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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 OSTI2020

Backpropagated frame transformation theory: A reformulation

In this work, the energy-dependent frame transformation theory of Gao and Greene [H. Gao and C. H. Greene, Phys. Rev. A 42, 6946 (1990)] is extended to yield a quantitatively accurate description of the dissociative recombination process. Evidence is presented to show that direct application of the original theory leads to inaccurate cross sections. A major revision, based on an interaction-free backpropagation of the Born-Oppenheimer solutions, markedly improves the frame transformation theory, reducing its average error by orders of magnitude. The original theory and its extension are tested on the previously explored two-dimensional (2D) model that is tailored to describe the singlet ungerade states of molecular hydrogen. The 2D model can be solved exactly (within the numerical accuracy) without implementing the Born-Oppenheimer approximation. These exact results then serve as a benchmark for the frame transformation theory developed in this paper.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Subleading corrections to the free energy in a theory with N 5/3 scaling

We numerically investigate the sphere partition function of a Chern-Simons-matter theory with SU(N) gauge group at level k coupled to three adjoint chiral multiplets that is dual to massive IIA theory. Beyond the leading order N 5/3 behavior of the free energy, we find numerical evidence for a term of the form (2/9) log N. We conjecture that this term may be universal in theories with N 5/3 scaling in the large-N limit with the Chern-Simons level k held fixed.

1/N Expansion↗
DOE OSTI2024

Evidence for Topological Protection Derived from Six-Flux Composite Fermions

The composite fermion theory opened a new chapter in understanding many-body correlations through the formation of emergent particles. The formation of two-flux and four-flux composite fermions is well established. While there are limited data linked to the formation of six-flux composite fermions, topological protection associated with them is conspicuously lacking. Here we report evidence for the formation of a quantized and gapped fractional quantum Hall state at the filling factor ν = 9/11, which we associate with the formation of six-flux composite fermions. Our result provides evidence for the most intricate composite fermion with six fluxes and expands the already diverse family of highly correlated topological phases with a new member that cannot be characterized by correlations present in other known members. Our observations pave the way towards the study of higher order correlations in the fractional quantum Hall regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Strategically Modified Ligand Incorporating Mixed Phosphonate and Carboxylate Groups to Enhance Performance in All-Iron Redox Flow Batteries

Iron redox flow batteries (Fe-RFBs) hold significant promise for achieving cost-effectiveness and utilizing abundant materials for stationary energy storage applications. Here, a design of a novel Fe complex utilizing a nitrogenous phosphonate/carboxylate mixed ligand, N,N-Bis(phosphonomethyl)glycine (BMPG), is presented to achieve high performance Fe anolyte. Compared to its all-phosphonate form, nitrilotri(methylphosphonic acid) (NTMPA), the new complex Fe(BPMG) 2 demonstrates a negatively shifted redox potential, resulting in ≈0.07 V (≈10%) increase in battery output voltage. Full battery testing paired with ferrocyanide catholyte demonstrates stable cycling (capacity degradation <0.0001%/cycle) over 730 consecutive charge/discharge cycles with Coulombic Efficiency of 100% at a current density of 20 mA cm -2 under near neutral pH (≈8). Of particular interest, density functional theory (DFT) studies and operando Raman measurements provide strong evidence supporting a molecular structure in BPMG, which reveals the mixed phosphonate/carboxylate groups in BPMG maintain the octahedral coordination of the Fe ion center with phosphonates exclusively, while leaving the carboxylate unbound for both Fe(II) and Fe(III) complexes. This structural similarity between BPMG-based Fe(II) and Fe(III) complexes effectively mitigates the slow redox reaction kinetics observed in Fe(NTMPA) 2 anolyte, where significant ligand reorientation occurs between Fe(II) and Fe(III) complexes.

25 ENERGY STORAGE↗
DOE OSTI2024

Gopakumar-Vafa invariants and the Emergent String Conjecture

Abstract The Emergent String Conjecture of Lee, Lerche, and Weigand holds that every infinite-distance limit in the moduli space of a quantum gravity represents either a decompactification limit or an emergent string limit in some duality frame. Within the context of 5d supergravities coming from M-theory compactifications on Calabi-Yau threefolds, we find evidence for this conjecture by studying (a) the gauge couplings and (b) the BPS spectrum, which is encoded in the Gopakumar-Vafa invariants of the threefold. In the process, we disuss a testable geometric consequence of the Emergent String Conjecture, and we verify that it is satisfied in all complete intersection Calabi-Yau threefolds in products of projective spaces (CICYs).

