Pore-scale modeling of nanoparticle transport and retention in real porous materials

Modern pore-scale modeling has the ability to simulate flow and particle (i.e., colloids, nanoparticles) transport at the pore- and particle-scale in realistic porous media. The pore structure of a material can be obtained through x-ray micro tomography (XCT) or a similar three-dimensional imaging technique. From these data sets, fluid and particle transport can be simulated by direct numerical simulation of the fundamental equations of motion. In this paper, we employ the finite element method to simulate Stokes flow and, after the flow field is resolved, Lagrangian particle tracking to track the fate and transport of nanoparticles (NPs). The presented methodology for direct numerical modeling allowed the simulation of NP transport in real materials (i.e., natural or engineered samples that experiments can be performed on rather than a computer-generated porous medium) in larger domains or with more particles than previous works. XCT images of a micromodel and a Berea sandstone were used as the computational domains to analyze the effect of particle diameter, attractive and repulsive surface forces, flow rate, surface capacity, and XCT image-based mineralogy on particle transport. In the micromodel simulations, in the presence of attractive surface forces, NP effluent recovery increased as particle diameter increased and as flow rate increased – findings qualitatively consistent with published experimental data. The use of XCT image-based mineralogy to spatially distribute attachment sites (i.e., clay) in the Berea showed no difference in particle retention when compared to a random distribution of attachment sites. These results are being used to help understand ongoing micromodel experiments and to design continuum-scale models of NP transport.