Hydrophobic Solvation of Gases (CO2, CH4, H2, Noble Gases) in Clay Interlayer Nanopores

Gadikota, Greeshma; Dazas, Baptiste; Rother, Gernot; Cheshire, Michael C.; Bourg, Ian C.

doi:10.1021/acs.jpcc.7b09768

Title: Hydrophobic Solvation of Gases (CO₂, CH₄, H₂, Noble Gases) in Clay Interlayer Nanopores

Journal Article · Wed Nov 01 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b09768· OSTI ID:1465055

^[1]; Dazas, Baptiste ^[1];

^[2];

^[1]

Princeton Univ., Princeton, NJ (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

In the past few years, experimental studies have shown that CO2 is roughly 5 times more soluble in water-saturated clay interlayer water than in bulk liquid water. The fundamental basis of this selectivity remains unknown, as does its relevance to other gases. Here, we use molecular dynamics (MD) simulations and gravimetric adsorption experiments to determine the solubilities of CO2, CH4, H2, and noble gases in clay interlayer water. Our results confirm that clay minerals, despite their well-known hygroscopic nature, have a significant hydrophobic character at the atomistic scale. The affinity of dissolved gases for the clay surface shows significant variations related to the size and shape of the adsorbing molecules and the structuring of interfacial water by clay surfaces. Our results indicate that dissolved gases likely do not behave as inert tracers in fine-grained sedimentary rocks such as shale and mudstone, as routinely assumed in groundwater hydrology studies. Our results have implications for the fundamental science of hydrophobic adsorption, for the use of dissolved gases as tracers of fluid migration in the subsurface, and for low-carbon energy technologies that rely on fine-grained sedimentary rocks, such as carbon capture and storage, nuclear energy, and the transition from coal to natural gas.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Nanoscale Control of Geologic CO2 (NCGC); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1465055

Alternate ID(s):: OSTI ID: 1483650

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 47; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 47 works

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Clay, Water, and Salt: Controls on the Permeability of Fine-Grained Sedimentary Rocks

Journal Article · Fri Sep 01 00:00:00 EDT 2017 · Accounts of Chemical Research · OSTI ID:1465055

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Title: Hydrophobic Solvation of Gases (CO2, CH4, H2, Noble Gases) in Clay Interlayer Nanopores

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Title: Hydrophobic Solvation of Gases (CO₂, CH₄, H₂, Noble Gases) in Clay Interlayer Nanopores