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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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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Development of Catalysts for Upgrading of Pyrolysis Vapor for Refinery Feedstocks and Intermediates: Cooperative Research and Development, CRADA Number CRD-12-00497 (Final Report)

Fast pyrolysis of biomass with vapor phase upgrading (VPU) can produce refinery feedstocks or intermediates that can meet the Department of Energy’s goal of cost-competitive hydrocarbon fuels by 2017. A key technical barrier for this technology is the lack of selective, cost effective catalysts that can produce high yields of fuel-appropriate hydrocarbons from the pyrolysis vapors. In overcoming this barrier, it will be important to engage leading catalyst development companies to devote their resources and expertise to the development of these materials. Thus, we propose a Cooperative Research and Development Agreement (CRADA) between the National Renewable Energy Laboratory (NREL), a world leader in biomass pyrolysis research and Johnson Matthey (JM), a world leader in the production of advanced catalyst materials to develop and test novel catalysts for efficient VPU. Through its Intercat Inc. subsidiary in Savannah, Ga., Johnson Matthey is internationally recognized as a leader in zeolite-based vapor phase upgrading in refinery duties and an emerging developer of biomass conversion technologies. The research and development efforts described in the proposed work will build upon existing collaborations between NREL and JM and play to the strengths of both institutions. NREL will analyze the composition of pyrolysis vapors as an input to catalyst design, screen and test catalysts, characterize the resulting oil and conduct techno-economic analysis. Catalyst samples will be produced and funded by JM. JM will design and synthesize catalysts, characterize fresh and used catalysts and develop catalyst supports needed to achieve commercially meaningful lifetimes. The project will span catalyst development and testing from the fundamental stage using quantum mechanical modeling and chemical reaction analysis to catalyst screening to integrated pilot studies.

09 BIOMASS FUELS↗
DOE OSTI2024

On the practical usefulness of the Hardware Efficient Ansatz

Variational Quantum Algorithms (VQAs) and Quantum Machine Learning (QML) models train a parametrized quantum circuit to solve a given learning task. The success of these algorithms greatly hinges on appropriately choosing an ansatz for the quantum circuit. Perhaps one of the most famous ansatzes is the one-dimensional layered Hardware Efficient Ansatz (HEA), which seeks to minimize the effect of hardware noise by using native gates and connectives. The use of this HEA has generated a certain ambivalence arising from the fact that while it suffers from barren plateaus at long depths, it can also avoid them at shallow ones. In this work, we attempt to determine whether one should, or should not, use a HEA. We rigorously identify scenarios where shallow HEAs should likely be avoided (e.g., VQA or QML tasks with data satisfying a volume law of entanglement). More importantly, we identify a Goldilocks scenario where shallow HEAs could achieve a quantum speedup: QML tasks with data satisfying an area law of entanglement. We provide examples for such scenario (such as Gaussian diagonal ensemble random Hamiltonian discrimination), and we show that in these cases a shallow HEA is always trainable and that there exists an anti-concentration of loss function values. Our work highlights the crucial role that input states play in the trainability of a parametrized quantum circuit, a phenomenon that is verified in our numerics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗
DOE OSTI2021

Neutron Tunneling: A New Mechanism to Power Explosive Phenomena in Neutron Stars, Magnetars, and Neutron Star Mergers

Neutron tunneling between neutron-rich nuclei in inhomogeneous dense matter encountered in neutron star crusts can release enormous energy on a short timescale to power explosive phenomena in neutron stars. In this work, we clarify aspects of this process that can occur in the outer regions of neutron stars when oscillations or cataclysmic events increase the ambient density. We use a time-dependent Hartree–Fock–Bogoliubov formalism to determine the rate of neutron diffusion and find that large amounts of energy can be released rapidly. The roles of nuclear binding, two-body interaction, and pairing in neutron diffusion times are investigated. We consider a one-dimensional quantum diffusion model and extend our analysis to study the impact of diffusion in three dimensions. Here, we find that these novel neutron transfer reactions can generate energy in the amount of ≃ 10 40 –10 44 erg under suitable conditions and assumptions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Increased Ly α Opacity in White Dwarf Photospheres from Transient H − Resonances

