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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

BICEP/Keck XXI: Constraints on early-Universe parity violation from multipole-dependent birefringence

We present the first constraints on multipole-dependent cosmic birefringence using CMB polarization data from the BK18 dataset, which combines observations from BICEP2, Array, and BICEP3 at frequencies of 95, 150, and 220 GHz. Photon coupling to an axionlike field leads to the rotation of CMB polarization, inducing nonzero cross-correlations. We show that a multipole-dependent rotation imprints a distinct signature in the polarization spectra that can be constrained. Specifically, we consider an early dark energy (EDE) scenario in which a pseudoscalar field couples to photons through a Chern-Simons interaction, generating a polarization rotation with multipole dependence. We introduce a phenomenological as a step function, obtaining constraints on the step function size consistent with zero, with uncertainties less than (68% CL). In addition, using multi-frequency , , and cross spectra, along with robust BICEP/ foreground treatment and likelihood framework, we derive constraints on the axion-photon coupling amplitude for several choices of EDE parameters. For the baseline best-fit value from the 2018 analysis, we obtain (68% CL), consistent with previous limits.

Ade, P A R↗
NASA NTRS2001

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Li, Jianzhong↗
DOE OSTI2024

Generalized gluon distribution for quarkonium dynamics in strongly coupled N = 4 Yang-Mills theory

We study the generalized gluon distribution that governs the dynamics of quarkonium inside a non-Abelian thermal plasma characterizing its dissociation and recombination rates. This gluon distribution can be written in terms of a correlation function of two chromoelectric fields connected by an adjoint Wilson line. We formulate and calculate this object in N = 4 supersymmetric Yang-Mills theory at strong coupling using the AdS/CFT correspondence, allowing for a nonzero center-of-mass velocity v of the heavy quark pair relative to the medium. The effect of a moving medium on the dynamics of the heavy quark pair is described by the simple substitution T → γ T in agreement with previous calculations of other observables at strong coupling, where T is the temperature of the plasma in its rest frame, and γ = ( 1 − v 2 ) − 1 / 2 is the Lorentz boost factor. Such a velocity dependence can be important when the quarkonium momentum is larger than its mass. Contrary to general expectations for open quantum systems weakly coupled with large thermal environments, the contributions to the transition rates that are usually thought of as the leading ones in Markovian descriptions vanish in this strongly coupled plasma. This calls for new theoretical developments to assess the effects of strongly coupled non-Abelian plasmas on in-medium quarkonium dynamics. Finally, we compare our results with those from weakly coupled QCD, and find that the QCD result moves toward the N = 4 strongly coupled result as the coupling constant is increased within the regime of applicability of perturbation theory. This behavior makes it even more pressing to develop a non-Markovian description of quarkonium in-medium dynamics. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2001

Dynamics of Aqueous Foam Drops

We develop a model for the nonlinear oscillations of spherical drops composed of aqueous foam. Beginning with a simple mixture law, and utilizing a mass-conserving bubble-in-cell scheme, we obtain a Rayleigh-Plesset-like equation for the dynamics of bubbles in a foam mixture. The dispersion relation for sound waves in a bubbly liquid is then coupled with a normal modes expansion to derive expressions for the frequencies of eigenmodal oscillations. These eigenmodal (breathing plus higher-order shape modes) frequencies are elicited as a function of the void fraction of the foam. A Mathieu-like equation is obtained for the dynamics of the higher-order shape modes and their parametric coupling to the breathing mode. The proposed model is used to explain recently obtained experimental data.

Akhatov, Iskander↗
DOE OSTI2023

Thermofield Theory for Finite-Temperature Electronic Structure

Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. Furthermore, they also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.

