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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Air- and Self-Broadened Half Widths, Pressure-Induced Shifts, and Line Mixing in the Nu(sub 2) Band of (12)CH4

Lorentz self- and air-broadened half width and pressure-induced shift coefficients and their dependences on temperature have been measured from laboratory absorption spectra for nearly 130 transitions in the nu(sub 2) band of (12)CH4. In addition line mixing coefficients (using the relaxation matrix element formalism) for both self- and airbroadening were experimentally determined for the first time for a small number of transitions in this band. Accurate line positions and absolute line intensities were also determined. These parameters were obtained by analyzing high-resolution (approx. 0.003 to 0.01 per cm) laboratory spectra of high-purity natural CH4 and air-broadened CH4 recorded at temperatures between 226 and 297 K using the McMath-Pierce Fourier transform spectrometer (FTS) located at the National Solar Observatory on Kitt Peak, Arizona. A multispectrum nonlinear least squares technique was used to fit short (5-15 per cm) spectral intervals in 24-29 spectra simultaneously. Parameters were determined for nu(sub 2) transitions up to J" = 16. The variations of the measured broadening and shift parameters with the rotational quantum number index and tetrahedral symmetry species are examined. The present results are also compared with previous measurements available in the literature.

Smith, M. A. H.↗
DOE OSTI2022

Simulations for x-ray imaging of wave-packet dynamics

Previous work on imaging wave-packet dynamics with x-ray scattering revealed that the scattering patterns deviate substantially from the notion of instantaneous momentum density of the wave packet. Here we show that scattering patterns can provide clear insights into the electron wave-packet dynamics if the final state of the scattered electron and the scattered photon momentum are determined simultaneously. The scattering probability is shown to be proportional to the modulus square of the Fourier transform of the instantaneous electronic spatial wave function weighted by the final state of the electron. Several cases for the choice of final state of the electron are explored. First, the case where the final state can be measured up to a given principal quantum number n and orbital angular momentum l are presented. Next, the case where the final states can only be determined up to a given energy is discussed. Lastly, the case of an initial wave packet consisting of a large amount of a known stationary state and a small amount of an unknown stationary state is examined. The scattering profile is used to determine the properties of the unknown state in the wave packet.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

D-branes and orbit average

We study correlation functions of D-branes and a supergravity mode in AdS, which are dual to structure constants of two sub-determinant operators with large charge and a BPS single-trace operator. Our approach is inspired by the large charge expansion of CFT and resolves puzzles and confusions in the literature on the holographic computation of correlation functions of heavy operators. In particular, we point out two important effects which are often missed in the literature; the first one is an average over classical configurations of the heavy state, which physically amounts to projecting the state to an eigenstate of quantum numbers. The second one is the contribution from wave functions of the heavy state. To demonstrate the power of the method, we first analyze the three-point functions in N=4 super Yang-Mills and reproduce the results in field theory from holography, including the cases for which the previous holographic computation gives incorrect answers. We then apply it to ABJM theory and make solid predictions at strong coupling. Finally we comment on possible applications to states dual to black holes and fuzzballs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Differential two-particle number and momentum correlations with the AMPT, UrQMD, and EPOS models in Pb-Pb collisions at s N N = 2.76 TeV

We report studies of charge-independent and charge-dependent two-particle differential number correlation functions, R 2 (Δη,Δφ), and transverse momentum correlation functions, P 2 (Δη,Δφ), of charged particles produced in Pb–Pb collisions at the LHC center-of-mass energy √sNN= 2.76 TeV with the UrQMD, AMPT, and EPOS models. Model calculations for R2 and P2 correlation functions are presented for inclusive charged hadrons (h ± ) in selected transverse momentum ranges and with full azimuthal coverage in the pseudorapidity range |η|<1.0. We compare these calculations for the strength, shape, and particularly the width of the correlation functions with recent measurements of these observables by the ALICE collaboration. Our analysis indicates that comparative studies of R 2 and P 2 correlation functions provide valuable insight towards the understanding of particle production in Pb–Pb collisions. We find, in particular, that these models produce quantitatively different magnitudes and shapes for these correlation functions and none reproduce the results reported by the ALICE collaboration. Accounting for quantum number conservation in models, particularly charge conservation, is mandatory to reproduce the detailed measurements of number and transverse momentum correlation functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

