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DOE OSTI2024

Ab initio investigation of the Li 7 ( p , e + e - ) Be 8 process and the X17 boson

Observations of anomalies in the electron-positron angular correlations in high-energy decays in 4 He, 8 Be, and 12 C have been reported recently by the ATOMKI collaboration. These could be explained by the creation and subsequent decay of a new boson with a mass of ≈ 17MeV. Theoretical understanding of pair creation in the proton capture reactions used in these experiments is important for the interpretation of the anomalies. We apply the ab initio no-core shell model with continuum (NCSMC) to the proton capture on 7 Li. The NCSMC describes both bound and unbound states in light nuclei in a unified way with chiral two- and three-nucleon interactions as the only input. We investigate the structure of 8 Be, the p+ 7 Li elastic scattering, the 7 Li(p,y)⁢ 8 Be cross section, and the internal pair creation 7 Li ⁢(p,e + ⁢e - ) 8 Be. Here we discuss the impact of a proper treatment of the initial scattering state on the electron-positron angular correlation spectrum and compare our results to available ATOMKI data sets. Finally, we calculate 7 Li ⁢(p,X)⁢ 8 Be cross sections for several proposed models of the hypothetical X17 particle.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Time-dependent relaxation of observables in complex quantum systems

Abstract We consider time-dependent relaxation of observables in quantum systems of chaotic and regular type. Using statistical arguments and exact numerical solutions we show that the spread of the initial wave function in the Hilbert space and the main characteristics of evolution of observables have certain generic features. The study compares examples of regular dynamics, a completely chaotic case of the Gaussian orthogonal ensemble, a bosonic system with random interactions, and a fully realistic case of the time evolution of various initial non-stationary states in the nuclear shell model. In the case of the Gaussian orthogonal ensemble we show that the survival probability obtained analytically also fully defines the relaxation timescale of observables. This is not the case in general. Using the realistic nuclear shell model and the quadrupole moment as an observable we demonstrate that the relaxation time is significantly longer than defined by the survival probability of the initial state. The full analysis does not show the presence of an analog of the Lyapunov exponent characteristic for examples of classical chaos.

Volya, Alexander (ORCID:0000000217656466)↗

NASA NTRS1973

Buckling of unstiffened and ring stiffened cylindrical shells under axial compression.

Bifurcation stresses and initial postbuckling behavior of both unstiffened and outside ring stiffened circular cylindrical shells under axial compression are analyzed. The shells are assumed to have axisymmetric sinusoidal imperfections with arbitrary wavelengths and amplitudes. It is found that for large imperfection amplitudes and wavelengths both the unstiffened and the stiffened shells have extremely small bifurcation loads. The postbuckling analysis shows that for small imperfection amplitudes the bifurcations from the axisymmetric state are initially unstable and collapse is associated with the bifurcation points. However, for larger values of the imperfection amplitudes the bifurcations are stable. For unstiffened shells the transition from unstable to stable bifurcations can take place at very small values of the load. On the other hand, for stiffened shells it is found that bifurcations at load levels less than about 40% of the classical buckling load have stable initial postbuckling behavior.

Pedersen, P. T.↗

DOE OSTI2023

Non-Boolean quantum amplitude amplification and quantum mean estimation

This paper generalizes the quantum amplitude amplification and amplitude estimation algorithms to work with non-Boolean oracles. The action of a non-Boolean oracle $U_\varphi $ on an eigenstate $\mathinner {|{x}\rangle }$ is to apply a state-dependent phase-shift $\varphi (x)$. Unlike Boolean oracles, the eigenvalues $\exp (i\varphi (x))$ of a non-Boolean oracle are not restricted to be $\pm 1$. Two new oracular algorithms based on such non-Boolean oracles are introduced. The first is the non-Boolean amplitude amplification algorithm, which preferentially amplifies the amplitudes of the eigenstates based on the value of $\varphi (x)$. Starting from a given initial superposition state $\mathinner {|{\psi _0}\rangle }$, the basis states with lower values of $\cos (\varphi )$ are amplified at the expense of the basis states with higher values of $\cos (\varphi )$. The second algorithm is the quantum mean estimation algorithm, which uses quantum phase estimation to estimate the expectation $\mathinner {\langle {\psi _0|U_\varphi |\psi _0}\rangle }$, i.e., the expected value of $\exp (i\varphi (x))$ for a random x sampled by making a measurement on $\mathinner {|{\psi _0}\rangle }$. It is shown that the quantum mean estimation algorithm offers a quadratic speedup over the corresponding classical algorithm. Both algorithms are demonstrated using simulations for a toy example. Potential applications of the algorithms are briefly discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Prepare Ground States of Highly Frustrated Magnetic Clusters on Quantum Computers

