Is this project an undergraduate, graduate, or faculty project?
Undergraduate
Project Type
individual
Campus
Daytona Beach
Authors' Class Standing
Kinga Wysocka, Freshaman
Lead Presenter's Name
Kinga Wysocka
Lead Presenter's College
DB College of Engineering
Faculty Mentor Name
Dr. Michael Kinzel
Abstract
This research investigates magnesium-enhanced methane as a novel metalized fuel concept for high-performance, in-situ resource utilization (ISRU)-compatible rocket propulsion. While methane is a leading candidate for Mars missions due to its producibility via the Sabatier process, its combustion performance is limited by the high activation energy of the initial C–H bond (~4 eV). To address this limitation, density functional theory (DFT) calculations were performed to analyze methane and hydrogen interactions with a Mg(0001) surface. A converged slab model (3×3×4 and 3×3×5) was validated with energy differences below 1 meV per atom for k-point sampling and ~13.99 meV per atom for slab thickness variation . Adsorption analysis revealed that methane exhibits moderate interaction with adsorption energies of approximately −0.70 eV, with minimal orientation dependence (~0.02 eV variation), indicating weak chemisorption with surface-induced polarization effects . In contrast, atomic hydrogen shows strong chemisorption, with adsorption energies reaching −2.64 eV at the HCP hollow site, significantly stabilizing dissociation products . Structural analysis further demonstrated selective elongation of the surface-facing C–H bond by 4.78%, indicating bond weakening and incipient activation induced by the magnesium surface . These results establish a mechanistic framework in which magnesium simultaneously promotes methane activation and stabilizes reaction intermediates. The work further proposes integration into propulsion systems via upstream reaction architectures and slurry-compatible feed systems. Future work will incorporate nudged elastic band (NEB) calculations, microkinetic modeling, and computational fluid dynamics (CFD) simulations to quantify ignition delay, combustion efficiency, and thrust enhancement. This study demonstrates that magnesium-enhanced methane is a promising pathway toward high-performance, sustainable propulsion for human Mars exploration.
Did this research project receive funding support (Spark, SURF, Research Abroad, Student Internal Grants, Collaborative, Climbing, or Ignite Grants) from the Office of Undergraduate Research?
No
Magnesium-Enhanced Methane: A Novel Metalized Fuel for Mars Return Missions and Next-Generation Propulsion Systems
This research investigates magnesium-enhanced methane as a novel metalized fuel concept for high-performance, in-situ resource utilization (ISRU)-compatible rocket propulsion. While methane is a leading candidate for Mars missions due to its producibility via the Sabatier process, its combustion performance is limited by the high activation energy of the initial C–H bond (~4 eV). To address this limitation, density functional theory (DFT) calculations were performed to analyze methane and hydrogen interactions with a Mg(0001) surface. A converged slab model (3×3×4 and 3×3×5) was validated with energy differences below 1 meV per atom for k-point sampling and ~13.99 meV per atom for slab thickness variation . Adsorption analysis revealed that methane exhibits moderate interaction with adsorption energies of approximately −0.70 eV, with minimal orientation dependence (~0.02 eV variation), indicating weak chemisorption with surface-induced polarization effects . In contrast, atomic hydrogen shows strong chemisorption, with adsorption energies reaching −2.64 eV at the HCP hollow site, significantly stabilizing dissociation products . Structural analysis further demonstrated selective elongation of the surface-facing C–H bond by 4.78%, indicating bond weakening and incipient activation induced by the magnesium surface . These results establish a mechanistic framework in which magnesium simultaneously promotes methane activation and stabilizes reaction intermediates. The work further proposes integration into propulsion systems via upstream reaction architectures and slurry-compatible feed systems. Future work will incorporate nudged elastic band (NEB) calculations, microkinetic modeling, and computational fluid dynamics (CFD) simulations to quantify ignition delay, combustion efficiency, and thrust enhancement. This study demonstrates that magnesium-enhanced methane is a promising pathway toward high-performance, sustainable propulsion for human Mars exploration.