Bridging confined phase behavior of CH4-CO2 binary systems across scales

Liu, Lingfu; Nieto-Draghi, Carlos; Lachet, Véronique; Heidaryan, Ehsan; Aryana, Saman A.

doi:10.1016/j.supflu.2022.105713

Bridging confined phase behavior of CH₄-CO₂ binary systems across scales

Journal Article · Thu Aug 18 00:00:00 EDT 2022 · Journal of Supercritical Fluids

DOI:https://doi.org/10.1016/j.supflu.2022.105713· OSTI ID:1910157

^[1]; ^[2]; Lachet, Véronique ^[2]; Heidaryan, Ehsan ^[3]; ^[4]

Univ. of Wyoming, Laramie, WY (United States); Stanford University
IFP Energies Nouvelles, Rueil-Malmaison (France)
Univ. of Sao Paulo (Brazil)
Univ. of Wyoming, Laramie, WY (United States)

Phase behavior of confined fluids may deviate significantly from that of the bulk fluid due to the fluid-wall interactions being a significant portion of all intermolecular interactions under confinement. Despite recent advancements in understanding confined phase behavior of pure fluids, confined phase behavior of mixtures remains an understudied topic. In this work, we examine the confined phase behavior of a CH₄-CO₂ binary system by combining Monte Carlo (MC) simulations, a cubic equation of state (EoS), and the lattice Boltzmann method (LBM). First, the effects of confinement on density and phase distribution in nano-size pores are established using Gibbs Ensemble MC calculations, which produce precise results of liquid and vapor confined pressures and account for the modification of the phase change location. By comparing the phase envelopes of bulk and confined mixtures at a fixed temperature, here it is observed that the phase envelopes shrink with reductions in pore size. Based on this observation, we extend a modified Peng-Robinson EoS, which was originally developed for pure fluids under confinement, to mixtures via van-der-Waals-type mixing rules and by accounting for shifts in the critical properties of confined CH₄-CO₂. The resulting phase envelopes are in good agreement with the MC data. In addition, a local density model is used in combination with the confined EoS to calculate adsorption isotherms of CH₄-CO₂ mixtures and to characterize the behavior of confined matter in nanopores. Finally, we incorporate this EoS in a multicomponent multiphase LBM that uses a pseudopotential model to represent intermolecular forces. This workflow utilizes multiscale simulation techniques to bridge the behavior of multicomponent systems across scales and to shed light on the confined phase behavior of CH₄-CO₂ binary systems.

View Accepted Manuscript (DOE)

Research Organization:: Stanford Univ., CA (United States); Energy Frontier Research Center (EFRC) (United States). Center for Mechanistic Control of Water-Hydrocarbon-Rock Interactions in Unconventional and Tight Oil Formations (CMC-UF)

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

Grant/Contract Number:: SC0019165

OSTI ID:: 1910157

Journal Information:: Journal of Supercritical Fluids, Journal Name: Journal of Supercritical Fluids Vol. 189; ISSN 0896-8446

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Carbon dioxide-methane mixtures
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Bridging confined phase behavior of CH4-CO2 binary systems across scales

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