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

A functional microbiome catalogue crowdsourced from North American rivers

Predicting elemental cycles and maintaining water quality under increasing anthropogenic influence requires knowledge of the spatial drivers of river microbiomes. However, understanding of the core microbial processes governing river biogeochemistry is hindered by a lack of genome-resolved functional insights and sampling across multiple rivers. Here we used a community science effort to accelerate the sampling, sequencing and genome-resolved analyses of river microbiomes to create the Genome Resolved Open Watersheds database (GROWdb). GROWdb profiles the identity, distribution, function and expression of microbial genomes across river surface waters covering 90% of United States watersheds. Specifically, GROWdb encompasses microbial lineages from 27 phyla, including novel members from 10 families and 128 genera, and defines the core river microbiome at the genome level. GROWdb analyses coupled to extensive geospatial information reveals local and regional drivers of microbial community structuring, while also presenting foundational hypotheses about ecosystem function. Building on the previously conceived River Continuum Concept, we layer on microbial functional trait expression, which suggests that the structure and function of river microbiomes is predictable. We make GROWdb available through various collaborative cyberinfrastructures, so that it can be widely accessed across disciplines for watershed predictive modelling and microbiome-based management practices.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Competing energetic states in γ – Fe 2 W O 6 with strong spin-charge-lattice coupling

We report magnetic and electronic properties of γ – Fe 2 W O 6 via neutron powder-diffraction measurements and first-principles density-function theory calculations. We reveal a magnetic ground state with two phases coexisting in which the minor phase is the same as an earlier report, despite the fact that both materials studied have the same space group but with slightly different atomic positions. Interestingly, both magnetic phases are well captured by first-principles calculations. Furthermore, we show that these two magnetic phases are correlated with electronic properties, with one being insulating and the other being metallic. These features suggest that γ – Fe 2 W O 6 exhibits competing energetic states in which spin, charge, and lattice degrees of freedom are strongly coupled to each other.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Microwave-Driven Nonoxidative and Selective Conversion of Methane to Ethylene over Mn-Based Catalysts

Recent advancements in microwave-driven nonoxidative catalytic synthesis of C 2 H 4 from CH 4 coupling offer a promising, energy-efficient, and eco-friendly alternative to conventional methods, where selective heating under microwave irradiation enables comparable conversions at substantially lower bulk temperatures and shorter reaction times. This study explores the performance of an MnO X -based catalyst supported on CeO 2 and HY zeolite (silica-toalumina ratio = 5.1) for the nonoxidative coupling of CH 4 (NOCM) under microwave irradiation. Inspired by the well-established efficacy of MnO X catalyst in oxidative CH 4 coupling (OCM), their application in NOCM has also shown significant performance. The catalytic system achieved 15% CH 4 conversion and 99% selectivity toward C 2 hydrocarbons and maintained 64% selectivity toward C 2 H 4 surpassing the yields reported in the literature even at higher temperatures (700−1000 °C). Catalyst performance was correlated with measurements by in situ Raman spectroscopy, and additional characterizations were performed using H 2 −temperature programmed reduction , NH 3 −temperature programmed desorption, and BET surface area analysis to understand structural changes during the reactions. These findings suggested that Mn functions as active sites for CH 4 activation in nonoxidative environments while also promoting efficient C−C coupling under microwave irradiation.

Catalysts↗
NASA NTRS1999

Regiochemical control of monolignol radical coupling: a new paradigm for lignin and lignan biosynthesis

BACKGROUND: Although the lignins and lignans, both monolignol-derived coupling products, account for nearly 30% of the organic carbon circulating in the biosphere, the biosynthetic mechanism of their formation has been poorly understood. The prevailing view has been that lignins and lignans are produced by random free-radical polymerization and coupling, respectively. This view is challenged, mechanistically, by the recent discovery of dirigent proteins that precisely determine both the regiochemical and stereoselective outcome of monolignol radical coupling. RESULTS: To understand further the regulation and control of monolignol coupling, leading to both lignan and lignin formation, we sought to clone the first genes encoding dirigent proteins from several species. The encoding genes, described here, have no sequence homology with any other protein of known function. When expressed in a heterologous system, the recombinant protein was able to confer strict regiochemical and stereochemical control on monolignol free-radical coupling. The expression in plants of dirigent proteins and proposed dirigent protein arrays in developing xylem and in other lignified tissues indicates roles for these proteins in both lignan formation and lignification. CONCLUSIONS: The first understanding of regiochemical and stereochemical control of monolignol coupling in lignan biosynthesis has been established via the participation of a new class of dirigent proteins. Immunological studies have also implicated the involvement of potential corresponding arrays of dirigent protein sites in controlling lignin biopolymer assembly.

