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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Landscape rules predict optimal superhighways for the first peopling of Sahul

Archaeological data and demographic modelling suggest that the peopling of Sahul required substantial populations, occurred rapidly within a few thousand years and encompassed environments ranging from hyper-arid deserts to temperate uplands and tropical rainforests. How this migration occurred and how humans responded to the physical environments they encountered have, however, remained largely speculative. By constructing a high-resolution digital elevation model for Sahul and coupling it with fine-scale viewshed analysis of landscape prominence, least-cost pedestrian travel modelling and high-performance computing, here we create over 125 billion potential migratory pathways, whereby the most parsimonious routes traversed emerge. Our analysis revealed several major pathways—superhighways—transecting the continent, that we evaluated using archaeological data. These results suggest that the earliest Australian ancestors adopted a set of fundamental rules shaped by physiological capacity, attraction to visually prominent landscape features and freshwater distribution to maximize survival, even without previous experience of the landscapes they encountered.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Actinide 2-metallabiphenylenes that satisfy Hückel’s rule

Aromaticity and antiaromaticity, as defined by Hückel’s rule, are key ideas in organic chemistry, and are both exemplified in biphenylene—a molecule that consists of two benzene rings joined by a four-membered ring at its core. Biphenylene analogues in which one of the benzene rings has been replaced by a different (4n + 2) π-electron system have so far been associated only with organic compounds. In addition, efforts to prepare a zirconabiphenylene compound resulted in the isolation of a bis(alkyne) zirconocene complex instead. Here we report the synthesis and characterization of, to our knowledge, the first 2-metallabiphenylene compounds. Single-crystal X-ray diffraction studies reveal that these complexes have nearly planar, 11-membered metallatricycles with metrical parameters that compare well with those reported for biphenylene. Nuclear magnetic resonance spectroscopy, in addition to nucleus-independent chemical shift calculations, provides evidence that these complexes contain an antiaromatic cyclobutadiene ring and an aromatic benzene ring. Finally, spectroscopic evidence, Kohn–Sham molecular orbital compositions and natural bond orbital calculations suggest covalency and delocalization of the uranium f 2 electrons with the carbon-containing ligand.

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

X-ray Thomson scattering absolute intensity from the f-sum rule in the imaginary-time domain

We present a formally exact and simulation-free approach for the normalization of X-ray Thomson scattering (XRTS) spectra based on the f-sum rule of the imaginary-time correlation function (ITCF). Our method works for any degree of collectivity, over a broad range of temperatures, and is applicable even in nonequilibrium situations. In addition to giving us model-free access to electronic correlations, this new approach opens up the intriguing possibility to extract a plethora of physical properties from the ITCF based on XRTS experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Design rules for liquid crystalline electrolytes for enabling dendrite-free lithium metal batteries

Significance Lithium metal anodes offer a promising approach to improve the energy density of batteries to enable electrification of transportation. Dendrite suppression plagues the safety and cycle life of lithium metal anodes. In this work, we perform a comprehensive analysis of the use of liquid crystalline electrolytes in lithium metal anodes. We report theoretical demonstration of spontaneous stabilization of metal-electrode position using a liquid crystalline electrolyte due to the energy that arises when the molecules of the liquid crystal reorient. Building on this, we develop a comprehensive set of molecular-level design rules that will pave the way toward the realization of this new class of electrolytes for practical lithium metal batteries.

Ahmad, Zeeshan↗
DOE OSTI2023

Ice rule breakdown and frustrated antiferrotoroidicity in an artificial colloidal Cairo ice

Abstract We combine experiments and numerical simulations to investigate the low energy states and the emergence of topological defects in an artificial colloidal ice in the Cairo geometry. This type of geometry is characterized by a mixed coordination ( z ), with coexistence of both z = 3 and z = 4 vertices. We realize this particle ice by confining field tunable paramagnetic colloidal particles within a lattice of topographic double wells at a one to one filling using optical tweezers. By raising the interaction strength via an applied magnetic field, we find that the ice rule breaks down, and positive monopoles with charge q = + 2 accumulate in the z = 4 vertices and are screened by negative ones ( q = − 1 ) in the z = 3. The resulting, strongly coupled state remains disordered. Further, via analysis of the mean chirality associated to each pentagonal plaquette, we find that the disordered ensemble for this geometry is massively degenerate and it corresponds to a frustrated antiferrotoroid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Integrability breaking in the Rule 54 cellular automaton

