Speaker
Description
Hydrogen geologic storage offers significant potential to enhance energy sustainability, but optimizing its storage remains a challenge. Key to addressing this challenge is understanding the thermodynamic processes within mineral nanopores in underground formations. These nanopores present unique opportunities and challenges due to their complex surface chemistry and interactions with surrounding particles under variable stress conditions. This study uses molecular dynamics (MD) simulations to investigate how hydrogen interacts with porous rock matrices at the molecular level, with a particular focus on energy changes and the role of local stresses in hydrogen storage and recovery.
The primary objective of this research is to examine the interaction dynamics between hydrogen molecules and surrounding particles in geological nanopores, with a focus on how local matrix properties and applied stress affect storage efficiency. We employ MD simulations to model hydrogen adsorption and reaction processes under conditions typical of underground environments. The study particularly emphasizes how hydrogen density, adsorption capacity, and reaction pathways are influenced by the surface chemistry and stress conditions of the mineral matrix.
Our simulations reveal key insights into hydrogen adsorption and reaction dynamics within nanopores. Pyrite (FeS₂), a mineral associated with hydrogen sulfide (H₂S) production, demonstrated lower hydrogen adsorption capacities compared to other minerals like calcite and quartz. The weaker interactions between hydrogen and the pyrite surface resulted in less efficient adsorption. In the presence of elevated temperatures and water, reactive MD simulations showed that H₂ dissociates into H⁺ and S²⁻ ions on pyrite, promoting H₂S formation. Beyond adsorption, we also investigate how local stresses and matrix properties influence hydrogen storage and recovery. Our simulations show that mechanical deformation or applied pressure significantly alters adsorption behavior, hydrogen density, and recovery efficiency within water saturated nanopores. Free energy calculations are used to evaluate the thermodynamic favorability of hydrogen adsorption and desorption, providing deeper insight into the feasibility of both storing and recovering hydrogen in these geological systems.
Our study provides valuable insights into improving geologic storage methods and managing sulfur byproducts like hydrogen sulfide, a key challenge in large-scale storage. Ultimately, this research contributes to the development of more efficient and sustainable hydrogen storage technologies, which are essential for advancing clean energy solutions and supporting global energy sustainability goals.
| Country | United States |
|---|---|
| Water & Porous Media Focused Abstracts | This abstract is related to Water |
| Acceptance of the Terms & Conditions | Click here to agree |