NASA Discipline Plant Biology↗
DOE OSTI2024

Exploring the Computational Aspects of Propylene Oligomerization Catalysis Using M′ 2 M Type Trimetallic MOF Nodes

Metal-organic frameworks have emerged as promising materials in the field of catalysis. They offer an optimal ground for screening catalysts and tailoring their catalytic properties. Here, in this work, via density functional theory (DFT) calculations, we investigated the catalytic activity of the trimetallic MOF nodes, M' 2 M for propylene oligomerization, by varying the active metal M from Sc to Cu with M' being Fe, aiming to grasp the impact of altering the active atoms on the catalyst's activity. Additionally, we examined how substituting the spectator atom, M', with other transition metals, i.e., from Sc to Cu, affects these energy barriers, keeping Ni as the active metal. We proposed several cases with lower or comparable energy barriers to the experimentally reported Fe 2 Ni trimetallic MOF node. In addition, we found a correlative relationship between spin-density from natural population analysis and energy barriers in the realm of C-C bond formation, whereby an elevation in spin-density is found to be inversely proportional to the magnitude of the energy barriers. Moreover, we calculated the energy barriers for C-C coupling and beta-hydride elimination using multireference NEVPT2 calculations on top of the CASSCF wave function to validate the rate-determining step that is predicted by DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Explicit Hilbert-space representations of atomic and molecular photoabsorption spectra - Computational studies of Stieltjes-Tchebycheff functions

Computational methods are reported for construction of discrete and continuum Schroedinger states in atoms and molecules employing explicit Hilbert space procedures familiar from bound state studies. As theoretical development, the Schroedinger problem of interest is described, the Cauchy-Lanczos bases and orthonormal polynomials used in constructing L-squared Stieltjes-Tchebycheff (ST) approximations to the discrete and continuum states are defined, and certain properties of these functions are indicated. Advantages and limitations of the ST approach to spectral studies relative to more conventional calculations are discussed, and aspects of the approach in single-channel approximations to larger molecules are described. Procedures are indicated for construction of photoejection anisotropies and for performing coupled-channel calculations employing the ST formalism. Finally, explicit descriptive intercomparisons are made of the nature and diagnostic value of ST functions with more conventional scattering functions.

Hermann, M. R.↗
DOE OSTI2022

Dzyaloshinskii-Moriya interaction induced magnetoelectric coupling in a tetrahedral molecular spin-frustrated system

We have investigated magnetoelectric (ME) coupling in the single-molecule magnet Mn 4 Te 4 (PEt 3 ) 4 with tetrahedral spin frustration. Our density functional studies found that an electric dipole moment can emerge with various noncollinear spin orderings. The forms of spin-dependent dipole are determined and consistent with that in noncentrosymmetric magnets driven by the Dzyaloshinskii-Moriya interaction. Writing a parameterized spin Hamiltonian, after solving for eigenvalues and eigenstates, we quantified the ME coupling by calculating the thermal average of the electric and magnetic susceptibilities, which can be influenced by external magnetic and electric fields, respectively. The quadratic relations are expected to be observable in experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Inline small-angle X-ray scattering-coupled chromatography under extreme hydrostatic pressure

As continuing discoveries highlight the surprising abundance and resilience of deep ocean and subsurface microbial life, the effects of extreme hydrostatic pressure on biological structure and function have attracted renewed interest. Biological small-angle X-ray scattering (BioSAXS) is a widely used method of obtaining structural information from biomolecules in solution under a wide range of solution conditions. Due to its ability to reduce radiation damage, remove aggregates, and separate monodisperse components from complex mixtures, size-exclusion chromatography-coupled SAXS (SEC-SAXS) is now the dominant form of BioSAXS at many synchrotron beamlines. While BioSAXS can currently be performed with some difficulty under pressure with non-flowing samples, it has not been clear how, or even if, continuously flowing SEC-SAXS, with its fragile media-packed columns, might work in an extreme high-pressure environment. Here we show, for the first time, that reproducible chromatographic separations coupled directly to high-pressure BioSAXS can be achieved at pressures up to at least 100 MPa and that pressure-induced changes in folding and oligomeric state and other properties can be observed. Further, the apparatus described here functions at a range of temperatures (0°C–50°C), expanding opportunities for understanding biomolecular rules of life in deep ocean and subsurface environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Spin-Charge-Lattice Coupling across the Charge Density Wave Transition in a Kagome Lattice Antiferromagnet