Solving challenging problems in physical, chemical, and materials sciences is one of the most promising applications of quantum utility that can be realized on current noisy hardware, considering (i) the direct map (encoding) from the quantum particles and their interactions to the qubits and their entangling gates and (ii) the rapidly improved quantum hardware and advanced error-mitigation techniques. Understanding quantum spin liquid in frustrated magnetic materials is a longstanding challenge in condensed matter physics and the nature of the ground-state phases is highly debated among researchers. Using IBM quantum computers with superconducting qubits, we implemented a variational quantum eigensolver (VQE) algorithm to prepare the ground states of two 12-site cluster approximations of these highly frustrated magnetic materials. The interaction graphs of the two corresponding Hamiltonians are (a) the six-pointed star graph (a unit cell of the kagome lattice) and (b) the cuboctahedral graph (the kagome on a sphere). These are also two instances of Quantum Max Cut problem. With the VQE based on the Hamiltonian variational ansatz acting on a valence bond solid initial trial state, we prepared the ground states and obtained the exact ground energy on simulator and high accuracy on noisy hardware. The deep ansatz necessary to reach the ground state of the cuboctahedral graph indicates that it is a hard instance of Quantum Max Cut.

Wang, Yan↗

NASA NTRS2023

Magma Ocean, Water, and the Early Atmosphere of Venus

The current state and surface conditions of the Earth and its twin planet Venus are drastically different. Whether these differences are directly inherited from the earliest stages of planetary evolution, when the interior was molten, or arose later during the long-term evolution is still unclear. Yet, it is clear that water, its abundance, state, and distribution between the different planetary reservoirs, which are intimately related to the solidification and outgassing of the early magma ocean, are key components regarding past and present-day habitability, planetary evolution, and the different pathways leading to various surface conditions. In this chapter we start by reviewing the outcomes of the accretion sequence, with particular emphasis on the sources and timing of water delivery in light of available constraints, and the initial thermal state of Venus at the end of the main accretion. Then, we detail the processes at play during the early thermo-chemical evolution of molten terrestrial planets, and how they can affect the abundance and distribution of water within the different planetary reservoirs. Namely, we focus on the magma ocean cooling, solidification, and concurrent formation of the outgassed atmosphere. Accounting for the possible range of parameters for early Venus and based on the mechanisms and feedbacks described, we provide an overview of the likely evolutionary pathways leading to diverse surface conditions, from a temperate to a hellish early Venus. The implications of the resulting surface conditions and habitability are discussed in the context of the subsequent long-term interior and atmospheric evolution. Future research directions and observations are proposed to constrain the different scenarios in order to reconcile Venus’ early evolution with its current state, while deciphering which path it followed.

