Search NASA⌕ Search

SEARCH · Search NASA

Results for “additive interactions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Irradiation-induced reactions at the CeO 2 /SiO 2 /Si interface

The influence of high-energy (1.6 MeV) Ar 2+ irradiation on the interfacial interaction between cerium oxide thin films (~15 nm) with a SiO 2 /Si substrate is investigated using transmission electron microscopy, ultrahigh vacuum x-ray photoelectron spectroscopy (XPS), and a carbon monoxide (CO) oxidation catalytic reaction using ambient pressure XPS. The combination of these methods allows probing the dynamics of vacancy generation and its relation to chemical interactions at the CeO 2 /SiO 2 /Si interface. The results suggest that irradiation causes amorphization of some portion of CeO 2 at the CeO 2 /SiO 2 /Si interface and creates oxygen vacancies due to the formation of Ce 2 O 3 at room temperature. The subsequent ultra-high-vacuum annealing of irradiated films increases the concentration of Ce 2 O 3 with the simultaneous growth of the SiO 2 layer. Interactions with CO molecules result in an additional reduction of cerium and promote the transition of Ce 2 O 3 to a silicate compound. Furthermore, thermal annealing of thin films exposed to oxygen or carbon monoxide shows that the silicate phase is highly stabile even at 450 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Time-resolved photoelectron imaging of complex resonances in molecular nitrogen

We have used the FERMI free-electron laser to perform time-resolved photoelectron imaging experiments on a complex group of resonances near 15.38 eV in the absorption spectrum of molecular nitrogen, N-2, under jet-cooled conditions. The new data complement and extend the earlier work of Fushitani et al. [Opt. Express 27, 19702-19711 (2019)], who recorded time-resolved photoelectron spectra for this same group of resonances. Time-dependent oscillations are observed in both the photoelectron yields and the photoelectron angular distributions, providing insight into the interactions among the resonant intermediate states. In addition, for most states, we observe an exponential decay of the photoelectron yield that depends on the ionic final state. This observation can be rationalized by the different lifetimes for the intermediate states contributing to a particular ionization channel. Finally, although there are nine resonances within the group, we show that by detecting individual photoelectron final states and their angular dependence, we can identify and differentiate quantum pathways within this complex system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Classification of dynamical Lie algebras generated by spin interactions on undirected graphs

Dynamical Lie algebras (DLAs) are a versatile tool for various topics that span from the expressibility-trainability of variational quantum algorithms (VQAs), to simulation of many body Hamiltonians. Quantum gates and most of the Hamiltonians of interest consist of local interactions; therefore, the analysis of all possible DLAs generated by 1- and 2-local operators is crucial for quantum simulation and VQAs on current hardware. Previously in [R. Wiersema et al ., npj Quantum Inf. 10 , 110 (2024)], we analyzed the DLAs on linear, circular and all-to-all topologies, and obtained results about their dimensions and algebraic structure. Here, in this work, we extend our analysis into any possible hardware topology and provide a classification of all DLAs generated by Pauli strings on any undirected interaction graph. Our results indicate that the DLAs depend solely on whether the connectivity or interaction graph is bipartite or not. In addition, we find that the non-trivial polynomially scaling DLAs appear only on 1D line or circle topologies, and all other DLAs have dimensions scaling exponentially with the system size. Together with the current VQA literature, our results imply that either the majority of VQAs are non-trainable, or we are yet to understand the role of DLAs on the trainability of VQAs.

Algebraic structures↗
DOE OSTI2026

Efficient Berry phase calculation via adaptive variational quantum computing approach

We present an adaptive variational quantum algorithm to estimate the Berry phase accumulated by a nondegenerate ground state under cyclic, adiabatic evolution of a time-dependent Hamiltonian. Our method leverages cyclic adiabatic evolution of the Hamiltonian and employs adaptive variational quantum algorithms for state preparation and evolution, optimizing circuit efficiency while maintaining high accuracy. We benchmark our approach on dimerized Fermi–Hubbard chains with four sites, demonstrating precise Berry phase simulations in both noninteracting and interacting regimes. Our results show that circuit depths reach up to 106 layers for noninteracting systems and increase to 279 layers for interacting systems due to added complexity. In addition, we demonstrate the robustness of our scheme across a wide range of parameters governing adiabatic evolution and variational algorithms. These findings highlight the potential of adaptive variational quantum algorithms for advancing quantum simulations of topological materials and computing geometric phases in strongly correlated systems.

