Prospects for Quantum Computation in Propellant Design: Assessing the Stability of Cyclic Ozone in Nanoscale Confinement

arXiv:2408.13244v2 Announce Type: replace Abstract: Cyclic ozone additives have the potential to markedly increase the specific impulse of rocket fuel. This would translate to greater efficiency and reduced costs for space lift by granting more payload per rocket. While practical efforts to capture this isomer have been unsuccessful, it is possible that cyclic ozone would be stabilized in confined geometries. The required synthetic methods are nonetheless difficult to design and require theory-driven inputs that lie beyond the scope of classical methods. Quantum computation has the potential to enable these calculations, though the underlying hardware requirements remain unclear for many practical applications. We present an end-to-end analysis of how quantum methods could support efforts to isolate cyclic ozone via fullerene encapsulation. Our discussion extends beyond asymptotic complexity, reporting both logical- and physical-level resource estimates for ground-state energy determination via quantum phase estimation (QPE), computed using multiple independent resource estimation stacks - Azure Quantum Resource Estimator (AzureQRE), PennyLane's resource estimation framework, and MIT Lincoln Lab's pyLIQTR toolkit - to cross-check resource estimates and bracket realistic overheads. Taken collectively, these data delineate a plausible scale for realistic, computationally-aided molecular design efforts using fault-tolerant quantum computation.

Authors:Thomas W. Watts, Matthew Otten, Jason T. Necaise, Nam Nguyen, Benjamin Link, Kristen S. Williams, Yuval R. Sanders, Samuel J. Elman, Maria Kieferova, Michael J. Bremner, Kaitlyn J. Morrell, Justin E. Elenewski, Samuel D. Johnson, Luke Mathieson, Kevin M. Obenland, Rashmi Sundareswara, Adam Holmes

Abstract:Cyclic ozone additives have the potential to markedly increase the specific impulse of rocket fuel. This would translate to greater efficiency and reduced costs for space lift by granting more payload per rocket. While practical efforts to capture this isomer have been unsuccessful, it is possible that cyclic ozone would be stabilized in confined geometries. The required synthetic methods are nonetheless difficult to design and require theory-driven inputs that lie beyond the scope of classical methods. Quantum computation has the potential to enable these calculations, though the underlying hardware requirements remain unclear for many practical applications. We present an end-to-end analysis of how quantum methods could support efforts to isolate cyclic ozone via fullerene encapsulation. Our discussion extends beyond asymptotic complexity, reporting both logical- and physical-level resource estimates for ground-state energy determination via quantum phase estimation (QPE), computed using multiple independent resource estimation stacks - Azure Quantum Resource Estimator (AzureQRE), PennyLane's resource estimation framework, and MIT Lincoln Lab's pyLIQTR toolkit - to cross-check resource estimates and bracket realistic overheads. Taken collectively, these data delineate a plausible scale for realistic, computationally-aided molecular design efforts using fault-tolerant quantum computation.

arXiv:2408.13244 [quant-ph]

(or arXiv:2408.13244v2 [quant-ph] for this version)

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Prospects for Quantum Computation in Propellant Design: Assessing the Stability of Cyclic Ozone in Nanoscale Confinement

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