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Choudhary, Aditya

Publications and source records attributed to Choudhary, Aditya.

6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Roles of kaolinite-oil-gas molecular interactions in hydrogen storage within depleted reservoirs

Hydrogen is a clean alternative to fossil fuels, emitting only water vapor during combustion. In a future hydrogen economy, large-scale storage will be an important component of the supply chain. Due to its low volumetric density, conventional surface storage methods are inadequate. Underground hydrogen storage (UHS) offers a viable solution, enabling the storage of millions of cubic meters. Among potential geological sites, including salt caverns, aquifers, and depleted gas reservoirs, depleted oil reservoirs show promise. Studying hydrogen interactions with residual oil and reservoir minerals is vital for understanding the properties of hydrogen and the reservoir post-injection. In this work, we employed molecular dynamics simulations to gain molecular-level insights into these interactions. We investigated hydrogen dissolution in oil, adsorption at kaolinite/oil interfaces, the role of CO 2 as a cushion gas, and the influence of kaolinite’s hydrophobicity on H 2 behavior. The main findings include: (1) hydrogen dissolves more in oil than in water, (2) the introduction of CO 2 suppresses hydrogen dissolution in oil and reduces the interfacial tension (IFT) between oil and gas, (3) CO 2 decreases H 2 partitioning near kaolinite surfaces due to its strong affinity for the hydrophilic gibbsite surface of kaolinite, and (4) CO 2 is more effective than H 2 in reducing IFT between kaolinite and the oil–gas mixture. These findings emphasize the effectiveness of CO 2 as a cushion gas and the important role of clay hydrophobicity in UHS, providing insights that are challenging to obtain experimentally.

08 HYDROGEN↗
DOE OSTI2024

Interactions in misaligned layered materials

The deliberate introduction of stacking faults has been found to induce properties markedly distinct from those of perfectly stacked particles or sheets, with even minute deviations leading to significant alterations in material characteristics. In this review article, we discuss the effects of stacking faults – both linear and rotational – on surface structures influencing ion adsorption, particle–particle affinity governing crystal growth, friction, and electronic properties. In conclusion, our comprehensive overview sheds light on the multifaceted impact of stacking faults on these phenomena, offering insights that bridge multiple disciplines, and provides numerous interdisciplinary research questions, paving the way for future innovations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of mechanochemical interactions of hydrogen with earth materials in a subsurface gas storage

The goal of this project is to investigate the molecular interactions of H 2 with earth materials (EMs) that may potentially affect economics and safety of H 2 geological storage (HGS). We investigated (1) the H 2 intercalation into interlayers of phyllosilicates, (2) the competitive adsorption of H 2 /CH 4 onto porous materials, and (3) solubility of H 2 in interfacial and confined hydrocarbons. Our results indicate that (i) H 2 intercalation into hydrated interlayers is thermodynamically unfavorable and H 2 solubility in hydrated clay interlayers is in the same order of magnitude as that in bulk water, (ii) CH 4 outcompetes H 2 in adsorption onto kerogen, due to stronger CH 4 -kerogen interactions than H 2 -kerogen interactions, (iii) H 2 tends to dissolve more in oil than in water, and the introduction of CO 2 as a cushion gas reduces H 2 partitioning near the kaolinite surfaces. The outcomes provide foundational knowledge for preparing the USA for future storage site selection and storage system design, supporting DOE missions in clean and secured energy.

08 HYDROGEN↗
DOE OSTI2024

Confinement-induced clustering of H 2 and CO 2 gas molecules in hydrated nanopores

Gas molecule clustering within nanopores holds significance in the fields of nanofluidics, biology, gas adsorption/desorption, and geological gas storage. However, the intricate roles of nanoconfinement and surface chemistry that govern the formation of gas clusters remain inadequately explored. In this study, through free energy calculation in molecular simulations, we systematically compared the tendencies of H 2 and CO 2 molecules to aggregate within hydrated hydrophobic pyrophyllite and hydrophilic gibbsite nanopores. The results indicate that nanoconfinement enhances gas dimer formation in the nanopores, irrespective of surface chemistry. However, surface hydrophilicity prohibits the formation of gas clusters larger than dimers, while large gas clusters form easily in hydrophobic nanopores. Despite H 2 and CO 2 both being non-polar, the larger quadrupole moment of CO 2 leads to a stronger preference for dimer/cluster formation compared to H 2 . Here, our results also indicate that gases prefer to enter the nanopores as individual molecules, but exit the nanopores as dimers/clusters. This investigation provides a mechanistic understanding of gas cluster formation within nanopores, which is relevant to various applications, including geological gas storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nuclear magnetic resonance and molecular simulation study of H 2 and CH 4 adsorption onto shale and sandstone for hydrogen geological storage

Understanding pure H 2 and H 2 /CH 4 adsorption and diffusion in earth materials is one vital step toward a successful and safe H 2 storage in depleted gas reservoirs. Despite recent research efforts such understanding is far from complete. In this work we first use Nuclear Magnetic Resonance (NMR) experiments to study the NMR response of injected H 2 into Duvernay shale and Berea sandstone samples, representing materials in confining and storage zones. Then we use molecular simulations to investigate H 2 /CH 4 competitive adsorption and diffusion in kerogen, a common component of shale. Our results indicate that in shale there are two H 2 populations, i.e., free H 2 and adsorbed H 2 , that yield very distinct NMR responses. However, only free gas presents in sandstone that yields a H 2 NMR response similar to that of bulk H 2 . About 10 % of injected H 2 can be lost due to adsorption/desorption hysteresis in shale, and no H 2 loss (no hysteresis) is observed in sandstone. Here, our molecular simulation results support our NMR results that there are two H 2 populations in nanoporous materials (kerogen). The simulation results also indicate that CH 4 outcompetes H 2 in adsorption onto kerogen, due to stronger CH 4 -kerogen interactions than H 2 -kerogen interactions. Nevertheless, in a depleted gas reservoir with low CH 4 gas pressure, about ~30 % of residual CH 4 can be desorbed upon H 2 injection. The simulation results also predict that H 2 diffusion in porous kerogen is about one order of magnitude higher than that of CH 4 and CO 2 . This work provides an understanding of H 2 /CH 4 behaviors in deleted gas reservoirs upon H 2 injection and predictions of H 2 loss and CH 4 desorption in H 2 storage.

08 HYDROGEN↗