The structure and emergent flux of hydrogen atmosphere white dwarfs depend on the opacity of the Lyα and Lyβ spectral lines. The opacity here is set by the strength and broadening of these lines; the latter is dictated by the far line wing, which is in the “quasi-static” limit of electron broadening, placing it in the incomplete collision regime, and describes the transient parts of electron and ion collisions. These transient stages of the collision form resonances: In the case of ions, they manifest as molecular resonances, while for electrons they are H − resonances, both of which can only be captured quantum-mechanically. Quantum-mechanical calculations have historically preserved only a handful of broadening terms that are most important near the center of the line. However, in the wings of the line, the previously neglected terms that describe the transient stages of the collision need to be included. This requirement arises because, in the line wings, the broadening from the 1s ground state, which is generally assumed to be extremely small compared to the broadening of the upper state, is no longer negligible within a quantum-mechanical model that takes into account exchange interactions. The inclusion of all the transient terms results in asymmetries and extra broadening. The increased broadening of Lyα increases the opacity at the energy where most of the flux leaves the star. The broader Lyα lines also impact the visible flux, raising it by an amount that exceeds previously estimated errors.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers

The quantum Drude oscillator (QDO) model has been widely used as an efficient surrogate to describe the electric response properties of matter as well as long-range interactions in molecules and materials. Most commonly, QDOs are coupled within the dipole approximation so that the Hamiltonian can be exactly diagonalized, which forms the basis for the many-body dispersion method [Phys. Rev. Lett. 108, 236402 (2012)]. The dipole coupling is efficient and allows us to study non-covalent many-body effects in systems with thousands of atoms. However, there are two limitations: (i) the need to regularize the interaction at short distances with empirical damping functions and (ii) the lack of multipolar effects in the coupling potential. In this work, we convincingly address both limitations of the dipole-coupled QDO model by presenting a numerically exact solution of the Coulomb-coupled QDO model by means of quantum Monte Carlo methods. We calculate the potential-energy surfaces of homogeneous QDO dimers, analyzing their properties as a function of the three tunable parameters: frequency, reduced mass, and charge. We study the coupled-QDO model behavior at short distances and show how to parameterize this model to enable an effective description of chemical bonds, such as the covalent bond in the H2 molecule.

Chemistry↗
DOE OSTI2022

Entanglement, partial set of measurements, and diagonality of the density matrix in the parton model

To study quantum properties of the hadron wavefunction at small x, we derived the reduced density matrix for soft gluons in the CGC framework. We explicitly showed that the reduced density matrix is not diagonal in the particle number basis. The off-diagonal components are usually ignored in the conventional parton model. We thus defined the density matrix of ignorance by keeping only the part of the reduced density matrix which can be probed in a limited set of experimental measurements. We calculated Von Neumann entropy for both the reduced and ignorance density matrices. The entropy of ignorance is always greater than the entanglement entropy (computed drom the reduced density matrix) of gluons. Finally, we showed that the CGC reduced density matrix for soft gluons can be diagonalized in a thermal basis with Boltzmann weights suggesting thermalization of new quasi-particle states which we dubbed entangolons.

Duan, Haowu↗
DOE OSTI2020

Distinguishing Electron and Hole Dynamics in Functionalized CdSe/CdS Core/Shell Quantum Dots Using Complementary Ultrafast Spectroscopies and Kinetic Modeling

The evolution of excitation energy and photogenerated charges in semiconductor quantum dots (QDs) functionalized with molecular acceptors can be probed on ultrafast time scales using techniques such as transient absorption (TA) spectroscopy. However, historical interpretations that the 1S(e)-1S 3/2 (h) transition in Cd-chalcogenide QDs is fully attributable to electrons may be misleading, and multiexponential models used to fit TA kinetics do not correspond directly to specific photophysical processes. Here, we present visible-wavelength and mid-IR TA and time-resolved photoluminescence measurements to inform a comprehensive kinetic model of the photoexcited CdSe/CdS core/shell QDs functionalized with passivating oleic acid (OA), hole-accepting ferrocene, or electron-accepting naphthalene bisimide (NBI). We show that ~30% of the 1S signal and 72% of the IR signal can originate from holes in well-passivated core/shell QDs. We also demonstrate evidence of electron trapping in OA-capped core/shell QDs, with additional electron transfer and hole trapping in the QDs functionalized with NBI. Electron (hole) trapping and detrapping occur in 450 ± 100 ps (430 ± 70 ps) and 340 ± 100 ps (1.1 ± 0.4 ns) respectively, while the time constant for electron transfer to NBI is ~1.8 ns. The comprehensive picture of photophysical processes provided by the complementary ultrafast techniques and kinetic modeling can accelerate both the fundamental science and application development of nanostructured and molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Robustness and Eventual Slow Decay of Bound States of Interacting Microwave Photons in the Google Quantum AI Experiment

