Theme 2: Transport
MD simulation of MMT clay with interlayer water – O (red), Si (Yellow), Al (gray), Na (purple), Cl (green), C (black or dark gray).
Pure component adsorption/desorption on coal (left) and desorption scanning curves for methane (right) from Jessen et al. (2008).
Significant gaps exist in our fundamental knowledge of the physics of multicomponent, single and multiphase flow in heterogeneous nanoporous media as well as the interplay of sorption, transport, and flow. There is lack of data and models that, for instance, provide accurate representation ofphase equilibrium/nonequilibrium in these tight resources that can be implemented in varied simulation tools.
To enhance the fundamental understanding of the physical mechanisms, we propose a detailed investigation of the key critical underlying physical processes for temporal and spatial scales dictated by unconventional resources, including: equilibrium, phase transitions and transport properties; sorption phenomena, diffusion, viscous flow and transport. Delineating individual physical mechanisms in natural porous materials (such as shales) is a daunting task given the complex coupling(s) between the physical mechanisms and the heterogeneous and hierarchical structures of shales, but one that is especially critical when chemical reactions alter the underlying pore structure.
In our proposed effort to delineate the individual physical mechanisms and their coupling, we will include synthetic porous materials, as a reference, where the surface chemistry of the individual pores, the pore-size distribution and connectivity can be controlled. These fundamental studies on idealized system will be directly complemented by investigating the relevant behaviors of natural porous materials.
Theme Leader
