de Andrade, Deraldo de Carvalho JacobinaNojabaei, Bahareh2021-09-272021-09-272021-09-18de Andrade, D.C.J.; Nojabaei, B. Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study. Nanomaterials 2021, 11, 2431.http://hdl.handle.net/10919/105075In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected bulk and a 5-nm pore in the middle; and the bulk connected to 5-nm and 2-nm pores. Our results show that nanopore confinement influences the phase equilibrium of the multicomponent hydrocarbon mixtures and this effect is stronger for smaller pores. We recognized multiple adsorbed layers of hydrocarbon molecules near the pore surface. However, for smaller pores, adsorption is dominant so that, for the 2-nm pore, most of the hydrocarbon molecules are in the adsorbed phase. The MD simulation results revealed that the overall composition of the hydrocarbon mixture is a function of pore size. This has major implications for macro-scale unconventional reservoir simulation, as it suggests that heterogenous shale nanopores would host fluids with different compositions depending on the pore size. The results of this paper suggest that modifications should be made to the calculation of overall composition of reservoir fluids in shale nanopores, as using only one overall composition for the entire heterogenous reservoir can result in significant error in recovery estimations.application/pdfenCreative Commons Attribution 4.0 Internationalnanoporeconfinement effectporous mediashalephase behaviorhydrocarbon mixturemolecular dynamicsArticle - Refereed2021-09-25https://doi.org/10.3390/nano11092431