Integrable models are characterized by the existence of stable excitations that can propagate indefinitely without decaying. This includes multimagnon bound states in the celebrated 𝑋⁢𝑋⁢𝑍 spin-chain model and its integrable Floquet counterpart. A recent Google Quantum AI experiment [A. Morvan et al., Nature 612, 240 (2022)] realizing the Floquet model has demonstrated the persistence of such collective excitations even when the integrability is broken: this observation is at odds with the expectation of ergodic dynamics in generic nonintegrable systems. Here, we study the spectrum of the model realized in the experiment using exact diagonalization and physical arguments. We find that isolated bands corresponding to the descendants of the exact bound states of the integrable model are clearly observable in the spectrum for a large range of system sizes. However, our numerical analysis of the localization properties of the eigenstates suggests that the bound states become unstable in the thermodynamic limit. A perturbative estimate of the decay rate agrees with the prediction of an eventual instability for large system sizes.

Exact diagonalization↗
DOE OSTI2025

Probing celestial energy and charge correlations through real-time quantum simulations: Insights from the Schwinger model

Motivated by recent developments in the application of light-ray operators (LROs) in high energy physics, we propose a new strategy to study correlation functions of LROs through real-time quantum simulations. We argue that quantum simulators provide an ideal laboratory to explore the properties LROs in lower-dimensional quantum field theories. This is exemplified in the 1 + 1 -d Schwinger model, employing tensor network methods, focusing on the calculation of energy and charge correlators. Despite some challenges in extracting the necessary correlation functions from the lattice, the methodology used can be extended to real quantum devices. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Quantum Neural Networks: Issues, Training, and Applications

Our work in the field aims at explaining the limitations and expressive power of Quantum Machine Learning models, as well as finding feasible training algorithms that could be implemented in near-term Quantum Computers. The promise of Quantum Machine Learning is that by incorporating quantum effects, such as entanglement, into machine learning models researchers can improve model performance and understand more complex datasets. This pledge is particularly pronounced in the design of Quantum neural networks (QNNs), a promising framework for creating quantum algorithms, that promise to outperform classical models by combining the speedups of quantum computation with the widespread successes of deep learning. We show that applying this approach alone to quantum deep learning is problematic given that an excess of entanglement between the hidden and visible layers can destroy the predictive power of our QNN models. We address the barren plateau problem by suggesting the use of a generative, unbounded, nonlinear loss function with simple gradients. The loss function quantifies how much the quantum states generated by the QNNs differ from the data and the goal during training is to minimize it. Finally, we showcase how to use generative training to construct a "classical-quantum" neural network to accurately interpolate between the ground states of a Molecular Hamiltonian, a central question in Quantum Chemistry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Exactly solvable model of light-scattering errors in quantum simulations with metastable trapped-ion qubits

Here, we analytically solve a model for light scattering in Ising dynamics of metastable atomic qubits, generalizing the approach of Foss-Feig et al. to include leakage outside the qubit manifold. We analyze the influence of these fundamental errors in simulations of proposed experiments with metastable levels of 40 Ca + ions in a Penning trap. We find that “effective magnetic fields” generated by leaked qubits have significant impacts on spin-spin correlation functions for Greenberger-Horne-Zeilinger state preparation or for quantum simulations with strong coupling, while spin squeezing uses a much weaker coupling and is largely insensitive to the simulated leakage errors, even with a few hundred ions. Our theory and results are expected to be useful in modeling a variety of metastable qubit experiments in the future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