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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Quantum Mechanical Methods Predict Accurate Thermodynamics of Biochemical Reactions
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CO 2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study
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Backaction-evading impulse measurement with mechanical quantum sensors
The quantum measurement of any observable naturally leads to noise added by the act of measurement. Approaches to evade or reduce this noise can lead to substantial improvements in a wide variety of sensors, from laser interferometers to precision magnetometers and more. In this paper, we develop a measurement protocol based upon pioneering work by the gravitational wave community which allows for reduction of added noise from measurement by coupling an optical field to the momentum of a small mirror. As a specific implementation, we present a continuous measurement protocol using a double-ring optomechanical cavity. We demonstrate that, with experimentally relevant parameters, this protocol can lead to significant backaction noise evasion, yielding measurement noise below the standard quantum limit over many decades of frequency.
Hagedorn temperature in large N Majorana quantum mechanics
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Hamiltonian deformations in quantum mechanics, T T ¯ , and the SYK model
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Interference and oscillation in Nambu quantum mechanics
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Exact WKB analysis for SUSY and quantum deformed potentials: Quantum mechanics with Grassmann fields and Wess-Zumino terms
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ModMax oscillators and root- T T ¯ -like flows in supersymmetric quantum mechanics
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Searches for Massive Neutrinos with Mechanical Quantum Sensors
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Quantum Mechanical Evaluation of CZTS Properties for Photovoltaic Applications
As a quaternary semiconductor, CZTS (Cu 2 ZnSnS 4 ) shows promise as a thin-film solar cell material. The constituent elements in CZTS are abundant and non-toxic, and CZTS has an ideal band gap (~1.5 eV) for solar cell applications, which produces a large absorption coefficient. Unfortunately, the low efficiencies and difficulties in synthesizing the desired crystallographic phase (kesterite) and the associated formation of antisite defects limit its deployment. Using theoretical and computational tools, we investigated these current limitations, explored strategies to resolve these issues, and developed design guidelines to improve the efficiency of CZTS-based sunlight absorbers. We first sought to understand the challenges associated with synthesizing the kesterite phase and proposed ways to favor kesterite growth, thus adding to the understanding of CZTS photovoltaics. We also analyzed the major limitations at the atomic scale lowering the efficiency of CZTS: the low open-circuit voltage (V oc ) and the short carrier lifetime, thus addressing the technical effectiveness of CZTS photovoltaics. We believe the latter is due to Shockley-Read-Hall (SRH) recombination centers associated with point defects. We also studied the electronic structure of interfaces and defects introducing such recombination centers, and explored doping strategies to reduce SRH recombination. Ultimately, these efforts will benefit the public by contributing to the development of cheap and efficient solar energy conversion technologies made from abundant, non-toxic materials.
Revolutionizing Materials Design: The Intersection of Quantum Mechanics and Data Modeling
The field of materials design is currently experiencing a notable evolution, driven by the convergence of sophisticated computational methodologies based on first principles and data-driven modeling approaches. I will review our recent endeavors employing AI/ML to expedite first-principles simulations and mitigate traditional methods' temporal and spatial limitations. Central to our efforts is developing and utilizing ML interatomic potentials (MLPs) across a diverse spectrum of materials. We show that MLPs serve as invaluable tools for navigating the complexities of the simulations, such as understanding the behavior of MgO at extreme environments of ~1 terapascal and temperatures >10,000 Kelvin. Moreover, we show that MLPs can provide precise details of the intricate dynamics governing the oxidation processes of binary alloy systems due to the competition between surface segregation and reconstruction tendencies. In summation, advancements in MLPs open the door to fresh possibilities in material modeling and, ultimately, discovery.
The Need for a Detailed Quantum- Mechanical Description of the Nucleus
As neutrino oscillation experiments enter the precision era, accurate modeling of nuclear effects becomes increasingly important. Due to computational constraints, most neutrino event generators rely on relatively simple nuclear models, which have been successful in many applications. However, it is essential to understand the limitations of these models in certain regions of phase space. In particular, notable discrepancies in predicted cross sections emerge at low neutrino energies, a regime relevant for current and future long-baseline experiments.