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

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

Journal Article · Wed Nov 01 04:00:00 EDT 2017 · Journal of Physical Chemistry. C

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

^[1]; Dazas, Baptiste ^[1]; ^[2]; ^[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. Lastly, 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.

View Accepted Manuscript (DOE)

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)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1465055

Alternate ID(s):: OSTI ID: 1483650

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

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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