On the use of stereodynamical effects to control cold chemical reactions: The H + D 2 ↔ D + HD case study

Here, quantum calculations are reported for the stereodynamic control of the H + D 2 ↔ D + HD chemical reaction in the energy range of 1–50 K. Stereodynamic control is achieved by a formalism similar to that reported by Perreault et al. [Nat. Chem. 10, 561 (2018)] in recent experimental works in which the alignment of the molecular bond axis relative to the incident relative velocity is controlled by selective preparations of the molecule in a specific or superposition of magnetic projection quantum numbers of the initial molecular rotational level. The approach presented here generalizes the experimental scheme of Perreault et al. and offers additional degree of control through various experimental preparations of the molecular alignment angle. Illustrative results presented for the H + D 2 and D + HD reactions show significant control with the possibility of turning the reaction completely on or off with the appropriate stereodynamic preparation of the molecular state. Various scenarios for maximizing and minimizing the reaction outcomes are identified with the selective preparation of molecular rotational states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Berry Curvature and Spin-One Color Superconductivity

Here, we explore the interplay between Berry curvature and topological properties in single-flavor color superconductors, where quarks form spin-one Cooper pairs. By deriving a new relation, we connect the topological nodal structure of the gap function in momentum space to the (non-Abelian) Berry flux associated with paired quarks. This generalizes the early work by Li and Haldane [Phys. Rev. Lett. 120, 067003 (2018)] to systems with additional internal quantum numbers, such as color. In the ultrarelativistic limit, we uncover rich topological structures driven by the interplay of spin, chirality, and color. Specifically, we identify chirality-induced topological nodes in the transverse (opposite chirality pairing) polar and 𝐴 phases. In contrast, the color-spin-locking phase lacks these nodes due to a nontrivial color Berry flux, which in turn induces gapless excitations with total Berry monopole charges of ±3/2—differing from conventional Weyl fermions. Our findings can be potentially extended to other fermionic systems carrying additional internal degrees of freedom.

Berry curvature↗
DOE OSTI2022

Correlated Hofstadter spectrum and flavour phase diagram in magic-angle twisted bilayer graphene

In magic-angle twisted bilayer graphene, the moiré superlattice potential gives rise to narrow electronic bands that support a multitude of many-body quantum phases. Further richness arises in the presence of a perpendicular magnetic field, where the interplay between moiré and magnetic length scales leads to fractal Hofstadter subbands. In this strongly correlated Hofstadter platform, multiple experiments have identified gapped topological and correlated states, but little is known about the phase transitions between them in the intervening compressible regimes. Here we simultaneously unveil sequences of broken-symmetry Chern insulators and resolve sharp phase transitions between competing states with different topological quantum numbers and different occupations of the spin-valley flavour. Our measurements determine the energy spectrum of interacting Hofstadter subbands in magic-angle twisted bilayer graphene and map out the phase diagram of flavour occupancy. In addition, we observe full lifting of the degeneracy of the zeroth Landau levels together with level crossings, indicating moiré valley splitting. We propose a unified flavour polarization mechanism to understand the intricate interplay of topology, interactions and symmetry breaking as a function of density and applied magnetic field in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Truncation effects in the charge representation of the O(2) model

The O(2) model in Euclidean space-time is the zero-gauge-coupling limit of the compact scalar quantum electrodynamics. In this work, we obtain a dual representation of it called the charge representation. We study the quantum phase transition in the charge representation with a truncation to “spin $\textit{S}$," where the quantum numbers have an absolute value less than or equal to $\textit{S}$. The charge representation preserves the gapless-to-gapped phase transition even for the smallest spin truncation $\textit{S}$ = 1. The phase transition for $\textit{S}$ = 1 is an infinite-order Gaussian transition with the same critical exponents $\textit{δ}$ and $\textit{η}$ as the Berezinskii-Kosterlitz-Thouless (BKT) transition, while there are true BKT transitions for $\textit{S}$ ≥ 2 . The essential singularity in the correlation length for $\textit{S}$ = 1 is different from that for $\textit{S}$ ≥ 2 . The exponential convergence of the phase-transition point is studied in both Lagrangian and Hamiltonian formulations. We discuss the effects of replacing the truncated $\hat{U}^±$ = exp ($± i\hat{θ}$) operators by the spin ladder operators $\hat{S}^±$ in the Hamiltonian. The marginal operators vanish at the Gaussian transition point for $\textit{S}$ = 1, which allows us to extract the $\textit{η}$ exponent with high accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Definition of fragmentation functions and the violation of sum rules

