Quantifying Magnetic Resonance Effects Due to Solid–Fluid Interactions on Confined Water within Quartz-Lined Nanopores via Molecular Dynamics Simulations

Abstract

Nuclear magnetic resonance (NMR) relaxation time provides valuable information about properties of fluid and solid surfaces within rocks; however, the complexity of rock samples makes it difficult to quantify the effect of solid–fluid interactions on NMR measurements. Additionally, the ability of 2 MHz NMR equipment to probe nanopores is limited, while detailed analyses of fluid NMR properties in nanopores are possible through molecular dynamics (MD) simulations. We performed atomistic MD simulations to quantify the effect of solid–fluid interactions on confined water within hydroxylated slit and cylindrical quartz-lined rock pores (slit width and cylinder radius from 1 to 9 nm). NMR properties along with density profiles and mean-squared displacements (MSD) were calculated to quantify the effect of solids on relaxation times. MD results indicate that the surface chemistry of slit and cylindrical pores causes differences in density profiles and NMR properties of water confined in silica nanopores. Structural features present in density profiles are important to interpret both MSD and NMR relaxation properties. Intramolecular correlation times are shorter than intermolecular correlation times except when water is confined inside a 1 nm slit pore. These results highlight the importance of pore size on the solid–fluid interactions at the nanoscale. Layer analysis of confined water shows that NMR relaxation times of central layers in small nanopores are not the same as bulk relaxation time. This difference originates an overestimation of pore-size distributions of tight rocks from NMR measurements via Brownstein–Tarr’s equation. Furthermore, relaxation times of water layers indicate that the effect of solid surfaces on NMR relaxation times in a 3 nm slit pore is 15.32% of those in a 9 nm slit pore.