Pitch presentation Modeling of coupled processes in ... · Pitch presentation Modeling of coupled...
Transcript of Pitch presentation Modeling of coupled processes in ... · Pitch presentation Modeling of coupled...
Pitch presentation
Modeling of coupled
processes in
nanoporous media. From
molecular dynamics
information to reactive
transport modeling
C. Tournassat in collaboration with
C.I. Steefel (LBNL)
• Basis for reactive transport modeling:
coupling transport and reactions
Coupled processes
• Basis for reactive transport modeling:
coupling transport and reactions
• Existence of coupling of forces of one
type and fluxes of another type
Coupled processes
Terminology of coupled fluxes
Gradients
FluxFluid pressure,
∇p
Temperature,
∇T/T
Electrical
potential, ∇ψ
Chemical
potential, ∇μi
Fluid Darcy Thermo-osmosis Electro-osmosis chemical osmosis
Heat
Heat filtration
or mechano-
caloric effect
Fourier Peltier effect Dufour effect
Electrical
Streaming
potential (Rouss
effect)
Seebeck effect Ohm Diffusion current
Aqueous species i
(relative to the
fluid)
UltrafiltrationThermal diffusion
(Soret effect)Electrophoresis Fick
• Layered minerals
• Huge specific surface
area
• Small pores
• Charged surfaces
• Most of the water
volume is not electro-
neutral
High NaCl concentrationLow NaCl concentration
Same spike of 22Na+
Glaus, M. A.; Birgersson, M.; Karnland, O. & Van Loon, L. R. Environmental Science & Technology, 2013
Tournassat, C & Steefel C.I. Reviews in Mineralogy and Geochemistry, 2015, 80, 287-330
Reactive transport modeling with CrunchClay
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Pore scale and
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information
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Fick’s Law
Multi-
continuum
Nernst-
Planck
equation
Pore scale and
molecular scale
information
Continuum scale models Molecular dynamics
Next stepsGradients
FluxFluid pressure,
∇p
Temperature,
∇T/T
Electrical
potential, ∇ψ
Chemical
potential, ∇μi
Fluid Darcy Thermo-osmosis Electro-osmosis chemical osmosis
Heat
Heat filtration
or mechano-
caloric effect
Fourier Peltier effect Dufour effect
Electrical
Streaming
potential (Rouss
effect)
Seebeck effect Ohm Diffusion current
Aqueous species i
(relative to the
fluid)
UltrafiltrationThermal diffusion
(Soret effect)Electrophoresis Fick
+ integrating small scale information