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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Exploring the Role of the Central Carbide of the Nitrogenase Active-Site FeMo-cofactor through Targeted 13 C Labeling and ENDOR Spectroscopy

Mo-dependent nitrogenase is a major contributor to global biological N 2 reduction, which sustains life on Earth. Its multi-metallic active-site FeMo-cofactor (Fe 7 MoS 9 C-homocitrate) contains a carbide (C 4– ) centered within a trigonal prismatic CFe 6 core resembling the structural motif of the iron carbide, cementite. The role of the carbide in FeMo-cofactor binding and activation of substrates and inhibitors is unknown. Here, to explore this role, the carbide has been in effect selectively enriched with 13 C, which enables its detailed examination by ENDOR/ESEEM spectroscopies. 13 C-carbide ENDOR of the S = 3/2 resting state (E 0 ) is remarkable, with an extremely small isotropic hyperfine coupling constant, C a = +0.86 MHz. Turnover under high CO partial pressure generates the S = 1/2 hi-CO state, with two CO molecules bound to FeMo-cofactor. This conversion surprisingly leaves the small magnitude of the 13 C carbide isotropic hyperfine-coupling constant essentially unchanged, C a = –1.30 MHz. This indicates that both the E 0 and hi-CO states exhibit an exchange-coupling scheme with nearly cancelling contributions to C a from three spin-up and three spin-down carbide-bound Fe ions. In contrast, the anisotropichyperfine coupling constant undergoes a symmetry change upon conversion of E 0 to hi-CO that may be associated with bonding and coordination changes at Fe ions. In combination with the negligible difference between CFe 6 core structures of E 0 and hi-CO, these results suggest that in CO-inhibited hi-CO the dominant role of the FeMo-cofactor carbide is to maintain the core structure, rather than to facilitate inhibitor binding through changes in Fe-carbide covalency or tretching/breaking of carbide–Fe bonds.

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

On the connection between perturbation theory and new semiclassical expansion in quantum mechanics

Here, it is shown that for the one-dimensional anharmonic oscillator with potential V(x) = ax 2 + bgx 3 + ... = $\frac{1}{g^2}$ $\hat{V}$ (gx), as well as for the radial oscillator V(r) = $\frac{1}{g^2}$ $\hat{V}$ (gr) and for the perturbed Coulomb problem V(r) = $\frac{a}{r}$ + βgr + ... = g $\tilde{V}$ (gr), the Perturbation Theory in powers of the coupling constant g (weak coupling regime) and the semiclassical expansion in powers of $\hbar$ 1/2 for the energies coincide. This is related to the fact that the dynamics developed in two spaces: x (r)-space and gx (gr)-space, lead to the same energy spectra. The equations which govern dynamics in these two spaces, the Riccati-Bloch equation and the Generalized Bloch equation, respectively, are presented. It is shown that the perturbation theory for the logarithmic derivative of the wavefunction in - space leads to (true) semiclassical expansion in powers of $\hbar$ 1/2 ; for the one-dimensional case this corresponds to the flucton calculus for the density matrix in the path integral formalism in Euclidean (imaginary) time proposed by one of the authors. Matching the perturbation theory in powers of g and the semiclassical expansion in powers of $\hbar$ 1/2 for the wavefunction leads to a highly accurate local approximation in the entire coordinate space, its expectation value for the Hamiltonian provides a prescription for the summation of the perturbative (trans)-series.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

BICEP/ K e c k XIV: Improved constraints on axionlike polarization oscillations in the cosmic microwave background

