link]´
To generate the topology surface input file:
Let us use the bmp2top.x to convert the [Link] to be used in the
shanchen.x code.
Simulation: homogenous surface
LBM simulation:
Step 1: Define the surface´s topology from an input file
Convert a bmp file into text file
Execute the bmp2top.x file
•It will create an text file ([Link]) with 128x80 dimension.
•Modify the name of the [Link] to keep this specific topology
(homogenous)
•bmp2top.x overwrites the [Link] in each run.
Simulation: homogenous surface
Code running:
Simulation: homogenous surface
Results: FILE [Link]
X Y Pressure Velocities-X Velocities-Y
Simulation: homogenous surface
Results: Density profile
Simulation: heterogenous surface
Surface TYPE I
a=4
b=4
h=8
b
a
h
Simulation: heterogenous surface
Surface TYPE I
a=6
b=4
h = 10
b
a
h
Simulation: heterogenous surface
Surface TYPE I
a=4
b=6
h=8
b
a
h
Computer experiments – part 1
• Vary the Gw values within the interval (-327, -46).
• Verify how the contact angle is affected by this
quantity.
• Generate a curve (Contact angle versus Gw)
Computer experiments – part 2
• Simulate the Cassie and Wenzel states for different
surfaces:
a = 4 e b = 4 (topology_hetero_1.bmp);
a = 6 e b = 4 (topology_hetero_2.bmp);
a = 4 e b = 6 (topology_hetero_3.bmp).
Computer experiments - Challenge
• Verify the effects of gravity over the Cassie and
Wenzel´s states.
• Use values of the order of 10-5.
y g