(590g) Quantifying Confinement Effects on Fluid Transport Via Multi-Scale Simulations
With increasing global energy demands, unconventional formations, such as shale rocks, are becoming an important source of natural gas. Shale rocks are mudstones made up of organic and inorganic constituents of varying pore sizes (1-500nm). Extensive efforts focus on understanding the complex behavior of fluids (including their transport in the sub-surface) to maximize natural gas yields. With cutting-edge imaging technologies, detailed structural and chemical description of shale rocks can be obtained at different length scales. With this level of experimental quantification, it becomes feasible to directly compare and validate the results from simulations and theoretical studies, which have predicted that confinement affects both structure and transport of confined fluids. We present here selected simulation results for the structure and transport of confined fluids. However, most of these studies are focused on single pores: is it possible to extrapolate from these results and predict, for example, fluid transport in heterogeneous pore networks? We discuss here some results achieved implementing non-equilibrium molecular dynamics, lattice Boltzmann simulations, as well as stochastic approaches based on kinetic Monte Carlo. We attempt to identify conditions at which each approach is preferable, based on our experience and comparison against experimental data.