We present an improved search for axionlike polarization oscillations in the cosmic microwave background (CMB) with observations from the Keck Array . An all-sky, temporally sinusoidal rotation of CMB polarization, equivalent to a time-variable cosmic birefringence, is an observable manifestation of a local axion field and potentially allows a CMB polarimeter to detect axionlike dark matter directly. We describe improvements to the method presented in previous work, and we demonstrate the updated method with an expanded dataset consisting of the 2012–2015 observing seasons. We set limits on the axion-photon coupling constant for mass m in the range 10 - 23 – 10 - 18 eV , which corresponds to oscillation periods on the order of hours to years. Our results are consistent with the background model. For periods between 1 and 30 d ( 1.6 × 10 - 21 ≤ m ≤ 4.8 × 10 - 20 eV ), the 95%-confidence upper limits on rotation amplitude are approximately constant with a median of 0.27°, which constrains the axion-photon coupling constant to g φ γ < ( 4.5 × 10 - 12 GeV - 1 ) m / ( 10 - 21 eV ) , if axionlike particles constitute all of the dark matter. More than half of the collected BICEP dataset has yet to be analyzed, and several current and future CMB polarimetry experiments can apply the methods presented here to achieve comparable or superior constraints. In the coming years, oscillation measurements can achieve the sensitivity to rule out unexplored regions of the axion parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Search for an axion-like particle with forward proton scattering in association with photon pairs at ATLAS

A search for forward proton scattering in association with light-by-light scattering mediated by an axion-like particle is presented, using the ATLAS Forward Proton spectrometer to detect scattered protons and the central ATLAS detector to detect pairs of outgoing photons. Proton-proton collision data recorded in 2017 at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV were analysed, corresponding to an integrated luminosity of 14.6 fb –1 . A total of 441 candidate events were selected. A search was made for a narrow resonance in the diphoton mass distribution, corresponding to an axion-like particle (ALP) with mass in the range 150–1600 GeV. No excess is observed above a smooth background. Upper limits on the production cross section of a narrow resonance are set as a function of the mass, and are interpreted as upper limits on the ALP production coupling constant, assuming 100% decay branching ratio into a photon pair. The inferred upper limit on the coupling constant is in the range 0.04–0.09 TeV –1 at 95% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A precision test of averaging in AdS/CFT

We reconsider the role of wormholes in the AdS/CFT correspondence. We focus on Euclidean wormholes that connect two asymptotically AdS or hyperbolic regions with $\mathbb{S}$ 1 × $\mathbb{S}$ d-1 boundary. There is no solution to Einstein’s equations of this sort, as the wormholes possess a modulus that runs to infinity. To find on-shell wormholes we must stabilize this modulus, which we can do by fixing the total energy on the two boundaries. Such a wormhole gives the saddle point approximation to a non-standard problem in quantum gravity, where we fix two asymptotic boundaries and constrain the common energy. Crucially the dual quantity does not factorize even when the bulk is dual to a single CFT, on account of the fixed energy constraint. From this quantity we extract a smeared version of the microcanonical spectral form factor. For a chaotic theory this quantity is self-averaging, i.e. well-approximated by averaging over energy windows, or over coupling constants. We go on to give a precision test involving the microcanonical spectral form factor where the two replicas have slightly different coupling constants. In chaotic theories this form factor is known to smoothly decay at a rate universally predicted in terms of one replica physics, provided that there is an average either over a window or over couplings. We compute the expected decay rate for holographic theories, and the form factor from a wormhole, and the two exactly agree for a wide range of two-derivative effective field theories in AdS. This gives a precision test of averaging in AdS/CFT. Our results interpret a number of confusing facts about wormholes and factorization in AdS and suggest that we should regard gravitational effective field theory as a mesoscopic description, analogous to semiclassical mesoscopic descriptions of quantum chaotic systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Spin–phonon interactions and magnetoelectric coupling in Co 4 B 2 O 9 ( B = Nb, Ta)

In order to explore the consequences of spin–orbit coupling on spin–phonon interactions in a set of chemically similar mixed metal oxides, we measured the infrared vibrational properties of Co 4 B 2 O 9 (B = Nb, Ta) as a function of temperature and compared our findings with lattice dynamics calculations and several different models of spin–phonon coupling. Frequency vs temperature trends for the Co 2+ shearing mode near 150 cm –1 reveal significant shifts across the magnetic ordering temperature that are especially large in relative terms. Bringing these results together and accounting for noncollinearity, we obtain spin–phonon coupling constants of –3.4 and –4.3 cm –1 for Co 4 Nb 2 O 9 and the Ta analog, respectively. Analysis reveals that these coupling constants are derived from interlayer (rather than intralayer) exchange interactions and that the interlayer interactions contain competing antiferromagnetic and ferromagnetic contributions. At the same time, beyond-Heisenberg terms are minimized due to fortuitous symmetry considerations, different from most other 4d- and 5d-containing oxides. Comparison with other contemporary oxides shows that spin–phonon coupling in this family of materials is among the strongest ever reported, suggesting an origin for magnetoelectric coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Cosmological implications of photon-flux upper limits at ultrahigh energies in scenarios of Planckian-interacting massive particles for dark matter