Venus↗

NASA NTRS2019

Low-Thrust Trajectory Design for a Cislunar CubeSat Leveraging Structures from the Bicircular Restricted Four-Body Problem

The upcoming Lunar IceCube (LIC) mission will deliver a 6U CubeSat to a low lunar orbit via a ride-share opportunity during NASAs Artemis 1 mission. This presents a challenging trajectory design scenario, as the vast change in energy required to transfer from the initial deployment state to the destination orbit is compounded by the limitations of the LICs low-thrust engine. This investigation addresses these challenges by developing a trajectory design framework that utilizes dynamical structures available in the Bicircular Restricted Four-Body Problem (BCR4BP) along with a robust direct collocation algorithm. Maps are created that expedite the selection of invariant manifold paths from a periodic staging orbit in the BCR4BP that offer favorable connections between the LIC transfer phases. Initial guesses assembled from these maps are passed to a direct collocation algorithm that corrects them in the BCR4BP while including the variable low-thrust acceleration of the spacecraft engine. Results indicate that the ordered motion provided by the BCR4BP and the robustness of direct collocation combine to offer an efficient and adaptable framework for designing a baseline trajectory for the LIC mission.

Pritchett, Robert↗

NASA NTRS2019

Low-Thrust Trajectory Design for A Cislunar CubeSat Leveraging Structures from the Bicircular Restricted Four-Body Problem

Pritchett, Robert↗

DOE OSTI2022

Ductile failure and damage localization in Al6061-T6 characterized by in situ X-ray computed tomography and neural network segmentation

Damage initiation and localization in uniaxial tension tests of an Al6061-T6 alloy are evaluated and quantified using in situ X-ray computed tomography and a neural network segmentation strategy. This segmentation strategy offers significant advantages over traditional thresholding in quantifying microstructural and damage evolution metrics. Void nucleation was observed to occur throughout the deformation process, whereas void volume did not grow significantly until later stages of deformation. Localized analysis determined that void nucleation begins in and around the necked region during the early stages of deformation, whereas limited damage nucleation occurs outside of the neck until late stages of deformation. Lastly, inhomogeneities in void and particle spacing in the initial undeformed state of the material are observed to correlate well with the location of damage localization and necking during deformation. These results provide new insights into the ductile failure of Al alloys and how preexisting defects influence damage and rupture.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Description of quantum interference using mixed quantum/classical theory of inelastic scattering

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N 2 + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N 2 , in a broad range of N 2 + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of collision energy, which is the result of quantum interference. The effects of initial rotational excitation and of the PES properties are studied in detail. For the final (thermally averaged) cross sections, both MOLSCAT and MQCT calculations predict a rather regular pattern of quantum oscillations that persist through a broad range of collision energies and expand into the low-energy regime where quantum scattering resonances are common. The difference between cross sections predicted by MQCT and MOLSCAT decreases from ~8% at low energies to ~2% at high energies. Finally, experimental data available at high collision energies are well reproduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Successive X-ray bursts from accreting neutron stars

The evolution of a neutron star undergoing a series of thermonuclear flashes in its accreted hydrogen-rich layer has been numerically followed to determine the effects of the history of the neutron star's thermal and compositional structure on the properties of the emitted X-ray bursts. Burst characteristics are studied for a range of mass accretion rates, CNO abundances in the accreted matter, and initial thermal states of the underlying neutron star core; the bursts exhibit erratic behavior for low CNO metal abundances and cool neutron star cores, with the burst recurrence time scales varying by 1-2 orders of magnitude. There is typically a continued presence of a substantial amount of unburnt hydrogen in the accreted layer throughout the series of the X-ray burst events. Convective mixing during the quiescent phase leads to the inward transport of helium to high densities and eventually to the initiation of the next outburst. The resulting bursts can be weak and, in such cases, are characterized by short recurrence time scales (1-2 hr), low peak luminosities (0.1-0.2 times the Eddington value), and low alpha-values (about 20).

Taam, Ronald E.↗

DOE OSTI2024

Contribution of IAEA coordinated research projects to light water reactors advanced technology fuel testing and simulation

The Fukushima-Daiichi accident in 2011 highlighted the pressing need for enhanced design and safety analysis of nuclear fuels, especially under accident conditions in nuclear power plants (NPPs). To address this need, the international nuclear fuel community has developed several concepts of Accident Tolerant and Advanced Technology Fuels (ATFs) for light water reactors. The International Atomic Energy Agency (IAEA), at the request of its Member States, has initiated a series of three Coordinated Research Projects (CRPs) to aid in the development and testing of these ATFs. Further, these projects, known as FUMAC, ACTOF, and ATF-TS, focus on the experimentation and simulation of ATFs under various accident conditions, including design basis accidents and design extension conditions. This paper provides a comprehensive overview of the main activities, as well as the achieved or anticipated results of these three CRPs. The insights and advancements gained from these projects will enable IAEA Member States to further refine nuclear fission technology, thereby contributing to efforts aimed at mitigating climate change.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1990

