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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Implementation and testing of the GPT sensitivities in TRIPOLI-4

Computing the sensitivity of given reactor parameters with respect to nuclear data is mandatory in key applications such as the assessment of reactor safety or core design. In recent years, the development of Monte Carlo methods capable of estimating sensitivity coefficients based on the Standard or Generalized Perturbation Theory (SPT and GPT, respectively) has attracted intensive research efforts, especially in view of having reference golden standard simulations to be compared to faster but approximate deterministic calculations. Following our previous implementation and validation of the SPT functionalities in the Monte Carlo TRIPOLI-4, devoted to the sensitivity of the k eigenvalue, in this work we detail the development of GPT methods for ratios of reaction rates, and validate them against a few relevant benchmark results. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Probing exciton/exciton interactions with entangled photons: Theory

Quantum entangled photons provide a sensitive probe of many-body interactions and offer a unique experimental portal for quantifying many-body correlations in a material system. In this paper, we present a theoretical demonstration of how photon–photon entanglement can be generated via interactions between coupled qubits. Here, we develop a model for the scattering of an entangled pair of photons from a molecular dimer. We develop a diagrammatic theory for the scattering matrix and show that one can correlate the von Neumann entropy of the outgoing bi-photon wave function with exciton exchange and repulsion interactions. Finally, we conclude by discussing possible experimental scenarios for realizing these ideas.

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

Shape-Controlled NaTaO 3 by Flux-Mediated Synthesis

NaTaO 3 is a stable and wide bandgap n-type semiconductor material with many different applications. Here, a flux-mediated synthesis method is presented for NaTaO 3 resulting in highly distinctive, substrate covering shapes via precursor chemistry variation at comparatively low temperatures. It is found that the microstructure of the resulting NaTaO 3 films can be varied from nanocubes to smooth thin films. These shapes and surface chemistries can be correlated by employing density functional theory calculations and surface sensitive X-ray photoemission spectroscopy. This study provides guidance on how to synthesize the material and tailor its shape and surface termination for different applications. Finally, as a proof of concept of one possible application, NaTaO 3 is applied to perovskite solar cells as the electron transport layer, resulting in conversion efficiencies of >19%. Further, this study provides a new strategy for designing ternary oxide thin films for renewable energy applications.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Excitonic density wave and spin-valley superfluid in bilayer transition metal dichalcogenide

Artificial moiré superlattices in 2 d van der Waals heterostructures are a new venue for realizing and controlling correlated electronic phenomena. Recently, twisted bilayer WSe 2 emerged as a new robust moiré system hosting a correlated insulator at moiré half-filling over a range of twist angle. In this work, we present a theory of this insulating state as an excitonic density wave due to intervalley electron–hole pairing. We show that exciton condensation is strongly enhanced by a van Hove singularity near the Fermi level. Our theory explains the remarkable sensitivity of the insulating gap to the vertical electric field. In contrast, the gap is weakly reduced by a perpendicular magnetic field, with quadratic dependence at low field. The different responses to electric and magnetic field can be understood in terms of pair-breaking versus non-pair-breaking effects in a BCS analog of the system. We further predict superfluid spin transport in this electrical insulator, which can be detected by optical spin injection and spatial-temporal imaging.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Bayesian analysis of (3 +1)⁢D relativistic nuclear dynamics with the RHIC beam energy scan data

This work presents a Bayesian inference study for relativistic heavy-ion collisions in the beam energy scan program at the BNL Relativistic Heavy-Ion Collider. The theoretical model simulates event-by-event (3+1)-dimensional [(3+1)⁢D] collision dynamics using hydrodynamics and hadronic transport theory. We analyze the model's 20-dimensional posterior distributions obtained using three model emulators with different accuracy and demonstrate the essential role of training an accurate model emulator in the Bayesian analysis. Our analysis provides robust constraints on the quark-gluon plasma's transport properties and various aspects of (3+1)⁢D relativistic nuclear dynamics. By running full model simulations with 100 parameter sets sampled from the posterior distribution, we make predictions for p T -differential observables and estimate their systematic theory uncertainty. Here, a sensitivity analysis is performed to elucidate how individual experimental observables respond to different model parameters, providing useful physics insights into the phenomenological model for heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Impact of Thermal Scattering Law on Similarity Assessment in Light-Water or Polyethylene-Moderated Systems