Here using the data of the Pierre Auger Observatory, we report on a search for signatures that would be suggestive of super-heavy particles decaying in the Galactic halo. From the lack of signal, we present upper limits for different energy thresholds above ≳10 8 GeV on the secondary by-product fluxes expected from the decay of the particles. Assuming that the energy density of these super-heavy particles matches that of dark matter observed today, we translate the upper bounds on the particle fluxes into tight constraints on the couplings governing the decay process as a function of the particle mass. Instantons, which are nonperturbative solutions to Yang-Mills equations, can give rise to decay channels otherwise forbidden and transform stable particles into metastable ones. Assuming such instanton-induced decay processes, we derive a bound on the reduced coupling constant of gauge interactions in the dark sector: α X ≲ 0.09, for 10 9 ≲ M X /GeV < 10 19 . Conversely, we obtain that, for instance, a reduced coupling constant α X = 0.09 excludes masses M X ≳ 3 x 10 13 GeV . In the context of dark matter production from gravitational interactions alone during the reheating epoch, we derive constraints on the parameter space that involves, in addition to M X and α X , the Hubble rate at the end of inflation, the reheating efficiency, and the nonminimal coupling of the Higgs with curvature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Limits to Gauge Coupling in the Dark Sector Set by the Nonobservation of Instanton-Induced Decay of Super-Heavy Dark Matter in the Pierre Auger Observatory Data

Instantons, which are nonperturbative solutions to Yang-Mills equations, provide a signal for the occurrence of quantum tunneling between distinct classes of vacua. They can give rise to decays of particles otherwise forbidden. Using data collected at the Pierre Auger Observatory, we search for signatures of such instanton-induced processes that would be suggestive of super-heavy particles decaying in the Galactic halo. These particles could have been produced during the post-inflationary epoch and match the relic abundance of dark matter inferred today. The nonobservation of the signatures searched for allows us to derive a bound on the reduced coupling constant of gauge interactions in the dark sector: α X ≲ 0.09, for 10 9 ≲ M X /GeV < 10 19 . Conversely, we obtain that, for instance, a reduced coupling constant α X = 0.09 excludes masses M X ≳ 3 x 10 13 GeV. In the context of dark matter production from gravitational interactions alone, we illustrate how these bounds are complementary to those obtained on the Hubble rate at the end of inflation from the nonobservation of tensor modes in the cosmological microwave background.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Quantum phase transitions and band mixing in 135 Ba

Quantum phase transitions and band-mixing phenomena are considered within the framework of a two-state boson–fermion model for the odd-mass 135 Ba nucleus. Here, the purpose of the study is to further explore the nature of the interplay between these modalities within the framework of an even–even boson core described by an IBM Hamiltonian coupled to a j = 3/2 fermion as a function of the strength of the coupling constant that links the boson and fermion pictures. The results show that excitation energies and the known E2 strengths of 135 Ba are sensitive to the strength of the coupling constant, with a best fit to known experimental results yielding results that lie close to those of the recently proposed E(5/4) model.