Mootz, Martin [Ames Laboratory (AMES), Ames, IA (U↗
DOE OSTI2020

XACC: a system-level software infrastructure for heterogeneous quantum–classical computing

Quantum programming techniques and software have advanced significantly over the past five years, with a majority focusing on high-level language frameworks targeting remote REST library APIs. As quantum computing architectures advance and become more widely available, lower-level, system software infrastructures will be needed to enable tighter, co-processor programming and access models. In this work, we present XACC, a system-level software infrastructure for quantum–classical computing that promotes a service-oriented architecture to expose interfaces for core quantum programming, compilation, and execution tasks. Additionally, we detail XACC's interfaces, their interactions, and its implementation as a hardware-agnostic framework for both near-term and future quantum–classical architectures. We provide concrete examples demonstrating the utility of this framework with paradigmatic tasks. Our approach lays the foundation for the development of compilers, associated runtimes, and low-level system tools tightly integrating quantum and classical workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Second-order renormalized Hamiltonian of Yukawa theory

Using the renormalization group procedure for effective particles we calculate the effective Hamiltonians in the theory of a fermion field coupled to a scalar field via the Yukawa interaction. The theory is renormalized by the addition of counterterms. Necessary counterterms are determined by computing matrix elements of the effective Hamiltonian. All calculations are performed up to the second order in the expansion in powers of the coupling constant. Renormalized effective Hamiltonians are well-defined symmetric forms acting in the Fock space as opposed to the renormalized bare Hamiltonian, which is not well defined without regularization. We introduce computational techniques that should streamline higher-order calculations and may be of independent interest.

Ab initio calculations↗
DOE OSTI2025

Collective neutrino oscillations in three flavors on qubit and qutrit processors

Collective neutrino flavor oscillations are of primary importance in understanding the dynamic evolution of core-collapse supernovae and subsequent terrestrial detection, but also among the most challenging aspects of numerical simulations. This situation is complicated by the quantum many-body nature of the problem due to neutrino-neutrino interactions, which demands a quantum treatment. An additional complication is the presence of three flavors, which often is approximated by the electron flavor and a heavy lepton flavor. In this work, we provide both qubit and qutrit encodings for all three flavors, and develop optimized quantum circuits for the time evolution and analyze the Trotter error. We conclude our study with a hardware experiment of a system of two neutrinos with superconducting hardware: the IBM Torino device for qubits and Advanced Quantum Testbed device at the Lawrence Berkeley National Laboratory for qutrits. We find that error mitigation greatly helps in obtaining a signal consistent with simulations. Finally, while hardware results are comparable at this stage, we expect the qutrit setup to be more convenient for large-scale simulations since it does not suffer from probability leakage into nonphysical qubit space, unlike the qubit setup.

Neutrino oscillations↗
DOE OSTI2023

Effective one-band models for the one-dimensional cuprate Ba 2-x Sr x CuO 3+δ

In this work, we consider a multiband Hubbard model H m for Cu and O orbitals in Ba 2-x Sr x CuO 3+δ similar to the three-band model for two-dimensional cuprates. The hopping parameters are obtained from maximally localized Wannier functions derived from ab initio calculations. Using the cell perturbation method, we derive both a generalized t–J model H tJ and a one-band Hubbard model H H to describe the low-energy physics of the system. H tJ has the advantage of having a smaller relevant Hilbert space, facilitating numerical calculations, while additional terms should be included in H H to accurately describe the multiband physics of H m . Using H tJ and the density matrix renormalization group method, we calculate the wave-vector-resolved photoemission and discuss the relevant features in comparison with recent experiments. In agreement with previous calculations, we find that the addition of an attractive nearest-neighbor interaction of the order of the nearest-neighbor hopping shifts the weight from the 3k F to the holon-folding branch. Kinetic effects also contribute to this process.