Cellular automata have recently attracted a lot of attention as testbeds to explore the emergence of many-body quantum chaos and hydrodynamics. We consider the Rule 54 model, one of the simplest interacting integrable models featuring two species of quasiparticles (solitons), in the presence of an integrability-breaking perturbation that allows solitons to backscatter. Here, we study the onset of thermalization and diffusive hydrodynamics in this model, compute perturbatively the diffusion constant of tracer particles, and comment on its relation to transport coefficients.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures

Vertical stacking of two-dimensional materials with weak van der Waals (vdW) interactions has laid the ground for breakthroughs in physics as well as in technological applications. Although vdW interactions dominate interlayer binding, interlayer electronic coupling may not be negligible and can lead to properties beyond the superposition of constituent monolayers. Here, studying heterobilayers of transition-metal dichalcogenides (MQ 2 ; M = Mo, Ni, Pt; Q = S, Se) by means of density functional theory calculations, we show two mechanisms that influence the band gaps of vdW heterostructures beyond the Anderson rule: (1) interfacial hybridization (mainly involving out-of-plane states, such as chalcogen p z -states), which leads to an upshift in the valence band maxima and accordingly a decrease in the band gap. (2) Formation of an interfacial electric dipole, resulting in an effective gap increase in type-II junctions. While the former is material specific, depending on the proximity of p z -states to each other and the valence band maxima, the latter can be generally described using a model based on the charge density decay outside the monolayers and the pristine band edge positions with respect to the vacuum level, irrespective of junction type.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Very Large Array imaging rules out precessing radio jets in three DES–SDSS-selected candidate periodic quasars

ABSTRACT Periodic quasars have been suggested as candidates for hosting binary supermassive black holes (SMBHs), although alternative scenarios remain possible to explain the optical light-curve periodicity. To test the alternative hypothesis of precessing radio jet, we present deep 6 GHz radio imaging conducted with NSF’s Karl G. Jansky Very Large Array (VLA) in its C configuration for the three candidate periodic quasars, DES J024703.24−010032.0, DES J024944.66−000036.8, and DES J025214.67−002813.7. Our targets were selected based on their optical variability using 20 yr long multicolour light curves from the Dark Energy Survey (DES) and the Sloan Digital Sky Survey (SDSS). The new VLA observations show that all three periodic quasars are radio-quiet with the radio loudness parameters measured to be $R\equiv f_{6\, {\rm cm}}/f_{{\rm 2500}}$ of ≲1.0–1.5 and the k-corrected luminosities νLν[6 GHz] of ≲5–21 × 1039 erg s−1. They are in stark contrast to previously known periodic quasars proposed as binary SMBH candidates such as the blazar OJ 287 and PG1302−102. Our results rule out optical emission contributed from precessing radio jets as the origin of the optical periodicity in the three DES–SDSS-selected candidate periodic quasars. Future continued optical monitoring and complementary multiwavelength observations are still needed to further test the binary SMBH hypothesis as well as other competing scenarios to explain the optical periodicity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Empirical evaluation of all unique Cas9 protospacers in E. coli reveal widespread functionality and rules for gRNA design

The Cas9 nuclease has become central to modern methods and technologies in synthetic biology, largely due to the ease with which it can be targeted to specific DNA loci via guide RNAs (gRNAs). Reports vary widely on the actual specificity of this targeting, with some studies observing 60% of gRNAs possessing no activity against the genome, yet an assumption persists within the E. coli community that inactive gRNAs are rare. To resolve these contradictions, we evaluated the activity of 463 000 unique gRNAs in the E. coli K12 MG1655 genome. We show that the overwhelming majority (at least 93%) of unique gRNAs are functional while only 0.3% are nonfunctional. These nonfunctional gRNAs exhibit strong spacer self-interaction, which can either be excluded using a simple design rule or “repaired” during library design. Finally, this work provides the greater microbial synthetic biology community both a set of nearly half a million empirically evaluated E. coli gRNAs as well as a thoroughly evaluated experimental procedure, complete with appropriate controls for Cas9 activity, for conducting Cas9 assays in E. coli specifically and bacteria more generally. Lastly, we have produced a webapp to allow users to easily browse and extract gRNA sequences from the E. coli genome, which can be accessed at https://grna.ornl.gov.

