Towards pore to process-scale science and engineering: Integrating multi-scale characterization of hierarchical and heterogeneous materials interactions with gases (CO₂, CH₄, H₂, and noble gases) using molecular dynamics simulations, in-operando synchrotron measurements, and bench-scale studies for sustainable energy and environment

Greeshma Gadikota (Princeton University)

Connecting the sub-nano- and meso-scale interactions of gases with hierarchical and heterogeneous materials in natural and engineered processes has applications for many areas such as the geologic storage of CO₂, enhanced hydrocarbon recovery, noble gases as tracers for hydrocarbon or CO₂ migration, and limiting the diffusion of H₂ from the corrosion of radioactive waste containers to prevent explosions. Other critical technical challenges in sustainable energy and environment are the development of thermodynamically downhill routes for CO₂ conversion and the safe and permanent storage of CO₂. To address these technical challenges, the diffusivity and partitioning behavior of the gases in confined pore spaces are determined using molecular dynamics simulations. These studies are complimented by in-operando multi-scale X-ray and neutron scattering measurements (USAXS/SAXS/WAXS and USANS/SANS) of gas interactions with hierarchical materials such as clays at elevated temperatures and pressures (T_max = 90 °C, P_max = 80 bar). Further, the engineered conversion of CO₂ to carbonates in heterogeneous materials (e.g., Ca- and Mg-silicates minerals and rocks), and the tuning of carbonate morphology and structure using bench-scale high pressure and high temperature reactors is investigated. The implications of these results for engineered and natural processes aimed towards sustainable energy and environment are evaluated.

NIST contact: Andrew J. Allen, x5982

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