A collaborative effort between Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) is underway to provide a technical basis and methodology for the criticality safety community to use the sum of fractions (SoF) method for generating limits for mixtures of “selected actinide nuclides” included in the ANSI/ANS 8.15 standard. The PNNL scope in this project is to define a range of mixtures of 233 U, 235 U, and 239 Pu moderated with either light water or polyethylene and to examine the critical masses for these mixtures. The ORNL scope is primarily to provide validation support for these studies. More complete discussion of the project and its validation aspects will be presented at the upcoming International Conference on Nuclear Criticality Safety (ICNC) this Fall in Sendai, Japan. Clear differences in benchmark similarity to application systems as assessed by the integral parameter ck are noted in the validation studies performed as part of this project as a function of moderator. The c k value is a correlation coefficient that represents that amount of shared uncertainty in k eff due to cross sections between two systems. Individual nuclide-reaction contributions between the two systems can be simply summed to arrive at the total c k value. Specifically, the c k values for light-water–moderated solution experiments are higher for a water-moderated application than for a polyethylene-moderated application. This result is neither totally unexpected nor surprising, but the magnitude of the difference was difficult to anticipate. The TSUNAMI sequence, in the SCALE 6.2.4 code package developed by ORNL, was used to generate eigenvalues and reactivity effects with perturbation-theory based approach through sensitivity coefficients for all nuclides in the system with all reactions and energy groups. The TSUNAMI-Indices and Parameters (IP) sequence then uses the sensitivity data generated through TSUNAMI to generate relational parameters (i.e., c k ) to determine the degree of similarity between systems. One detail of the SCALE material and data implementation must be discussed at this point. Several thermal scattering laws (TSLs) are available for 1 H. SCALE uses a different nuclide ID number for each TSL; essentially, each version of 1 H is treated as a unique nuclide. For example, 1 H bound in water ( 1 H-H2O) is assigned the nuclide ID 1001, whereas 1 H bound in polyethylene (h-poly) is assigned the nuclide ID 9001001. The same cross section data are used for all reactions in 1 H, regardless of TSL, except for scattering below the TSL cutoff energy. TSUNAMI-IP treats different nuclide IDs as different nuclides; thus, no uncertainty is shared between 1 H-H2O and h-poly, despite much of the same data, including covariance data, being used for both nuclides. This presents a question: how much of the difference in assessed similarity between water- and polyethylene-moderated systems is due to the moderators, and how much is caused by the treatment of 1 H-H2O and h poly with cross section and covariance data. The extended edits generated by TSUANMI-IP allow for an investigation of this issue specifically, as well as a demonstration of the general techniques available within TSUNAMI to understand the results of the similarity assessment. This paper presents and analyzes the similarity assessment of both water- and polyethylene-moderated systems for a single benchmark: PST-002-001.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Analytic Sensitivity Coefficients for Bethe's Solution of the Neutron Slowing Down Equation

Neutron slowing down theory is used to derive expressions for the sensitivity coefficients of the neutron collision density in a hydrogenous infinite medium with respect to the fixed source, scattering probability, and macroscopic nuclear cross sections. Analytic expressions for Bethe’s solution of the neutron slowing down equation are derived for the constant cross section approximation with a point, uniform, and gamma lethargy spectrum. Analytic expressions for the corresponding sensitivity coefficients are derived and used to verify Monte Carlo neutron transport calculations.

Analytic Benchmark↗
DOE OSTI2020

Understanding how chemical structure affects ignition-delay-time $\phi$-sensitivity