Kammerdiener, Elise K. [Oak Ridge National Laborat↗
DOE OSTI2026

Dynamical correlations and nonequilibrium sum rules in photodoped Hubbard ladders

Using matrix product state techniques we study the nonequilibrium dynamical response of the half-filled Hubbard ladder when subject to an optical pump. Optical pumping offers a way of producing and manipulating new strongly correlated phenomena by suppressing existing magnetic correlations. The ladder allows the effects of pump directionality to be investigated, and compared to a single chain it has strong spin-charge coupling and a fully gapped excitation spectrum, promising different nonequilibrium physics. We compute time-dependent correlations, including the nonequilibrium dynamical structure factors for spin and charge. By deriving a combined spin-charge sum rule that applies both in and out-of-equilibrium, we show that spectral weight is pumped directly from the antiferromagnetic spin response into a low energy 𝜔 ∼ 0 charge response below the Mott gap. The transfer of weight is pump direction dependent: pumping directed along the legs disrupts magnetic correlations more than pumping in the rung-direction, even if the post-pump energy density is similar. The charge correlation length is dramatically enhanced by the pump, whilst the spin correlations are most strongly suppressed at nearest- and next-nearest-neighbor spacings. After the pump the system is in a nonthermal correlated metallic state, with gapless charge excitations and approximately equal spin and charge correlation lengths, emphasizing the importance of treating these degrees of freedom on an equal footing in nonequilibrium systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coulomb sum rule for 4 He and 16 O from coupled-cluster theory

We demonstrate the capability of coupled-cluster theory to compute the Coulomb sum rule for the 4 He and 16 O nuclei using interactions from chiral effective field theory. We perform several checks, including a few-body benchmark for 4He. We provide an analysis of the center-of-mass contaminations, which we are able to safely remove. We then compare with other theoretical results and experimental data available in the literature, obtaining a fair agreement. This is a first and necessary step towards initiating a program for computing neutrino-nucleus interactions from first principles in coupled-cluster theory and supporting the experimental long-baseline neutrino program with a state-of-the-art theory that can reach medium-mass nuclei.

6 ≤ A ≤ 19A ≤ 5↗
DOE OSTI2023

Contribution of nuclear excitation electromagnetic form factors in C 12 and O 16 to the Coulomb sum rule

We report on empirical parametrizations of longitudinal and transverse nuclear excitation electromagnetic form factors in 12 C and 16 O. We extract the contribution of nuclear excitations to the normalized inelastic Coulomb sum rule [S L (q)] as a function of momentum transfer q and find that it is significant (0.29 ± 0.030 at q = 0.22 GeV). The total contributions of nuclear excitations to S L (q) in 12 C and 16 O are found to be equal within uncertainties. Since the cross sections for nuclear excitations are significant, the radiative tails from nuclear excitations should be included in precise calculations of radiative corrections to quasielastic electron scattering at low q and deep-inelastic electron scattering at large energy transfers ν. The parametrizations also serve as a benchmark in testing theoretical modeling of cross sections for excitation of nuclear states in electron and neutrino interactions on nuclear targets at low energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Direct CP violation and the ΔI=1/2 rule in K→ππ decay from the standard model

We present a lattice QCD calculation of the Δ I = 1 / 2 , K → π π decay amplitude A 0 and ϵ ' , the measure of direct C P violation in K → π π decay, improving our 2015 calculation [1] of these quantities. Both calculations were performed with physical kinematics on a 32 3 × 64 lattice with an inverse lattice spacing of a - 1 = 1.3784 ( 68 ) GeV . However, the current calculation includes nearly 4 times the statistics and numerous technical improvements allowing us to more reliably isolate the π π ground state and more accurately relate the lattice operators to those defined in the standard model. We find Re ( A 0 ) = 2.99 ( 0.32 ) ( 0.59 ) × 10 - 7 GeV and Im ( A 0 ) = - 6.98 ( 0.62 ) ( 1.44 ) × 10 - 11 GeV , where the errors are statistical and systematic, respectively. The former agrees well with the experimental result Re ( A 0 ) = 3.3201 ( 18 ) × 10 - 7 GeV . These results for A 0 can be combined with our earlier lattice calculation of A 2 [2] to obtain Re ( ϵ ' / ϵ ) = 21.7 ( 2.6 ) ( 6.2 ) ( 5.0 ) × 10 - 4 , where the third error represents omitted isospin breaking effects, and Re ( A 0 ) / Re ( A 2 ) = 19.9 ( 2.3 ) ( 4.4 ) . The first agrees well with the experimental result of Re ( ϵ ' / ϵ ) = 16.6 ( 2.3 ) × 10 - 4 . A comparison of the second with the observed ratio Re ( A 0 ) / Re ( A 2 ) = 22.45 ( 6 ) , demonstrates the standard model origin of this “ Δ I = 1 / 2 rule” enhancement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Mass ordering sum rule for the neutrino disappearance channels in T2K, NOvA, and JUNO

