Moleclular Simulation of CO2 Brine Mineral

8/12/2019 Moleclular Simulation of CO2 Brine Mineral

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Molecular Simulation of Carbon Dioxide,

Brine, and Clay Mineral Interactions

Craig M. Tenney and Randall T. Cygan

Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation,a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energys

National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND 2013-6721P


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injection wellabandoned wellfault

caprock

storagezone

caprock jointing

1 kmScale:

Slide from: CFSES EFRC Science Review;

Denver, CO; January 2012; Joe Bishop (SNL)

Field-scale modeling


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log Time (s)

-15 -12 -9 -6 -3 0 3 6 9 12 15

logDistance

(m)

-9

-6

-3

0

3

6

Finite

Element

Analysis

Continuum

Methodsand

Mesoscale

Modeling

MolecularMechanics

Quantum

Mechanics

m

m

mm

km

min yearday Mamssns

psfs

e

atoms

nm

blobs

s ka

bulk

Multiscale simulation


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Geological carbon storageUp Close

reservoir rock cap rock

Source: Cooperative Research Centre

for Greenhouse Gas Technologies,

http://www.co2crc.com.au/

Source: Hongkyu Yoon (SNL)


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Sub-pore scale

interfacial tension 12 surface free energy

contact angle indication of wettability

C12S2S1 cosggg

Source: Kuldeep Chaudhary (UT Austin)


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Pore- and field-scale

capillary pressure pc overpressure required to

displace current fluid withnew fluid

relative permeability

fractional permeability ofa fluid in the presence ofother fluid(s)

rp

c

C12cos2 g

liquid CO2

Water (10% NaBr)

10-3m

Source: Kuldeep Chaudhary (UT Austin)


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Molecular simulation of aqueous andsupercritical CO2nanodroplets

H

Al

Si

Osiloxane surface

(hydrophobic)

gibbsite surface(hydrophilic)

kaolinite


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Simulation details

(20 x 20 x 17) nm

3 kaolinite layers(bottom two fixed)

330K, 20MPa10-15 ns

CO2in H2O 600k atoms

H2O in CO2 300k atoms

brine systems 0.7 M NaCl

0.2 M CaCl2


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siloxane (hydrophobic) surface0.7M NaCl in CO2initial configuration

front view oblique view


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siloxane (hydrophobic) surface0.7M NaCl in CO2final configuration



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carbon dioxidewater


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water Na+ Cl


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gibbsite (hydrophilic) surfaceCO2in H2O initial configuration



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gibbsite (hydrophilic) surfaceCO2in H2O final configuration


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gibbsite (hydrophilic) surfaceCO2in H2O final configuration

carbon dioxidewater


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gibbsite (hydrophilic) surfaceCO2in 0.7M NaCl final configuration


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carbon dioxidewater


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water Na+ Cl


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gibbsite (hydrophilic) surfaceCO2in 0.2M CaCl2final configuration


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carbon dioxidewater


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water Ca2+ Cl


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Acknowledgments

Simulation development aided by discussions with

Louise Criscenti (SNL)

Ian Bourg (LBNL)

This research is funded by the Center for Frontiersof Subsurface Energy Security(CFSES), a U.S.Department of Energy Office of Basic Energy

Sciences Energy Frontier Research Center, under

Contract No. DE-SC0001114.


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supplementary slides


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siloxane (hydrophobic) surfaceCO2in H2O

initial final


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siloxane (hydrophobic) surfaceCO2in H2O final configuration

top view front view


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carbon dioxidewater


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siloxane surface H2O in CO2


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siloxane surface H2O in CO2

carbon dioxidewater


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siloxane surface 0.2M CaCl2in CO2

water Ca2+ Cl


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carbon dioxidewater


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water Ca2+ Cl


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CO2and H2O in mica slit poresinitial configuration


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CO2and H2O in mica slit poresfinal configurations


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CO2and H2O in mica slit poresfinal configurations


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CO2and H2O in mica slit poresCO2density


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CO2and H2O in mica slit poresH2O density


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CO2and H2O in mica slit poresK+density


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Summary

kaolinite hydrophilic surface layers of water (and ions) completely displace CO2

kaolinite hydrophobic surface strong CO2wetting in presence of water and brine

weak water and brine wetting in presence of CO2 mica slit pores

unconfined CO2is completely displaced by well-developed water layers

strongly confined CO2displaces diffuse waterlayers, slightly altering contact angle

Moleclular Simulation of CO2 Brine Mineral

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