$\phi$-sensitivity is the change in ignition delay time (IDT) with respect to the fuel-to-air equivalence ratio ($\phi$). High $\phi$-sensitivity is a desirable fuel property for applications in advanced compression ignition and multi-mode engine designs. Understanding how $\phi$-sensitivity depends on chemical structure is essential for selecting promising biofuels from the ever-growing list of proposed candidates. Here, we investigate the effect of chemical structure on $\phi$-sensitivity with experiment, simulation, and theory. Experimental Advanced Fuel Ignition Delay Analyzer (AFIDA) measurements for 2,4-dimethylpentane and diisopropyl ether provide evidence that branching and functional groups strongly impact $\phi$-sensitivity. Further insights into this dependence are obtained with 0-D kinetic simulations with existing mechanisms for n-pentane, diethyl ether, 3-pentanone, n-heptane, 2-methylhexane, 2,4-dimethylpentane, and 2,2,3-trimethylbutane. Quantum mechanical (QM) G4 calculations of low-temperature reactions help explain the observed experimental and simulation trends. Specifically, these QM calculations provide theoretical estimates of the ketohydroperoxide (KHP) dissociation rates, the HO 2 formation rates from peroxy radical (ROO), and the “cross-over” temperatures, i.e., the temperature at which ROO dissociation is favored compared to hydroperoxyl radical (QOOH) formation. Each of these reaction rates is compared to the n-alkane reference point to determine the impact of branching and different functional groups. Although kinetic mechanisms typically assume that KHP dissociation rates are invariant of chemical environment, our QM results suggest that this rate can span a range of roughly two orders of magnitude. We also discuss the importance of including the peroxy-hydroperoxy (OO-OOH) hydrogen transfer reaction for branched ethers. Finally, the insights gained assist in proposing a highly $\phi$-sensitive compound, namely, isopropyl propyl ether.

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

Electric field sensitivity of molecular color centers

Molecular color centers with S=1 ground states are promising candidates for quantum sensing of electric fields. These molecules have an electronic structure similar to solid state color centers, but they allow for processing modalities that permit direct interfacing with an analyte. Currently, it is unknown how sensitive these molecules are to electric fields and what molecular properties affect their sensitivity. We perform density functional theory calculations to understand the impact of electric fields on the electronic structure of five nominally tetrahedral molecular color centers exhibiting variable transition metal chemistry and ligand densities. We then extract the Stark parameters from each of these molecules and compare them to molecular properties such as the dipole moment and inner shell stiffness and find that the dipole moment of the molecule largely governs sensitivity. We predict that polar heteroleptic molecules may have electric field sensitivities comparable to solid state color centers such as nitrogen-vacancy centers in diamond.

Physics↗
DOE OSTI2023

Predicting Mössbauer Parameters of Nonheme Diiron Complexes with Density Functional Theory

Mössbauer spectroscopy provides significant insights into the electronic structure and environment of the metal centers. In this work, we investigate the electronic structures of a set of nonheme diiron complexes by evaluating two key parameters pertaining to Mössbauer spectroscopy, namely, the isomer shift (δ) and quadrupole splitting (|ΔE Q |), using different levels of density functional theory (DFT). The diiron systems investigated here span diverse oxidation states, bridging motifs, and spin coupling patterns, which present a challenging case for theoretical predictions. We demonstrate that the combination of B97-D3/def2-TZVP is an efficient approach in modeling both the δ and |ΔEQ| values with high accuracy for the representative nonheme diiron complexes. We also show that δ is accurately predicted irrespective of the choice of approximate density functional while the |ΔE Q | is sensitive to the level of theory employed. Further investigation shows that the present methodology assessed using synthetic nonheme diiron complexes could be extended to nonheme diiron enzyme active sites, featuring both ferromagnetic and antiferromagnetic coupling between the iron centers.

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

Understanding the origin of structure sensitivity in hydrodechlorination of trichloroethylene on a palladium catalyst

Periodic density functional theory (DFT) calculations are employed to understand the origin of structure sensitivity in hydrodechlorination (HDC) of trichloroethylene (TCE) over different facets of a palladium catalyst. The HDC reaction is simulated on the terrace (Pd (111) and Pd (100)) and undercoordinated (Pd (211) and Pd (110)) sites of the Pd catalyst. The most stable binding configuration of TCE on the Pd surfaces is observed to be through the di-σ mode of binding, wherein each carbon atom of the TCE molecule is adsorbed atop of the Pd atom. On comparing TCE adsorption over different facets of Pd, a maximum binding energy of –178 kJ mol –1 is calculated over the Pd (110) surface. TCE, upon adsorption on Pd catalyst, undergoes dechlorination followed by hydrogenation of the hydrocarbon intermediates. The activation energies for C–Cl bond dissociation steps are significantly low when compared to the hydrogenation steps. The chlorine released from dechlorination tends to block the active sites, thereby poisoning the surface with high binding energies (B.E > –160 kJ mol –1 ) on all the surfaces. The trend in chlorine binding energies on Pd facets follows: Pd (110) > Pd (211) > Pd (100) > Pd (111). The removal of surface chlorine is facilitated by its reaction with surface hydrogen to form hydrogen chloride. The activation energy for hydrogen chloride formation is calculated to be 90 kJ mol –1 and 88 kJ mol –1 on Pd (111) and Pd (100) terrace sites, respectively and 109 kJ mol –1 and 118 kJ mol –1 on the step Pd (211) and corrugated Pd (110) facets, respectively. This suggests the ease of removal of Cl as HCl from the terrace sites as compared to the step and corrugated sites. The structure sensitivity in the TCE HDC reaction could possibly arise due to the differences in the energetics of Cl removal on different Pd facets. As a result, this mechanistic understanding could provide a rationale for designing suitable catalysts for the HDC of TCE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Design and fabrication of TiO 2 -based dye sensitized solar cells using plant-derived organic dyes