We point out a problem with the formulation and derivations of sum rules for quark fragmentation functions that impacts their validity in QCD, but which potentially points toward an improved understanding of final states in inclusive hard processes. Fragmentation functions give the distribution of final-state hadrons arising from a parton exiting a hard scattering, and the sum rules for momentum, electric charge, etc. express conservation of these quantities. The problem arises from a mismatch between the quark quantum numbers of the initial quark and the fact that all observed final-state hadrons are confined bound states with color zero. We point that, in a confining theory like QCD, the Wilson line in the operator definition of a fragmentation function entails that the final state in a fragmentation function includes a bound state in the external field generated by the Wilson line. We justify this with the aid of general features of string hadronization. The anomalous bound states are restricted to fractional momentum z = 0 . They tend to invalidate sum rules like the one for charge conservation when applied to the fragmentation functions inferred from experimental data but not the momentum sum rule. We propose to exploit our ideas in future studies as a way to relate the fragmentation functions extracted from inclusive cross sections to more detailed nonperturbative descriptions of final state hadronization. We also describe scenarios wherein the traditional sum rules might remain approximately valid with a reasonably high degree of accuracy. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?

Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may lead to physically unreasonable potential energy surfaces. On the other hand, lifting these constraints leads to the so-called broken symmetry solutions that usually provide better energetics, at the cost of losing information about good quantum numbers that describe the state of the system. This behavior has previously been extensively studied in the context of bond dissociation. Here, this paper studies the behavior of different classes of HF spin polarized solutions (restricted, unrestricted, and generalized) in the context of ionization by strong static electric fields. We find that, for simple two electron systems, unrestricted Hartree-Fock (UHF) is able to provide a qualitatively good description of states involved during the ionization process (neutral, singly ionized, and doubly ionized states), whereas RHF fails to describe the singly ionized state. For more complex systems, even though UHF is able to capture some of the expected characteristics of the ionized states, it is constrained to a single M s (diabatic) manifold in the energy surface as a function of field intensity. In this case, a better qualitative picture can be painted by using generalized Hartree-Fock as it is able to explore different spin manifolds and follow the lowest solution due to lack of collinearity constraints on the spin quantization axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Highly excited electron cyclotron for QCD axion and dark-photon detection

We propose using highly excited cyclotron states of a trapped electron to detect meV axion and dark-photon dark matter, marking a significant improvement over our previous proposal and demonstration [One-electron quantum cyclotron as a milli-ev dark-photon detector, .]. When the axion mass matches the cyclotron frequency ω c , the cyclotron state is resonantly excited, with a transition probability proportional to its initial quantum number, n c . The sensitivity is enhanced by taking n c ∼ 10 6 ( 0.1 meV ω c ) 2 . By optimizing key experimental parameters, we minimize the required averaging time for cyclotron detection to t ave ∼ 10 − 6 s, permitting detection of such a highly excited state before its decay. An open–end-cap trap design enables the external photon signal to be directed into the trap, rendering our background-free detector compatible with large focusing cavities, such as the BREAD proposal, while capitalizing on their strong magnetic fields. Furthermore, the axion conversion rate can be coherently enhanced by incorporating layers of dielectrics with alternating refractive indices within the cavity. Collectively, these optimizations enable us to probe the QCD axion parameter space from 0.1 to 2.3 meV (25–560 GHz), covering a substantial portion of the predicted postinflationary QCD axion mass range. This sensitivity corresponds to probing the kinetic mixing parameter of the dark photon down to ε ≈ 2 × 10 − 16 . Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) based on the ensemble normal ordering of Mukherjee and Kutzelnigg (1997). This ensemble averages over all microstates of a given total spin quantum number, and therefore, it is invariant with respect to SU(2) transformations. As such, all equations may be reformulated in terms of spin-free quantities and they closely resemble those of spin-adapted closed-shell coupled cluster (CC) theory. The current implementation is used to assess the accuracy of various truncated MR-DSRG methods (perturbation theory up to third order and iterative methods with single and double excitations) in computing the constants of 33 first-row diatomic molecules. The accuracy trends for these first-row diatomics are consistent with our previous benchmark on a small subset of closed-shell diatomic molecules. We then present the first MR-DSRG application on transition-metal complexes by computing the spin splittings of the [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ molecules. A focal point analysis (FPA) shows that third-order perturbative corrections are essential to achieve reasonably converged energetics. The FPA based on the linearized MR-DSRG theory with one- and two-body operators and up to a quintuple- ζ basis set predicts the spin splittings of [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ to be –35.7 and –17.1 kcal mol –1 , respectively, showing good agreement with the results of local CC theory with singles, doubles, and perturbative triples.