1-dimensional systems↗
DOE OSTI2020

Lepton pair production through two photon process in heavy ion collisions

This paper investigates the electromagnetic production of lepton pairs with low total transverse momentum in relativistic heavy-ion collisions. First, we estimate the initial photons' transverse momentum contributions by employing models where the average transverse momentum squared of the incoming photon can be calculated in the equivalent photon approximation. We further derive an all order QED resummation for the soft photon radiation, which gives an excellent description of the ATLAS data in ultraperipheral collisions at the LHC. For peripheral and central collisions, additional pT-broadening effects from multiple interactions with the medium and the magnetic field contributions from the quark-gluon plasma are also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Facet-dependent dispersion and aggregation of aqueous hematite nanoparticles

Nanoparticle aggregates in solution controls surface reactivity and function. Complete dispersion often requires additive sorbents to impart a net repulsive interaction between particles. Facet engineering of nanocrystals offers an alternative approach to produce monodisperse suspensions simply based on facet-specific interaction with solvent molecules. Here, we measure the dispersion/aggregation of three morphologies of hematite (α-Fe 2 O 3 ) nanoparticles in varied aqueous solutions using ex situ electron microscopy and in situ small-angle x-ray scattering. We demonstrate a unique tendency of (104) hematite nanoparticles to maintain a monodisperse state across a wide range of solution conditions not observed with (001)- and (116)-dominated particles. Density functional theory calculations reveal an inert, densely hydrogen-bonded first water layer on the (104) facet that favors interparticle dispersion. Results validate the notion that nanoparticle dispersions can be controlled through morphology for specific solvents, which may help in the development of various nanoparticle applications that rely on their interfacial area to be highly accessible in stable suspensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

How does vertical wind shear influence entrainment in squall lines?

The influence of vertical wind shear on updraft entrainment in squall lines is not well understood. To address this knowledge gap, a suite of high-resolution idealized numerical model simulations of squall lines were run in various vertical wind shear (hereafter “shear”) environments to study the effects of shear on entrainment in deep convective updrafts. Low-level horizontal mass flux into the leading edge of the cold pool was strongest in the simulations with the strongest low-level shear. These simulations consequently displayed wider updrafts, less entrainment-driven dilution, and larger buoyancy than the simulations with comparatively weak low-level shear. An analysis of vertical accelerations along trajectories that passed through updrafts showed larger net accelerations from buoyancy in the simulations with stronger low-level shear, which demonstrates how less entrainment-driven dilution equated to stronger updrafts. Additionally, the effects of upper-level shear on entrainment and updraft vertical velocities were generally less pronounced than the effects of low-level shear. We argue that in addition to the outflow boundary-shear interactions and their effect on updraft tilt established by previous authors, decreased entrainment-driven dilution is yet another beneficial effect of strong low-level shear on squall line updraft intensity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nuclear decisionmaking, complexity and emerging and disruptive technologies: A comprehensive assessment

The complex interactions of emerging and disruptive technologies (EDTs) could significantly impact nuclear decision-making, particular in an escalating regional conventional conflict. Such conflicts may present governments with a range of nuclear decisions: whether to introduce a nuclear dimension to a crisis, whether to cross the nuclear threshold through limited nuclear use, how to respond to a limited nuclear attack, whether to expand the scope and intensity of initial limited attacks, and whether to escalate to an all-out nuclear war. At each decision point, EDTs create potential risks as well as rewards. EDTs are likely to influence the context for nuclear decision-making and the choices between different courses of action. EDTs could impact the context of nuclear decision-making by improving or degrading situational assessment, the ability to deliberate, and the ability to manage one’s nuclear forces. EDTs could influence the choice between nuclear restraint or escalation by affecting the perceived strategic benefits, escalatory risks, and operational requirements associated with different courses of action. Even though particular combinations of EDTs could precipitate nuclear use in some scenarios, they could encourage restraint in others. The impact and relevance of the same combinations of EDTs might be different at various nuclear decision points. The availability of specific combinations of EDTs at different stages of a conflict would also vary because of the attrition and one-time-use nature of some capabilities. In later stages of a conflict, the decision maker’s confidence in different combinations of EDTs would depend on their previous experience in using them. While the interactions of EDTs are likely to bring additional complexity to a nuclear decision-making process, EDTs are also not the only source of complexity. Broader strategic, military, operational, legal, moral, and emotional factors are also likely to play an important role. These factors may dominate decision-making in a range of potential cases.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

