Scale translation yields insights into gas adsorption under nanoconfinement

Abstract

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. 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.