(309h) Quantifying Confinement Effects on Fluid Transport Via Multi-Scale Simulations

The energy sector continues to transform itself. Innovations such as hydraulic fracturing and horizontal drilling let to unconventional hydrocarbons production. Attention to societal demands, and the expected production of blue hydrogen at scale is leading to significant attention to carbon sequestration in geological formations. Both these applications, as well as many others, require quantitative understanding, predicting, and ultimately controlling the complex behaviour of fluids (including their transport in the sub-surface) confined in narrow pores. Prof. Gubbins has pioneered the use of computer simulations for elucidating such phenomena. Building on the extensive body of results produced by his group, we will discuss recent developments that benefit from cutting-edge imaging technologies, which provide detailed structural and chemical description of rocks 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. We will present selected simulation results for structure, wetting, and transport of confined fluids. While most of these studies are focused on single pores, we will also present results achieved implementing non-equilibrium molecular dynamics, lattice Boltzmann simulations, as well as stochastic approaches based on kinetic Monte Carlo that allowed us to predict the fluid behaviour at multiple length and time scales. We will attempt to identify conditions at which each approach is preferable, based on comparison against experimental data. We will conclude suggesting a possible extension to applications that require combining transport and reaction modelling.