TRACER Lightning Mapping Array Field Campaign Report

Our observational contribution to the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Tracking Aerosol Convection Interactions Experiment (TRACER) was the deployment of additional Lightning Mapping Array sensors to provide enhanced capability to the Houston Lightning Mapping Array (HLMA) during the TRACER intensive operational period. To that end, the Texas Tech University personnel (Professor Bruning and Dr. Brunner, and graduate students Jessica Souza, David Singewald, Stephanie Weiss, and Matthew Miller) deployed two portable LMA antennae at locations G and B shown in the map below. The map also shows the predicted lightning flash detection efficiency in black contours, as well as color-shaded very-high-frequency (VHF) source detection efficiency, which roughly corresponds to the sensitivity to lightning channel detail. Feeds from these sensors were integrated in the HLMA processing in real-time and in post-processing, partially leveraging National Science Foundation support through the TRACER campaign that supported the core HLMA, operated by Timothy Logan.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Carbon Storage Planning Inquiry Tool (CS PlanIT)

The CS PlanIT provides stakeholders with easy access to geographically explore, query, and evaluate multiple data layers for a user-defined area of interest, with the goal to accelerate carbon storage resource, feasibility assessments, and planning efforts. The data within CS PlanIT are arranged and categorized to assess each stage of the Carbon Capture and Storage supply chain, from CO2 (Carbon Dioxide) emission sources, critical energy infrastructure (including transport), to CO2 geologic storage and sink locations. Furthermore, stakeholders can gain insights into community and environmental impacts, as CS PlanIT leverages Environmental Justice and Social Justice (EJSJ) and natural hazard datasets. Additionally, documentation in the form of an interactive ArcGIS story map and data catalog are included within the EDX publication to provide user’s information to better understand and explain CS PlanIT’s layout, functions, and associated data sets.

Justman, Devin M.↗
DOE OSTI2026

Understanding neutrinos with accelerator beams and liquid argon time-projection chambers: ICARUS and DUNE

A global program of experiments has worked towards characterizing neutrino oscillation over the past few decades. However, important parameters remain to be measured, and mysteries remain to be elucidated. Current and upcoming experiments are targeting the open questions and probing the consistency of the neutrino oscillation paradigm. Likewise, the liquid argon (LAr) time-projection chamber (TPC) has emerged as a sensitive particle detection technology for neutrino experiments. A current generation of LAr TPC detectors are being used to study neutrinos while also gaining important experience in operating and analyzing with this technology. SBND, MicroBooNE, and ICARUS have collected or are collecting data from beams at Fermilab (near Chicago) to explore the possibility of a sterile neutrino and/or other beyond Standard Model (BSM) physics. SBND and ICARUS will be used to conduct a two-detector analysis as part of the Short Baseline Neutrino (SBN) Program. Additionally, these detectors are enabling important neutrino interaction studies necessary to prepare for the next generation of oscillation experiments. One such oscillation experiment that will come online over the next years is the Deep Underground Neutrino Experiment (DUNE), which will install multiple 10 kiloton LAr TPCs underground in South Dakota (south of Saskatchewan) to conduct oscillation measurements with neutrinos originating in a beamline at Fermilab. A detector complex will be installed at Fermilab as well, to study the beam before the expected flavour oscillations. This “near detector” will also employ a LAr TPC, with a segmented and pixel-based design, as well as other technologies to constrain uncertainties in the oscillation measurement by characterizing the beam and neutrino interactions. This talk will discuss the ICARUS and DUNE experiments, the LAr TPC detector technology, and the efforts to realize and leverage these experiments to better understand the properties of neutrinos.

