Breakthrough pressure of oil displacement by water through the ultra-narrow kerogen pore throat from the Young–Laplace equation and molecular dynamic simulations

As one common unconventional reservoir, shale plays a pivotal role to compensate the depletion of conventional oil resources. There are numerous nanoscale pores and ultra-narrow pore throats (sub 2 nm) in shale media. To displace oil through ultra-narrow pore throats by water, one needs to overcome excessively-high capillary pressure. Understanding the water–oil two-phase displacement process through pore throats is critical to numerical simulation on tight/shale oil exploitation and ultimate oil recovery estimation. In this work, we use molecular dynamics simulations to investigate oil (represented by n-octane) displacement by water through a ~2 nm kerogen (represented by Type II-C kerogen) pore throat. Besides, the applicability of the Young–Laplace equation to the ultra-narrow kerogen pore throat has been assessed. We find that although the Type II-C kerogen is generally oil-wet, water has an excellent displacement efficiency without the oil film on the substrate, thanks to the hydrogen bonding formed between water and heteroatoms (such as O, N, and S) on the kerogen surface. Unlike previous studies, the capillary pressure obtained from the widely used Young–Laplace equation shows a good agreement with the breakthrough pressure obtained from MD simulations for the ∼2 nm kerogen pore throat. Our work indicates that explicitly considering intermolecular interactions as well as atomistic and molecular level characteristics is imperative to study the two-phase displacement process through ultra-narrow pore throats.