The utilization of solar energy, an abundant and renewable resource, shows great promise. Various technologies have been employed to capture this vast energy potential. In this study, the effectiveness of natural dye-sensitized solar cells (DSSCs) was explored through experimental and computational methods. Organic dyes derived from specific plant species were examined, with a solvent mixture of ethanol, methanol, and tetrahydrofuran used for extraction. A UV–vis spectrophotometer was utilized to measure the sensitizers’ optical characteristics. The study employed density functional theory (DFT), implemented in Gaussian 09 W software, to perform computational calculations. The B3LYP method and a basis set of 6-31G++(d,p) were chosen for optimizing the geometries and energetics of dye molecules. The DFT results indicated that the dye molecules had a bandgap in the range of 2.16–2.38 eV. The photochemical performance of all four fabricated DSSC-based devices was evaluated to be between 0.33% and 1.04%, and the Euryops pectinatus sensitizer demonstrated the highest efficiency of 1.04% among the studied sensitizers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Neutron-antineutron oscillation search with MicroBooNE and DUNE

The Deep Underground Neutrino Experiment (DUNE) is an international project aiming at neutrino physics and astrophysics and a search for phenomena predicted by theories beyond the standard model (BSM). The excellent imaging capability of Liquid Argon Time Projection Chamber (LArTPC) technology, particle tracking and identification utilized in the Far Detector, as well as the Far Detector size and underground placement, allow the experiment to achieve high sensitivity to various rare processes. BSM theories predict the existence of baryon number non-conservation effects, in particular when the baryon number changes by 2. Here we discuss the sensitivity of DUNE to neutron-antineutron oscillation. With full event simulation and reconstruction using the LArSoft package, we have investigated the background to potential signal events from atmospheric neutrino interactions and particle misidentification, and utilized machine learning techniques to enhance the discrimination between signal and background. The methodologies being developed for a high-sensitivity search for neutron-antineutron oscillation in DUNE can also be demonstrated with the currently running MicroBooNE LArTPC. We discuss progress on demonstrating the developed techniques with the first-ever search for neutron-antineutron oscillation in a LArTPC using MicroBooNE data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Evolution of the cyclotron mass with doping in La 2–x Sr x CuO 4

The recent observation of cyclotron resonance in optimally doped La 2–x Sr x CuO 4 using time-domain THz spectroscopy in high magnetic field has given new possibilities for the study of cuprate superconductors. One can measure the cyclotron mass in the more disordered cuprates possessing short scattering times, therefore expanding the study to materials and dopings in which quantum oscillations have not been observed. In this paper we present the measurement of the carrier mass of the hole-doped cuprate La 2–x Sr x CuO 4 across a range of dopings spanning from the slightly underdoped (p=0.13) to highly overdoped (p=0.26), near the termination of the superconducting dome. These results reveal a systematic increase of m c with doping, up to values greater than 13 times the bare electron mass. This is in contrast with the masses extracted from the heat capacity, which show a peak near the pseudogap critical point p* and/or Lifshitz transition. The cyclotron frequency is linear in field up to 31 T for all dopings, giving no evidence for field-induced Fermi surface reconstructions. The cyclotron mass is found to be positive for all dopings, but with a magnitude systematically below the heat-capacity mass for under and optimally doped samples, while exceeding it for overdoped samples. Among other aspects, these results are surprising as photoemission reveals a Lifshitz transition in the middle of our doping range and the sign of the cyclotron mass determined from a finite-frequency resonance is, in conventional theories, a topological quantity only sensitive to whether or not the Fermi surface is closed around holes or electrons. We see no sign of a divergence of the mass near p* nor near the Lifshitz transition, showing that any singularity, if it exists, is not strong enough to affect the cyclotron mass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Neutrino-Argon Cross Sections in MicroBooNE: Measurements Spanning Multiple Interaction Channels, Final States, and Neutrino Fluxes

