From Nano to Macro, From Simulations to Applications: A Collaborative Academic Journey

Abstract:  

Atomistic molecular simulations are well suited for investigating the properties of fluids in narrow pores. The advent of shale gas allowed our community to become relevant for the energy sector. It was possible to both explain experimental neutron scattering data and suggest approaches to enhance hydrocarbon production while storing CO2. However, how can one translate single-pore results to the actual application? The NSF supported a workshop where industry explained some of the limitations, and the European Commission enabled a consortium to tackle those challenges with the goal of reducing the environmental impact of the sector. This collaboration allowed us to use, e.g., X-ray tomography to interrogate the rock structure and connectivity, and kinetic Monte Carlo to identify the rate limiting steps faced by the technology. Atomistic simulations continue to uncover unexpected phenomena, and this understanding allows us to pivot such understanding to related applications. For example, it is possible to connect geothermal energy (supported by the EU consortium Science4CleanEnergy) and intermittent geological hydrogen storage (supported by the National Science Foundation). We are now exploring how these concepts and workflows could become useful for engineering polymeric membranes for gas separations. In collaboration with new colleagues, we are now discovering the preferential pathways of different gases (CO2 vs. CH4) within nano-composite membranes.