135Ba↗
DOE OSTI2024

Large Rashba spin splittings in bulk and monolayer of BiAs

There is great interest in developing new materials with Rashba split bands near the Fermi level for spintronics. Here, using first-principles calculations, we predict BiAs as a semiconductor with large Rashba splitting in bulk and monolayer forms. Bulk BiAs has a layered crystal structure with two atoms in a rhombohedral primitive cell, derived from the structure of the parent Bi and As elemental phases. It is a narrow band gap semiconductor, and it shows a combination of Rashba and Dresselhaus spin splitting with a characteristic spin texture around the L point in the Brillouin zone of the hexagonal conventional unit cell. It has sizable Rashba energies and Rashba coupling constants in the valence and conduction bands at the band edges. The 2D monolayer of BiAs has a much larger band gap at Γ, with a circular spin texture characteristic of a pure Rashba effect. The Rashba energy and Rashba coupling constant of monolayer BiAs are large compared to other known 2D materials and rapidly increase under biaxial tensile strain.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Large-𝑁 SU(4) Schwinger boson theory for coupled-dimer antiferromagnets

Here, we develop a systematic large-𝑁 expansion based on the Schwinger boson representation of SU(4) coherent states of dimers for the paradigmatic spin-1/2 bilayer square lattice Heisenberg antiferromagnet. This system exhibits a quantum phase transition between a quantum paramagnetic state and a Néel order state, driven by the coupling constant 𝑔 = 𝐽′/𝐽, which is defined as the ratio between the interdimer 𝐽′ and intradimer 𝐽 exchange interactions. We demonstrate that this approach accurately describes static and dynamic properties on both sides of the quantum phase transition. The critical coupling constant 𝑔 𝑐 ≈ 0.42 and the dynamic spin structure factor reproduce quantum Monte Carlo results with high precision. Notably, the 1/𝑁 corrections reveal the longitudinal mode of the magnetically ordered phase along with the overdamping caused by its decay into the two-magnon continuum. The present large-𝑁 SU(4) Schwinger boson theory can be extended to more general cases of quantum paramagnets that undergo a quantum phase transition into magnetically ordered states.

Schwinger boson method↗
DOE OSTI2023

Radiative Corrections to Neutron Beta Decay and (Anti)Neutrino-Nucleon Scattering from Low-Energy Effective Field Theory

Herein we study radiative corrections to neutron beta decay and low-energy (anti)neutrino-nucleon scattering within a top-down effective field theory approach. As it was recently shown, a few electromagnetic and electroweak low-energy coupling constants in heavy-baryon chiral perturbation theory are yet to be determined. Performing matching to the four-fermion effective field theory, we relate these low-energy constants to correlation functions of vector and axial-vector currents. Such relations allow us to explicitly clarify scheme dependence for radiative corrections to neutron decay and low-energy charged-current (anti)neutrino scattering, provide a robust prediction of leading in the electromagnetic coupling constant contributions, and achieve a clear separation between short-distance and long-distance contributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Rapidity evolution of TMDs with running coupling

The scale of a coupling constant for rapidity-only evolution of transverse-momentum dependent (TMD) operators in the Sudakov kinematic region is calculated using the Brodsky-Lepage-Mackenzie optimal scale setting [S. J. Brodsky et al ., Phys. Rev. D 28, 228 (1983).]. The effective argument of a coupling constant is halfway in the logarithmical scale between the transverse momentum and energy of TMD distribution. The resulting rapidity-only evolution equation is solved for quark and gluon TMDs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Emulators for Scarce and Noisy Data: Application to Auxiliary-Field Diffusion Monte Carlo for Neutron Matter

Understanding the equation of state (EOS) of pure neutron matter is necessary for interpreting multimessenger observations of neutron stars. Reliable data analyses of these observations require well-quantified uncertainties for the EOS input, ideally propagating uncertainties from nuclear interactions directly to the EOS. This, however, requires calculations of the EOS for a prohibitively larger number of nuclear Hamiltonians, solving the nuclear many-body problem for each one. Quantum Monte Carlo methods, such as auxiliary-field diffusion Monte Carlo (AFDMC), provide precise and accurate results for the neutron matter EOS, but they are very computationally expensive, making them unsuitable for the fast evaluations necessary for uncertainty propagation. Here, we employ parametric matrix models to develop fast emulators for AFDMC calculations of neutron matter and use them to directly propagate uncertainties of coupling constants in the Hamiltonian to the EOS. As these uncertainties include estimates of the effective field theory truncation uncertainty, this approach provides robust uncertainty estimates for use in astrophysical data analyses. In conclusion, this Letter will enable novel applications such as using astrophysical observations to put constraints on coupling constants for nuclear interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Magnetized neutral 2SC color superconductivity and possible origin of the inner magnetic field of magnetars