Physics↗
DOE OSTI2024

New Ultrafast Scintillators with Core Valence Luminescence: Cs 2 MgCl 4 and Cs 3 MgCl 5

Future experiments in high energy physics and medical imaging require radiation detectors having properties which are not presently available. The main limitations arise from lack of suitable scintillation crystals. This dilemma prompts the need for research leading to the discovery of new fast and bright scintillator materials that combine unique properties to fulfil modern experiment requirements without compromises. In this work, single crystals of Cs 2 MgCl 4 and Cs 3 MgCl 5 up to 12 mm in diameter are grown via the vertical Bridgman method. Scintillation properties are reported for the first time, and core valence luminescence is observed for both compounds. X-ray excited radioluminescence emission of Cs 2 MgCl 4 is centered at 295 nm, with a scintillation decay time of 2.25 ± 0.05 ns and relatively high core-valence light yield of 2,200 ± 110 ph/MeV. Cs 3 MgCl 5 has two main emission peaks centered at 242 nm and 302 nm, decay time of 1.46 ± 0.05 ns, and light yield of 1,340 ± 70 ph/MeV. The better coincidence time resolution (CTR) is obtained with Cs 2 MgCl 4 , which is measured to be 129 ± 4 ps FWHM. Density functional theory (DFT) calculations are also performed and provide supporting evidence that the observed scintillation originates from core valence luminescence. Furthermore, the combination of speed and brightness of these new scintillators could be useful for fast timing applications in which moderately dense materials are required.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Orbital-induced crossover of the Fulde-Ferrell-Larkin-Ovchinnikov phase into Abrikosov-like states.

The Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state can emerge in superconductors for which the orbital critical field exceeds the Pauli limit. Here, we present angular-resolved specific-heat data of the quasi-two-dimensional organic superconductor ??-(ET)2Cu(NCS )2 , with a focus on high fields in the regime of the FFLO transition. For an increasing out-of-plane tilt of the applied magnetic field, which leads to an increase of orbital contributions, we found that the nature of the superconducting transition changes from second to first order and that a further transition appears within the high-field superconducting phase. However, the superconducting state above the Pauli limit is stable for field tilt of several degrees. Since any finite perpendicular component of the magnetic field necessarily leads to quantization of the orbital motion, the resulting vortex lattice states compete with the modulated order parameter of the FFLO state leading to complex high-field superconducting phases. By solving the linearized self-consistency equation within weak-coupling BCS theory, we show that our results are clear experimental evidence of an orbital-induced transformation of the FFLO order parameter into Abrikosov-like states of higher Landau levels.

Kotte, Tommy↗
DOE OSTI2020

Fibers add flavor. Part II. 5d SCFTs, gauge theories, and dualities

In [1, 2] we proposed an approach based on graphs to characterize 5d superconformal field theories (SCFTs), which arise as compactifications of 6d $$ \mathcal{N} $$ N = (1 , 0) SCFTs. The graphs, so-called combined fiber diagrams (CFDs), are derived using the realization of 5d SCFTs via M-theory on a non-compact Calabi-Yau threefold with a canonical singularity. In this paper we complement this geometric approach by connecting the CFD of an SCFT to its weakly coupled gauge theory or quiver descriptions and demonstrate that the CFD as recovered from the gauge theory approach is consistent with that as determined by geometry. To each quiver description we also associate a graph, and the embedding of this graph into the CFD that is associated to an SCFT provides a systematic way to enumerate all possible consistent weakly coupled gauge theory descriptions of this SCFT. Furthermore, different embeddings of gauge theory graphs into a fixed CFD can give rise to new UV-dualities for which we provide evidence through an analysis of the prepotential, and which, for some examples, we substantiate by constructing the M-theory geometry in which the dual quiver descriptions are manifest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Searching for gauge theories with the conformal bootstrap

