Scale translation yields insights into gas adsorption under nanoconfinement

Liu, Lingfu; Frouté, Laura; Kovscek, Anthony R.; Aryana, Saman A.

doi:10.1063/5.0212423

Scale translation yields insights into gas adsorption under nanoconfinement

Journal Article · Wed Jul 17 00:00:00 EDT 2024 · Physics of Fluids

DOI:https://doi.org/10.1063/5.0212423· OSTI ID:2403506

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University of Wyoming, Laramie, WY (United States); Stanford University
Stanford University, CA (United States)
University of Wyoming, Laramie, WY (United States)

This work describes a scale-translating simulation framework to investigate gas adsorption behavior in nanoconfined pores. The framework combines molecular simulations (MSs), equation of state (EoS), and lattice Boltzmann (LB) simulations. MSs reveal the physics of methane adsorption in nano-sized pores, where input values of fugacity coefficients are optimized based on EoS predictions. Then, an LB free-energy model, which incorporates a viral EoS, upscales intermolecular forces and estimates adsorption behavior via a proposed fluid–wall interaction model. Armed with the values of the LB interaction parameter as a function of pressure, the LB model is used to predict fluid behavior in irregular nanopores, and the results are validated against reference MS data. The LB model is then used to study adsorption behavior at a continuum scale in representative organic shale nanopores based on finely characterized Vaca Muerta shale samples. Furthermore, the results show that methane adsorption could significantly increase contained fluids by 10%–25% in pores smaller than 20 nm. However, in larger pores (40 nm to 90 nm), adsorption's impact diminishes to 2%–3%, suggesting sorption's negligible role beyond a 40 nm pore size.

View Accepted Manuscript (DOE)

Research Organization:: Stanford University, CA (United States)

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

Grant/Contract Number:: SC0019165

OSTI ID:: 2403506

Journal Information:: Physics of Fluids, Journal Name: Physics of Fluids Journal Issue: 7 Vol. 36; ISSN 1070-6631

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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