Pitch presentation Modeling of coupled processes in ... · Pitch presentation Modeling of coupled processes in nanoporous media. From molecular dynamics information to reactive transport

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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Fick’s Law

Multi-

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Nernst-

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Pore scale and

molecular scale

information

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Fick’s Law

Multi-

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Planck

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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