Infrared fixed points of gauge theories provide intriguing targets for the modern conformal bootstrap program. In this work we provide some preliminary evidence that a family of gauged fermionic CFTs saturate bootstrap bounds and can potentially be solved with the conformal bootstrap. We start by considering the bootstrap for SO( N ) vector 4-point functions in general dimension D . In the large N limit, upper bounds on the scaling dimensions of the lowest SO( N ) singlet and traceless symmetric scalars interpolate between two solutions at Δ = D/ 2 – 1 and Δ = D – 1 via generalized free field theory. In 3D the critical O ( N ) vector models are known to saturate the bootstrap bounds and correspond to the kinks approaching Δ = 1 / 2 at large N . We show that the bootstrap bounds also admit another infinite family of kinks \( {\mathcal{T}}_D \) , which at large N approach solutions containing free fermion bilinears at Δ = D – 1 from below. The kinks \( {\mathcal{T}}_D \) appear in general dimensions with a D -dependent critical N * below which the kink disappears. We also study relations between the bounds obtained from the bootstrap with SO( N ) vectors, SU( N ) fundamentals, and SU( N ) × SU( N ) bi-fundamentals. We provide a proof for the coincidence between bootstrap bounds with different global symmetries. We show evidence that the proper symmetries of the underlying theories of \( {\mathcal{T}}_D \) are subgroups of SO( N ), and we speculate that the kinks \( {\mathcal{T}}_D \) relate to the fixed points of gauge theories coupled to fermions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Multidisciplinary Constraints on the Thermal‐Chemical Boundary Between Earth's Core and Mantle

Abstract Heat flux from the core to the mantle provides driving energy for mantle convection thus powering plate tectonics, and contributes a significant fraction of the geothermal heat budget. Indirect estimates of core‐mantle boundary heat flow are typically based on petrological evidence of mantle temperature, interpretations of temperatures indicated by seismic travel times, experimental measurements of mineral melting points, physical mantle convection models, or physical core convection models. However, previous estimates have not consistently integrated these lines of evidence. In this work, an interdisciplinary analysis is applied to co‐constrain core‐mantle boundary heat flow and test the thermal boundary layer (TBL) theory. The concurrence of TBL models, energy balance to support geomagnetism, seismology, and review of petrologic evidence for historic mantle temperatures supports Q CMB ∼15 TW, with all except geomagnetism supporting as high as ∼20 TW. These values provide a tighter constraint on core heat flux relative to previous work. Our work describes the seismic properties consistent with a TBL, and supports a long‐lived basal mantle molten layer through much of Earth's history.

58 GEOSCIENCES↗
DOE OSTI2024

Multipartite entanglement in two-dimensional chiral topological liquids

The multipartite entanglement structure for the ground states of two-dimensional (2D) topological phases is an interesting albeit not well-understood question. Utilizing the bulk-boundary correspondence, the calculation of tripartite entanglement in 2D topological phases can be reduced to that of the vertex state, defined by the boundary conditions at the interfaces between spatial regions. In this paper, we use the conformal interface technique to calculate entanglement measures in the vertex state, which include area-law terms, corner contributions, and topological pieces, and a possible additional order-one contribution. Furthermore, this explains our previous observation of the Markov gap ℎ = $\frac{c}{3}$ ⁢ln⁡2 in the three-vertex state, and generalizes this result to the p-vertex state, general rational conformal field theories, and more choices of subsystems. Finally, we support our prediction by numerical evidence, finding precise agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Analytic continuation of the relativistic three-particle scattering amplitudes

We investigate the relativistic scattering of three identical scalar bosons interacting via pair-wise interactions. Extending techniques from the nonrelativistic three-body scattering theory, we provide a detailed and general prescription for solving and analytically continuing integral equations describing the three-body reactions. We use these techniques to study a system with zero angular momenta described by a single scattering length leading to a bound state in a two-body subchannel. We obtain bound-state-particle and three-particle amplitudes in the previously unexplored kinematical regime; in particular, for real energies below elastic thresholds and complex energies in the physical and unphysical Riemann sheets. We extract positions of three-particle bound-states that agree with previous finite-volume studies, providing further evidence for the consistency of the relativistic finite-volume three-body quantization conditions. We also determine previously unobserved virtual bound states in this theory. Lastly, we find numerical evidence of the breakdown of the two-body finite-volume formalism in the vicinity of the left-hand cuts and argue for the generalization of the existing formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Excitations of elementary fermions in gauge Higgs theories