Focusing educational initiatives

The United States will soon be facing a critical shortage of aerospace scientists and engineers. To address this problem, Space Grant Colleges can assist in focusing interest in existing educational initiatives and in creating new educational opportunities, particularly for women and underrepresented minorities.

Parks, George K.↗

DOE OSTI2025

Characterizing laser-heated polymer foams with simultaneous x-ray fluorescence spectroscopy and Thomson scattering at the Matter in Extreme Conditions Endstation at LCLS

Understanding the behavior of polymer foams at high energy density conditions is crucial to advance inertial fusion energy research. Here, we present a new experimental platform designed to measure the thermodynamic state of these materials at megabar pressures. At the Matter in Extreme Conditions Endstation of the Linac Coherent Light Source, we heat samples using an optical, high-intensity, femtosecond laser and dynamically probe them with ultra-short, coherent x-ray pulses of high peak brightness. We perform x-ray Thomson scattering measurements in forward and backward scattering geometries to capture both collective and non-collective electron behavior in the sample. Simultaneously, x-ray fluorescence spectroscopy is used to measure the emission from a mid-Z dopant, providing complementary information on the plasma conditions. By combining these techniques, we obtain temporally resolved temperature measurements of the transient warm dense matter states. Our initial experiments designed to benchmark the platform with carbon samples yielded data resolving the ultrafast response to laser heating with sub-picosecond resolution, measuring plasma temperatures exceeding 50 eV. These findings lay the foundation for precision studies of the dynamic evolution of laser-heated polymer foams.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Single-qubit multi-party transmission using universal symmetric quantum cloning

This study considers the hypothetical quantum network case where Alice wishes to transmit one qubit of information (specifically a pure quantum state) to M parties, where M is some large number. The remote receivers locally perform single-qubit quantum state tomography on the transmitted qubits in order to compute the quantum state within some error rate (dependent on the tomography technique and the number of transmitted qubits). We show that with the use of an intermediate optimal symmetric universal quantum cloning machine (between Alice and the remote receivers) as a repeater-type node in a hypothetical quantum network, Alice can send significantly fewer qubits compared to direct transmission of the message qubits to each of the M remote receivers. This is possible due to two properties of quantum cloning. The first is that single qubit quantum clones retain the same Bloch angle as the initial quantum state. This means that if the mixed state of the quantum clone can be computed to high enough accuracy, the original pure quantum state can be inferred by extrapolating that vector to the surface of the Bloch sphere. The second property is that the state overlap of approximate quantum clones, with respect to the original pure quantum state, quickly converges (specifically for 1 → M , the limit of the fidelity as M goes to infinity is $\frac{2}{3}$). This means that Alice can prepare a constant number of qubits (which are then passed through the quantum cloning machine) in order to achieve a desired error rate if M is large enough. Combined, these two properties mean that for a large M , Alice can prepare many orders of magnitude fewer qubits in order to achieve the same single qubit transmission accuracy compared to the naive direct qubit transmission approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Deciphering competing elementary steps to correlate electrocatalyst chemical state with activity

