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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
front view oblique view
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siloxane (hydrophobic) surface0.7M NaCl in CO2final configuration
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siloxane (hydrophobic) surface0.7M NaCl in CO2final configuration
carbon dioxidewater
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siloxane (hydrophobic) surface0.7M NaCl in CO2final configuration
water Na+ Cl
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gibbsite (hydrophilic) surfaceCO2in H2O initial configuration
front view oblique view
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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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gibbsite (hydrophilic) surfaceCO2in 0.7M NaCl final configuration
carbon dioxidewater
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gibbsite (hydrophilic) surfaceCO2in 0.7M NaCl final configuration
water Na+ Cl
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gibbsite (hydrophilic) surfaceCO2in 0.2M CaCl2final configuration
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gibbsite (hydrophilic) surfaceCO2in 0.2M CaCl2final configuration
carbon dioxidewater
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gibbsite (hydrophilic) surfaceCO2in 0.2M CaCl2final configuration
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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siloxane (hydrophobic) surfaceCO2in H2O final configuration
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siloxane (hydrophobic) surfaceCO2in H2O final configuration
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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siloxane surface 0.2M CaCl2in CO2
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siloxane surface 0.2M CaCl2in CO2
carbon dioxidewater
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siloxane surface 0.2M CaCl2in CO2
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