One of the emerging scientific challenges at the forefront of developing sustainable subsurface energy technologies is a limited understanding of the organization and transport behavior of fluids in nanoconfined and disordered porous networks in subsurface environments. With rising interest in harnessing the subsurface environments to store fluids as in the case of CO2 storage, recover fluids in the context of CO2 utilization for enhanced hydrocarbon recovery, or mine hot fluids for heat recovery in the context of geothermal energy systems, there is a need to (i) explore the influence of hydration on the organization and transport properties of confined fluids, (ii) elucidate the role of pore size on CO2 induced displacement and diffusive transport of hydrocarbons in unconventional environments (e.g., shale), and (iii) understand how CO2 influences the aggregation of polyaromatic macromolecules such as kerogen or asphaltenes which have the potential to block pore spaces and limit transport through porous media. Therefore, the objective of these studies is to elucidate the role of solid interfaces and confinement on the organization and transport behaviors of CO2 with respect to other confined fluids including water, light and heavy hydrocarbons using classical molecular dynamics simulations. These studies represent the use of classical molecular dynamics to predict the organization and transport behavior of confined fluids at conditions that are challenging to achieve experimentally.

Towards understanding the role of solid interfaces and confinement on fluid organization and transport: Case studies of CO2 interactions with hydrocarbons in confined subsurface porous environments using classical molecular dynamics simulations

2019 Fall National Meeting

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