Howard, Bruce L. [Fermilab]↗
DOE OSTI2021

Characterizing the Influence of Organic Polymers on the Specific Reactivity of Particulate Remedial Amendments

Commercially available particulate amendments demonstrate high reactivity for effective treatment of water soluble organic and inorganic contaminants in laboratory studies; however, transport of these particles is constrained in the subsurface. In many field applications, particulate amendments are mixed with organic polymers to enhance mobility for direct push applications or stabilize suspensions for high mass loadings. As such, the interactions between particulate amendments, organic polymers and contaminant species need to be systematically investigated to properly understand mechanistic processes that facilitate predictive performance metrics for specific applications in situ . In this study, batch experiments were conducted to quantify the effects of organic polymers (xanthan gum, guar gum, and sodium alginate), polymer concentration (800 and 4,000 mg/L), and aging (up to 28 days) on chromate treatment rate and capacity by two classes of amendments: reductants [granular zero-valent iron (gZVI), micron-ZVI (mZVI), sulfur modified iron (SMI)], and an adsorbent (bismuth sub-nitrate). When particulate amendments were suspended in polymer solutions, reductants retained between 84–100% of the amendment treatment capacity. Conversely, the adsorbent maintained 63–97% relative treatment capacity of the no-polymer control. Polymer solutions had a more pronounced impact on the rate of chromate removal; first order rates of chemical reduction decreased by as much as 70% and adsorption by up to 81% relative to the no-polymer controls. Polymer–amendment aging experiments also showed decreased Cr(VI) treatment capacity; reductants decreased by as much as 24% and adsorption decreased by as much as 44% after 28 days of incubation. While polymer suspensions are needed to aid the injection of particulate amendments into the subsurface, the results from this study indicate potential losses of treatment capacity and a decrease in the rate of remedial performance due to the physical and chemical interactions between polymer suspensions and reactive particulate amendments. Simple batch systems provide baseline characterization of tripartite interactions for the removal of Cr(VI). Additional work is needed to quantify the full impact of polymers on remedial outcomes under site relevant conditions at field scale.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Thermodynamics of Plutonium Monocarbide from Anharmonic and Relativistic Theory

Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition to the relativistic spin-orbit interaction for the electronic structure and it is combined with anharmonic, temperature dependent, lattice dynamics derived from the self-consistent ab initio lattice dynamics (SCAILD) method. The obtained thermodynamics are compared to results from simpler quasi-harmonic theory and experimental data. Formation enthalpy, specific heat, and Gibbs energy calculated from the anharmonic model are validated by direct comparison with a calculation of phase diagram (CALPHAD) assessment of PuC and sub-stochiometric PuC0.896. Overall, the theory reproduces CALPHAD results and measured data for PuC rather well, but the comparison is hampered by the sub-stoichiometric nature of plutonium monocarbide. It was found that a bare theoretical approach that ignores spin-orbit and orbital-orbital coupling (orbital polarization) of the plutonium 5f electrons promotes too soft phonons and Gibbs energies that are incompatible with that of the CALPHAD assessment of the experimental data. The investigation of PuC suggests that the electronic structure is accurately described by plutonium 5f electrons as “band like” and delocalized, but correlate through spin polarization, orbital polarization, and spin-orbit coupling, in analogy to previous findings for plutonium metal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Human Factors Design for Particle Accelerator Control Room Interfaces

Fermilab, the birthplace of many scientific discoveries in physics and particle accelerator sciences, is in the midst of a widescale modernization effort. The Accelerator Control Operations Research Network (ACORN project’s goal is to modernize the accelerator control system by replacing end-of-life power supplies and enhance future operations of the Fermilab accelerator complex with megawatt particle beams. Within ACORN, opportunities for process improvement concerning software development, human-system interface design, and task performance are also being considered. Human factors researchers from Idaho National Laboratory in collaboration with usability experts from Fermilab, are currently investigating human-centered design improvements for the accelerator control system. For example, substantial tribal knowledge and memory recall are required to effectively operate the accelerator system. This contributes to high cognitive workload and potential burnout of accelerator operators. Developing guidance for consistent visual and functional design enables a more intuitive interaction and relieves operators of cognitive burden. Additionally, developing more intuitive and integrated interfaces can also lead to improved accelerator efficacy by empowering operators with greater understanding and control of the systems. The challenge in developing such interfaces is in designing for a wide variety of user goals, system specifications, and level of experience in users. The challenges need to be met while e also considering the maintainability of the control system. The purpose of this paper is to detail the human factors process and design within the ACORN project, describe results gathered thus far, and discuss the larger implications for this work.

43 PARTICLE ACCELERATORS↗