We revisit, reformulate, and extend a method for determining the neutrino mass ordering by using precision measurements of the atmospheric Δ m 2 s in both electron and muon neutrino disappearance channels, first proposed by the authors in 2005 [H. Nunokawa , Phys. Rev. D 72, 013009 (2005)]. The mass ordering is a very important outstanding question for our understanding of the elusive neutrino and determination of the mass ordering has consequences to particle physics, nuclear physics, and cosmology. The JUNO reactor experiment will start data taking this year, and the precision of the atmospheric Δ m 2 s from electron antineutrino measurements will improve by a factor of 3 from Daya Bay’s 2.4% to 0.8% within a year. This measurement, when combined with the atmospheric Δ m 2 ’s measurements from T2K and NOvA for muon neutrino disappearance, will contribute substantially to the Δ χ 2 between the two remaining neutrino mass orderings. In this paper we derive for the first time a mass ordering sum rule that can be used to address the possibility that JUNO’s atmospheric Δ m 2 ’s measurement, when combined with other experiments in particular T2K and NOvA, can determine the neutrino mass ordering at the 3 σ confidence level within one year of operation. For a confidence level of 5 σ in a single experiment, we will have to wait until the middle of the next decade when the DUNE experiment is operating.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Ruling out Color Transparency in Quasielastic 12 C(e,e'p) up to Q 2 of 14.2 (GeV/c) 2

Quasielastic $^{12}$C$(e,e'p)$ scattering was measured at space-like 4-momentum transfer squared $Q^2$ = 8, 9.4, 11.4, and 14.2 (GeV/c)$^2$, the highest ever achieved to date. Nuclear transparency for this reaction was extracted by comparing the measured yield to that expected from a plane-wave impulse approximation calculation without any final state interactions. Additionally, the measured transparency was consistent with no $Q^2$ dependence, up to proton momenta of 8.5 GeV/c, ruling out the quantum chromodynamics effect of color transparency at the measured $Q^2$ scales in exclusive $(e,e'p)$ reactions. Furthermore, these results impose strict constraints on models of color transparency for protons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Multiple Magnetorotons and Spectral Sum Rules in Fractional Quantum Hall Systems

We study, numerically, the charge neutral excitations (magnetorotons) in fractional quantum Hall systems, concentrating on the two Jain states near quarter filling, ν = 2/7 and ν = 2/9, and the ν = 1/4 Fermi-liquid state itself. In contrast to the ν = 1/3 states and the Jain states near half filling, on each of the two Jain states ν = 2/7 and ν = 2/9 the graviton spectral densities show two, instead of one, magnetoroton peaks. The magnetorotons have spin 2 and have opposite chiralities in the ν = 2/7 state and the same chirality in the ν = 2/9 state. Here, we also provide a numerical verification of a sum rule relating the guiding center spin s¯ with the spectral densities of the stress tensor.

2-dimensional systems↗
DOE OSTI2023

Kondo Lattice Model of Magic-Angle Twisted-Bilayer Graphene: Hund’s Rule, Local-Moment Fluctuations, and Low-Energy Effective Theory

For this work, we apply a generalized Schrieffer-Wolff transformation to the extended Anderson-like topological heavy fermion (THF) model for the magic-angle (θ=1.05°) twisted bilayer graphene (MATBLG) [Phys. Rev. Lett. 129, 047601 (2022)], to obtain its Kondo lattice limit. In this limit localized $\mathcal{f}$ electrons on a triangular lattice interact with topological conduction $\mathcal{c}$ electrons. By solving the exact limit of the THF model, we show that the integer fillings ν=0, ±1, ±2 are controlled by the heavy $\mathcal{f}$ electrons, while ν=±3 is at the border of a phase transition between two $\mathcal{f}$-electron fillings. For ν=0, ±1, ±2, we then calculate the Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions between the $\mathcal{f}$ moments in the full model and analytically prove the SU(4) Hund’s rule for the ground state which maintains that two $\mathcal{f}$ electrons fill the same valley-spin flavor. Our (ferromagnetic interactions in the) spin model dramatically differ from the usual Heisenberg antiferromagnetic interactions expected at strong coupling. We show the ground state in some limits can be found exactly by employing a positive semidefinite “bond-operators” method. We then compute the excitation spectrum of the $\mathcal{f}$ moments in the ordered ground state, prove the stability of the ground state favored by RKKY interactions, and discuss the properties of the Goldstone modes, the (reason for the accidental) degeneracy of (some of) the excitation modes, and the physics of their phase stiffness. We develop a low-energy effective theory for the $\mathcal{f}$ moments and obtain analytic expressions for the dispersion of the collective modes. We discuss the relevance of our results to the spin-entropy experiments in TBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