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

Magnetic field effects in an octupolar quantum spin liquid candidate

Quantum spin liquid (QSL) is a disordered state of quantum-mechanically entangled spins commonly arising from frustrated magnetic dipolar interactions. However, QSL in some pyrochlore magnets can also come from frustrated magnetic octupolar interactions. Although the key signature for both dipolar and octupolar interaction-driven QSL is the presence of a spin excitation continuum (spinons) arising from the spin quantum number fractionalization, an external magnetic field-induced ferromagnetic order will transform the spinons into conventional spin waves in a dipolar QSL. By contrast, in an octupole QSL, the spin waves carry octupole moments that do not couple, in the leading order, to an external magnetic field or to neutron moments but will contribute to the field dependence of the heat capacity. Here, in this study, we use neutron scattering to show that the application of a large external magnetic field to Ce 2 Zr 2 O 7 , an octupolar QSL candidate, induces an Anderson-Higgs transition by condensing the spinons into a static ferromagnetic ordered state with octupolar spin waves invisible to neutrons but contributing to the heat capacity. Our theoretical calculations also provide a microscopic, qualitative understanding for the presence of octupole scattering at large wave vectors in Ce 2 Sn 2 O 7 pyrochlore, and its absence in Ce 2 Zr 2 O 7 . Therefore, our results identify Ce 2 Zr 2 O 7 as a strong candidate for an octupolar U(1) QSL, establishing that frustrated magnetic octupolar interactions are responsible for QSL properties in Ce-based pyrochlore magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

50 Years of quantum chromodynamics

Quantum Chromodynamics, the theory of quarks and gluons, whose interactions can be described by a local SU(3) gauge symmetry with charges called “color quantum numbers”, is reviewed; the goal of this review is to provide advanced Ph.D. students a comprehensive handbook, helpful for their research. When QCD was “discovered” 50 years ago, the idea that quarks could exist, but not be observed, left most physicists unconvinced. Then, with the discovery of charmonium in 1974 and the explanation of its excited states using the Cornell potential, consisting of the sum of a Coulomb-like attraction and a long range linear confining potential, the theory was suddenly widely accepted. This paradigm shift is now referred to as the November revolution. It had been anticipated by the observation of scaling in deep inelastic scattering, and was followed by the discovery of gluons in three-jet events.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Probing transverse momentum dependent structures with azimuthal dependence of energy correlators

