Bridging adsorption behavior of confined CH4-CO2 binary mixtures across scales

Liu, Lingfu; Zhao, Yulong; Luo, Mingyao; Zhang, Liehui; Aryana, Saman A.

doi:10.1016/j.fuel.2023.129310

Title: Bridging adsorption behavior of confined CH₄-CO₂ binary mixtures across scales

Journal Article · 07 August 2023 · Fuel

DOI: https://doi.org/10.1016/j.fuel.2023.129310 · OSTI ID:2345041

^[1]; Zhao, Yulong ^[2]; Luo, Mingyao ^[2];

^[2];

^[3]

University of Wyoming, Laramie, WY (United States); Stanford University
Southwest Petroleum University, Chengdu (China)
University of Wyoming, Laramie, WY (United States)

An accurate understanding of the competitive adsorption of CH₄-CO₂ binary mixtures in nano-confined systems is critical for engineering CO₂ storage in shale gas reservoirs. Due to difficulties in making reliable experimental observations in nano-scale, atomistic simulations (ASs), such as the Grand Canonical Monte Carlo (GCMC) method, provide a viable approach to studying the adsorption behavior of confined fluids. ASs are, however, limited in the size of the compositional domain due to the high computational cost. This work proposes a framework that combines AS and the lattice Boltzmann (LB) method to bridge the physics of confined fluids across scales. The Peng–Robinson equation of state (PR-EoS) produces fugacity coefficients, which serve as input for conducting multi-component GCMC simulations. These GCMC simulations explore the competitive adsorption behavior of CH₄-CO₂ in nano-slits at various composition, pressure, and channel-width conditions. Both components generate adsorption layers with high densities near the walls with CO₂ preferentially adsorbing compared to CH₄ on the organic walls of carbon sheets. At the mesoscale, a pseudopotential model represents the intermolecular forces in multi-component, multiple-relaxation-time LB simulations. The LB simulations are in good agreement with the GCMC results, allowing us to obtain values for tunable LB parameters. We then extend the use of LB to simulate adsorption behavior in complex networks with nano-sized channels. The phase behavior and fluid properties in the complex geometries of nano-channels differ from nano-slits and bulk systems. Furthermore, the bridging of physics from GCMC (microscale) to LB (mesoscale) via the macroscale PR-EoS connects the adsorption behavior of binary systems across scales.

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

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

Grant/Contract Number:: SC0019165

OSTI ID:: 2345041

Journal Information:: Fuel, Journal Name: Fuel Vol. 354; ISSN 0016-2361

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Bridging adsorption behavior of confined CH4-CO2 binary mixtures across scales

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Title: Bridging adsorption behavior of confined CH₄-CO₂ binary mixtures across scales