Static quark-antiquark states in QCD, at finite quark separation, have a spectrum of metastable states corresponding to string-like excitations of the gauge field. In this article I suggest that there may also exist an excitation spectrum of heavy fermions in some gauge Higgs theories deep in the Higgs phase. In this situation there are no color electric flux tubes connecting quarks with antiquarks. There may, nonetheless, exist stable excitations of the bosonic fields surrounding an isolated fermion, below the particle production threshold. I present numerical evidence indicating the existence of such excitations in an SU(3) gauge Higgs theory, with the scalar field in the fundamental representation of the gauge group.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria

By combining experimental data with density functional theory-based ab initio molecular dynamics modeling, this work provides evidence that nonclassical electrostriction in isovalent Zr-doped ceria is due to the correlated anharmonic motion of dynamic elastic dipoles associated with multiple [ZrO 8 ]-local bonding units with a high Zr concentration (Zr 0.1 Ce 0.9 O 2 ). Introduction of 0.5 mol % trivalent or divalent codopants (Sc, Yb, La, or Ca) reduces the longitudinal electrostriction strain coefficient by more than a factor of 10, produces a 3-fold decrease in the relative dielectric permittivity, and increases the elastic modulus. Since these changes depend neither on the radius nor on the valency of the codopant, we conclude that the responsible species are charge-compensating oxygen vacancies (VO). For trivalent dopants (Do 0.005 Zr 0.1 Ce 0.895 O 1.9975 ), oxygen vacancies are present at a concentration ratio 1:40 with respect to Zr, giving, for random distribution, a characteristic interaction distance of ≤2.3 unit cells (1.2 nm). Oxygen vacancies participate in [ZrO 7 -V O ] local bonding units, disrupting the correlated dynamic displacements of the connected [ZrO 8 ]-local bonding units. Finally, such correlated motion of dynamic elastic dipoles may also explain the exponential increase in the longitudinal electrostriction strain coefficient with an increase in Zr concentration to <0.2 mole fraction and must be taken into account for further development of nonclassical electrostrictors based on Zr-doped ceria.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solution Structure and Scaling Laws of Cylindrical and Tapered Bottlebrush Polymers

Bottlebrush polymers are a unique class of macromolecular architectures with a plethora of potential industrial and pharmaceutical applications that critically depend on the bottlebrush shape and dimensions. Here, a systematic series of 12 cylindrical and 12 cone-shaped (tapered) bottlebrush polymers with poly(tert-butyl acrylate) (PtBA) or polystyrene (PS) side chains were synthesized using the sequential addition of macromonomers ring-opening metathesis polymerization (SAM-ROMP) grafting-through method. Small-angle neutron scattering (SANS) studies on dilute solutions of the two types of bottlebrush polymers provided noninvasive characterization of their structural dimensions and chain conformations. Simulated SANS traces, generated using coarse-grained molecular dynamics simulations, reproduced the distinctive features observed in the experimental SANS signals and provided necessary validation for data modeling. The combined analysis of experimental and simulated SANS signals yielded key structural and conformational parameters, including the bottlebrush radius, length, and Kuhn length as well as the excluded volume parameter and the correlation length of the polymer side chains. Importantly, the obtained structural parameters followed well-defined scaling laws as a function of the backbone and side chain degrees of polymerization, as predicted by mean field theories. In conclusion, these findings provide clear experimental and computational evidence of the interdependence of structural and conformational properties in an important class of polymer architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Kinetic and X-ray Absorption Spectroscopic Analysis of Catalytic Redox Cycles over Highly Uniform Polymetal Oxo Clusters