We study the azimuthal angle dependence of the energy-energy correlators $\langle \mathcal{E}\left({\widehat{n}}_{1}\right)\mathcal{E}\left({\widehat{n}}_{2}\right)\rangle $ in the back-to-back region for e + e - annihilation and deep inelastic scattering (DIS) processes with general polarization of the proton beam. We demonstrate that the polarization information of the beam and the underlying partons from the hard scattering is propagated into the azimuthal angle dependence of the energy-energy correlators. In the process, we define the Collins-type EEC jet functions and introduce a new EEC observable using the lab-frame angles in the DIS process. Furthermore, we extend our formalism to explore the two-point energy correlation between hadrons with different quantum numbers ${\mathbb{S}}_{i}$ in the back-to-back limit $\langle {\mathcal{E}}_{{\mathbb{S}}_{1}}\left({\widehat{n}}_{1}\right){\mathcal{E}}_{{\mathbb{S}}_{2}}\left({\widehat{n}}_{2}\right)\rangle $. We find that in the Operator Product Expansion (OPE) region the nonperturbative information is entirely encapsulated by a single number. Using our formalism, we present several phenomenological studies that showcase how energy correlators can be used to probe transverse momentum dependent structures.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Generalizing the relativistic quantization condition to include all three-pion isospin channels

We present a generalization of the relativistic, finite-volume, three-particle quantization condition for non-identical pions in isosymmetric QCD. The resulting formalism allows one to use discrete finite-volume energies, determined using lattice QCD, to constrain scattering amplitudes for all possible values of two- and three-pion isospin. As for the case of identical pions considered previously, the result splits into two steps: the first defines a non-perturbative function with roots equal to the allowed energies, E n (L), in a given cubic volume with side-length L. This function depends on an intermediate three-body quantity, denoted K d f , 3 , which can thus be constrained from lattice QCD in- put. The second step is a set of integral equations relating K d f , 3 to the physical scattering amplitude, M 3 . Both of the key relations, En(L) ↔ K d f , 3 and K d f , 3 &#x2194;<!-- ↔ --> M 3 , are shown to be block-diagonal in the basis of definite three-pion isospin, Iπππ , so that one in fact recovers four independent relations, corresponding to Iπππ = 0, 1, 2, 3. We also provide the generalized threshold expansion of K d f , 3 for all channels, as well as parameterizations for all three-pion resonances present for Iπππ = 0 and Iπππ = 1. As an example of the utility of the generalized formalism, we present a toy implementation of the quantization condition for Iπππ = 0, focusing on the quantum numbers of the ω and h 1 resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Remarks on geometric engineering, symmetry TFTs and anomalies

Abstract Geometric engineering is a collection of tools developed to establish dictionaries between local singularities in string theory and (supersymmetric) quantum fields. Extended operators and defects, as well as their higher quantum numbers captured by topological symmetries, can be encoded within geometric engineering dictionaries. In this paper we revisit and clarify aspects of these techniques, with special emphasis on ’t Hooft anomalies, interpreted from the SymTFT perspective as obstructions to the existence of Neumann boundary conditions. These obstructions to gauging higher symmetries are captured via higher link correlators for the SymTFT on spheres. In this work, we give the geometric engineering counterpart of this construction in terms of higher links of topological membranes. We provide a consistency check in the context of 5D SCFTs with anomalous 1-form symmetries, where we give two independent derivations of the anomaly in terms of higher links, one purely field theoretical and the other purely geometrical. Along the way, we also recover the construction of non-invertible duality defects in 4D$$ \mathcal{N} $$ N = 4 SYM from a geometric engineering perspective.

Physics↗
DOE OSTI2025

Measurement of correlations among net-charge, net-proton, and net-kaon multiplicity distributions in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Correlations among conserved quantum numbers, such as the net-electric charge, the net-baryon, and the net-strangeness in heavy-ion collisions, are crucial for exploring the QCD phase diagram. In this paper, these correlations are investigated using net-proton number (as a proxy for the net-baryon), net-kaon number (for the net-strangeness), and net-charged particle number in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector. The observed correlations deviate from the Poissonian baseline, with a more pronounced deviation at LHC energies than at RHIC. Theoretical calculations of the Thermal-FIST hadron resonance gas model, HIJING, and EPOS LHC event generators are compared with experimental results, where a significant impact of resonance decays is observed. Thermal-FIST calculations under the grand canonical and canonical ensembles highlight significant differences, underscoring the role of local charge conservation in explaining the data. Recent lattice QCD studies have demonstrated that the magnetic field generated by spectator protons in heavy-ion collisions affects susceptibility ratios, in particular those related to the net-electric charge and the net-baryon numbers. The experimental findings are in qualitative agreement with the expectations of lattice QCD.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