The overpotential in multielectron transfer heterogeneous electrocatalysis fundamentally arises from thermodynamic and kinetic disparities among elementary steps; however, deciphering coupled and competing steps has long remained a challenge. Here, we establish an electrochemical deconvolution paradigm based on key processes in electrocatalytic reactions, such as charge accumulation, electron/proton transfer, and intermediate evolution, to resolve competing elementary steps. Taking the oxygen evolution reaction as a prototypical reaction, we design a model catalyst featuring a precise isolated cation-anion vacancy pair and track the previously elusive electrochemical behavior of lattice oxygen by disentangling interference from adsorbed oxygen intermediates. Mechanistically, the lattice oxygen oxidation pathway originates from the spontaneous, nonelectrochemical deprotonation of replenished water molecules coordinated to unsaturated cation sites. Alternating current techniques further reveal that although lattice oxygen oxidation requires a higher potential than metal oxidation, it exhibits faster kinetics, providing insight into its superior catalytic activity. These findings establish a direct experimental correlation between the initial chemical state and the catalytic activity and prove surface-confined lattice oxygen cycling. Furthermore, expanding conventional potential-current analysis into a multidimensional framework enables disentanglement of thermodynamic and kinetic contributions of key elementary steps, thereby guiding the rational optimization of various complex multielectron transfer reactions.

OER↗

NASA NTRS2002

Soil Moisture and Snow Cover: Active or Passive Elements of Climate

A key question is the extent to which surface effects such as soil moisture and snow cover are simply passive elements or whether they can affect the evolution of climate on seasonal and longer time scales. We have constructed ensembles of predictability studies using the NCAR CCM3 in which we compared the relative roles of initial surface and atmospheric conditions over the central and western U.S. in determining the subsequent evolution of soil moisture and of snow cover. Results from simulations with realistic soil moisture anomalies indicate that internal climate variability may be the strongest factor, with some indication that the initial atmospheric state is also important. Model runs with exaggerated soil moisture reductions (near-desert conditions) showed a much larger effect, with warmer surface temperatures, reduced precipitation, and lower surface pressures; the latter indicating a response of the atmospheric circulation. These results suggest the possibility of a threshold effect in soil moisture, whereby an anomaly must be of a sufficient size before it can have a significant impact on the atmospheric circulation and climate. Results from simulations with realistic snow cover anomalies indicate that the time of year can be crucial. When introduced in late winter, these anomalies strongly affected the subsequent evolution of snow cover. When introduced in early winter, however, little or no effect is seen on the subsequent snow cover. Runs with greatly exaggerated initial snow cover indicate that the high reflectivity of snow is the most important process by which snow cover can impact climate, through lower surface temperatures and increased surface pressures. The results to date were obtained for model runs with present-day conditions. We are currently analyzing runs made with projected forcings for the 21st century to see if these results are modified in any way under likely scenarios of future climate change. An intriguing new statistical technique involving 'clustering' is developed to assist in this analysis.

Oglesby, Robert J.↗

DOE OSTI2025

Operando APXPS for direct probing of Li ion battery LCO electrode/electrolyte interface chemistry during lithiation/delithiation

The real-time interface chemistry between the lithium cobalt oxide (LCO) working electrode and the LiClO 4 /propylene carbonate (PC) electrolyte is investigated during lithiation/delithiation using dip-and-pull ambient pressure photoelectron spectroscopy (APXPS). The APXPS results appear to exhibit the seldom discussed Co 2+ state in the LCO structure, where the operando measurements indicate electron transfer among Co 2+ , Co 3+ , and Co 4+ states. Specifically, the lithiation of LCO reduces the Co 4+ state to both Co 3+ and Co 2+ states, where, as a function of voltage, reduction to the Co 2+ state is initially more pronounced followed by Co 3+ formation. In addition, a delay in surface delithiation is observed during the reverse potential steps. This is discussed in terms of overpotential at the interface measurement position as a consequence of the dip-and-pull setup for this experiment. Finally, the shifts in the apparent binding energies of the spectral features corresponding to the electrolyte and LCO at their interface show that the electrochemical potentials at delithiation voltage steps are different from the lithiation steps at the same applied voltages. This further explains the non-responsive delithiation. The BE shift observed from the LCO surface is argued to be dominantly due to the semi-conductive nature of the sample. Overall, this article shows the importance of operando APXPS for probing non-equilibrium states in battery electrodes for understanding electron transfer in the reactions.

Liu, Qianhui [Uppsala Univ. (Sweden)] (ORCID:00000↗