Metal–organic framework materials (MOFs) offer an opportunity for investigating catalytic properties of polymetal oxo clusters that are highly well defined and uniform in nature, in contrast to other classes of catalysts that may exhibit a propensity toward active site heterogeneity. We report herein a kinetic and X-ray absorption spectroscopy (XAS) analysis of the two-electron oxidation of CO over divalent metal sites in MIL-100(M = Fe, Cr) (MIL = Materials of Institut Lavoisier) materials carrying μ 3 -oxo bridged trimers, and connect observations about the kinetic relevance of redox steps to density functional theory (DFT) predictions published previously. The high degree of uniformity evident from in situ titration measurements leads to a congruence in mechanistic inferences made from steady-state catalytic, transient stoichiometric, isotopic exchange, and isotopic tracer data that all point to a sequential mechanism comprised of separate oxidation and reduction half-cycle steps conjoined by an active oxygen intermediate. In situ XAS data reinforce mechanistic conclusions derived from kinetic analysis, and suggest that the active oxygen intermediate may be more appropriately characterized as an iron-oxyl (Fe 3+ –O – ) rather than an iron-oxo (Fe 4+ =O 2– ) species. The Cr analogue of MIL-100 exhibits contrasting rate features that can be rationalized using an identical sequence of steps as MIL-100(Fe), but with a highly dissimilar set of kinetic parameters that can also be validated using transient stoichiometric experiments. The larger coverages of active oxygen intermediates on MIL-100(Cr) are consistent with predictions from prior DFT studies that suggest more stable and less reactive active oxygen species for metals with lower d-electron counts, and point to metal identity as a lever for precisely controlling the kinetic relevance of oxidation and reduction half-cycles in catalytic redox sequences over polymetal oxo clusters. Importantly, the results presented point to the utility of developing broadly applicable structure–catalytic property relationships over MOF nodes specifically, and highly uniform catalysts more generally.

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

Cross-scale dynamics and the evolutionary emergence of infectious diseases

When emerging pathogens encounter new host species for which they are poorly adapted, they must evolve to escape extinction. Pathogens experience selection on traits at multiple scales, including replication rates within host individuals and transmissibility between hosts. We analyze a stochastic model linking pathogen growth and competition within individuals to transmission between individuals. Our analysis reveals a new factor, the cross-scale reproductive number of a mutant virion, that quantifies how quickly mutant strains increase in frequency when they initially appear in the infected host population. This cross-scale reproductive number combines with viral mutation rates, single-strain reproductive numbers, and transmission bottleneck width to determine the likelihood of evolutionary emergence, and whether evolution occurs swiftly or gradually within chains of transmission. We find that wider transmission bottlenecks facilitate emergence of pathogens with short-term infections, but hinder emergence of pathogens exhibiting cross-scale selective conflict and long-term infections. Furthermore, our results provide a framework to advance the integration of laboratory, clinical, and field data in the context of evolutionary theory, laying the foundation for a new generation of evidence-based risk assessment of emergence threats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Magnetotransport and electronic structure of the antiferromagnetic semimetal YbAs

A number of rare-earth monopnictides have topologically nontrivial band structures together with magnetism and strong electronic correlations. In order to examine whether the antiferromagnetic (AFM) semimetal YbAs (TN=0.5 K) exhibits such a scenario, we have grown high-quality single crystals using a flux method, and characterized the magnetic properties and electronic structure using specific heat, magnetotransport, and angle-resolved photoemission spectroscopy (ARPES) measurements, together with density functional theory (DFT) calculations. Both ARPES and DFT calculations find no evidence for band inversions in YbAs, indicating a topologically trivial electronic structure. From low-temperature magnetotransport measurements, we map the field-temperature phase diagram, where we find the presence of a field stabilized phase distinct from the AFM phase at low temperatures. Additionally, an extremely large magnetoresistance (XMR) for both YbAs and the nonmagnetic counterpart LuAs is also observed, which can consistently be accounted for by the presence of electron-hole compensation. Moreover, an angle-dependent study of the Shubnikov-de Haas effect oscillations reveals very similar Fermi surfaces between YbAs and LuAs, with light effective masses down to at least 0.5 K, indicating that the Yb-4f electrons are well localized, and do not contribute to the Fermi surface. However, the influence of the localized Yb-4f electrons on the magnetotransport of YbAs can be discerned from the distinct temperature dependence of the XMR compared to that of LuAs, which we attribute to the influence of short-ranged spin correlations that appear well above TN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