In this paper, the neutral 2SC phase of color superconductivity is investigated in the presence of a magnetic field and for diquark coupling constants and baryonic densities that are expected to characterize neutron stars. Specifically, the behavior of the charged gluons Meissner masses is investigated in the parameter region of interest, taking into account, in addition, the contribution of a rotated magnetic field. It is found that up to moderately high diquark coupling constants the mentioned Meissner masses become tachyonic independently of the applied magnetic-field amplitude, hence signalizing the chromomagnetic instability of this phase. To remove the instability, the restructuring of the system ground state is proposed, which now will be formed by vortices of the rotated charged gluons. These vortices boost the applied magnetic field, having the most significant increase for relatively low applied magnetic fields. Finally, considering that with the stellar rotational frequency observed for magnetars a field of the order of 10 8 G can be generated by dynamo effect, we show that by the boosting effect just described the field can be amplified to 10 17 G that is in the range of inner core fields expected for magnetars. Thus, we conclude that the described mechanism could be the one responsible for the large fields characterizing magnetars if the cores of these compact objects are formed by neutral 2SC matter. Published by the American Physical Society 2024

Yuan, Shuai↗
DOE OSTI2023

Toward more accurate adiabatic connection approach for multireference wavefunctions

A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to compute the dynamic correlation within the complete active space self-consistent field and density matrix renormalization group (DMRG) models. Practical realizations of AC have been based on two approximations: (i) fixing one- and two-electron reduced density matrices (1- and 2-RDMs) at the zero-coupling constant limit and (ii) extended random phase approximation (ERPA). This work investigates the effect of removing the “fixed-RDM” approximation in AC. The analysis is carried out for two electronic Hamiltonian partitionings: the group product function- and the Dyall Hamiltonians. Exact reference AC integrands are generated from the DMRG full configuration interaction solver. Two AC models are investigated, employing either exact 1- and 2-RDMs or their second-order expansions in the coupling constant in the ERPA equations. Calculations for model molecules indicate that lifting the fixed-RDM approximation is a viable way toward improving the accuracy of existing AC approximations.

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

Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO) 4 photodissociation at 261 nm

Here, we employ ultrafast mid-infrared transient absorption spectroscopy to probe the rapid loss of carbonyl ligands from gas-phase nickel tetracarbonyl following ultraviolet photoexcitation at 261 nm. Here, nickel tetracarbonyl undergoes prompt dissociation to produce nickel tricarbonyl in a singlet excited state; this electronically excited tricarbonyl loses another CO group over tens of picoseconds. Our results also suggest the presence of a parallel, concerted dissociation mechanism to produce nickel dicarbonyl in a triplet excited state, which likely dissociates to nickel monocarbonyl. Mechanisms for the formation of these photoproducts in multiple electronic excited states are theoretically predicted with one-dimensional cuts through the potential energy surfaces and computation of spin–orbit coupling constants using equation of motion coupled cluster methods (EOM-CC) and coupled cluster theory with single and double excitations (CCSD). Bond dissociation energies are calculated with CCSD, and anharmonic frequencies of ground and excited state species are computed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT).

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

The microwave spectra of the conformers of $\mathcal{n}$-butyl nitrate

We report the microwave spectrum of n-butyl nitrate was recorded in the 5 to 20 GHz frequency range using broadband chirp and narrowband pulse excitation molecular jet Fourier transform microwave spectrometers. A quantum chemistry structural analysis yielded thirteen stable conformers. Among them, the five most energetically stable conformers were observed in the experimental spectra. The most stable conformer features a butyl chain with an anti-gauche-anti conformation (AGA) where the γ-carbon atom is about 64° out of the nitrate plane. For this conformer, spectra of all 13 C and 15 N minor isotopologues could be measured. The conformer with a straight butyl chain (AAA), and three other conformers (GAA, GGA, and AGG) were also observed. Accurate rotational constants, centrifugal distortion constants, and 14 N nuclear quadrupole coupling constants could be deduced and compared to the theoretical values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