Neutrinos are one of the most elusive particles in the Standard Model of particle physics due to their tiny interaction cross section, which makes them challenging to detect and study. There are three known flavors of neutrinos, and any given neutrino probabilistically oscillates between them as a function of the particle's energy and propagation distance. Experimental characterization of these oscillations elucidates fundamental properties of the neutrino and the Standard Model. Meeting the precision goals of ongoing and future oscillation measurements requires detailed modeling of the way neutrinos interact with nuclear matter. Precision modeling of these interactions is a challenging theoretical problem, rich with intricate physics effects to explore, and requires input from equally precise measurements of neutrino-nucleus interaction cross sections spanning a broad range of scattering channels. To fill this need, there is an ongoing multi-experiment effort to measure these cross sections across energies, interaction channels, and nuclear targets. This thesis describes three analyses reporting neutrino-argon cross section measurements with data from the MicroBooNE liquid argon time projection chamber detector. These span multiple interaction channels, final state topologies, and neutrino fluxes. The first analysis is a set of inclusive charged current muon neutrino cross section measurements for final states with and without protons, which provides a unique view of the hadronic final state produced in these interactions. Second is a set of cross section measurements for neutral current neutral pion production, which provides a vital dataset on this under-characterized channel. Third is significant progress on measuring neutrinos produced by kaons decaying at rest, which represents a unique opportunity to measure cross sections with a mono-energetic flux of neutrinos. These measurements are accompanied by a modeling study in the GiBUU theory framework, which probes the sensitivity of the muon neutrino and pion production measurements to the modeling of nucleon-nucleon final state interactions in neutrino-nucleus scattering.

Bogart, Benjamin [Michigan U.]↗
DOE OSTI2023

Exotic field theories for (hybrid) fracton phases from imposing constraints in foliated field theory

Fracton phases of matter are gapped phases of matter that, by dint of their sensitivity to UV data, demand non-standard quantum field theories to describe them in the IR. Two such approaches are foliated quantum theory and exotic field theory. In this paper, we explicitly construct a map from one to the other and work out several examples. In particular, we recover the equivalence between the foliated and exotic fractonic BF theories recently demonstrated at the level of operator correspondence. We also demonstrate the equivalence of toric code layers and the anisotropic model with lineons and planons to the foliated BF theory with one and two foliations, respectively. Finally, we derive new exotic field theories that provide simple descriptions of hybrid fracton phases from foliated field theries known to do so. Our results both provide new examples of exotic field theories and pave the way toward their systematic construction from foliated field theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis

Here, we present a density functional theory analysis of trends for the electrooxidation of formic acid (FAO) on a single Pt or Pd monolayer supported on the close-packed (111) facet of transition metals (Pt*/M or Pd*/M): Au, Ag, Cu, Pt, Pd, Ir, and Rh, the close-packed (0001) facet of Os, Ru, and Re, and the open (100) facet of Au, Ag, Pt, Pd, Ir, and Rh. We show that the deposition of Pt or Pd pseudomorphic monolayers on these single crystals modifies the electronic structure of the Pt or Pd monolayer. Specifically, we found a direct correlation between the d-band center of the Pt and Pd monolayer and the free energy of adsorbed CO*, the latter being a reactivity descriptor for FAO. Together with the free energy of adsorbed OH* as a second reactivity descriptor, we depict the thermochemistry of the reaction network as phase diagrams showing calculated free energies across regions of rate-determining steps. We found that FAO is structure-sensitive on most surfaces studied. Pt*/Au(111) is predicted to be the most active among all Pt*/M(111/0001) surfaces studied, despite binding CO*, the strongest among the close-packed facets. This is the case because of its superiority in activating water to OH*, thus removing CO* at lower potentials than other surfaces. On similar grounds, Pt*/Pd(100), Pd*/Re(0001), Pd*/Au(111), Pd*/Ag(111), and Pd*/Pt(111) are predicted to show higher FAO activity than the corresponding monometallic Pt and Pd surfaces.

(100) facets↗