Understanding spin and lattice excitations in a metallic magnetic ordered system forms the basis to unveil the magnetic and lattice exchange couplings and their interactions with itinerant electrons. Kagome lattice antiferromagnet FeGe is interesting because it displays a rare charge density wave (CDW) deep inside the antiferromagnetic ordered phase that interacts with the magnetic order. Here, we use neutron scattering to study the evolution of spin and lattice excitations across the CDW transition 𝑇 CDW in FeGe. While spin excitations below ∼100 meV can be well described by spin waves of a spin-1 Heisenberg Hamiltonian, spin excitations at higher energies are centered around the Brillouin zone boundary and extend up to ∼180 meV consistent with quasiparticle excitations across spin-polarized electron-hole Fermi surfaces. Furthermore, 𝑐-axis spin wave dispersion and Fe-Ge optical phonon modes show a clear hardening below 𝑇 CDW due to spin-charge-lattice coupling but with no evidence of a phonon Kohn anomaly. By comparing our experimental results with density functional theory calculations in absolute units, we conclude that FeGe is a Hund’s metal in the intermediate correlated regime where magnetism has contributions from both itinerant and localized electrons arising from spin polarized electronic bands near the Fermi level.

charge density waves↗
NASA NTRS1978

The coupling of Alfven and compressional waves

The article studies the hydromagnetic wave propagation characteristics in a mixture of cold and hot plasma in the presence of an inhomogeneous magnetic field. Electron and ion distribution functions with a temperature anisotropy and a density gradient are used to obtain the dispersion equation by solving the Vlasov equation and Maxwell equations. From the solutions of the dispersion equation we find that the Alfven waves can couple to unstable drift mirror waves under certain conditions. The polarization of the coupled waves is studied for varying parameters of temperature anisotropy and the cold to hot density ratio. From detailed comparison of the theoretical results with the low-frequency wave properties observed in the magnetosphere we propose that the storm-associated magnetic field oscillations with periods of 100-600 s might be caused by the coupling of Alfven waves and the unstable drift mirror waves.

Lin, C. S.↗
NASA NTRS1974

Feshbach resonances in positron-hydrogen scattering

Using a wave function including the 1s-2s-2p eigenstates of hydrogen and the 1s ground state of positronium, we have calculated the position and width of the lowest Feshbach resonance in the e(+)-H system, which lies between the positronium rearrangement threshold and the n=2 hydrogen threshold. The method differs from the usual close-coupling method, resembling in its formulation the projection operator technique, although orthogonality of closed-channel and open-channel functions is not demanded. The resonance lies 9.8281 eV above the ground state of hydrogen and has width of 0.029 eV in this approximation.

Drachman, R. J.↗
NASA NTRS1983

Aeroelastic tailoring of rotor blades for vibration reduction in forward flight

Modern structural optimization techniques are applied to vibration reduction of helicopter rotor blades in forward flight. The objective function minimized consists of the oscillatory vertical hub shears or the hub rolling moments at one particular advance ratio. The behavior constraints are the frequency placements of the blade and the requirement that aeroelastic stability margins, in hover, remain unaffected by the optimization process. The aeroelastic stability and response analysis is based on a fully coupled flap-lag-torsional analysis of the blade. The vertical hub shears and rolling moments used as the objective function are obtained by appropriate integration of the loads acting along the span of the blade combined with a transformation to a hub fixed coordinate system, and a summation over the total number of blades. Numerical results for both a stiff-in-plane and a soft-in-plane configuration are presented, indicating that structural optimization yields the highest benefits when applied to soft-in-plane blade configuration. The results indicate substantial (15-40 percent) reduction in vibration levels, as well as a blade which is 20 percent lighter than the initial design.

Friedmann, P. P.↗
NASA NTRS2000

Langmuir Probe Measurements of Inductively Coupled Plasmas in CF4/Ar/O2 Mixtures

Fluorocarbon gases, such as CF4, and their mixtures are widely used in contemporary low-pressure and high-density plasma processing techniques. In such plasmas Langmuir probe is one of the most commonly employed diagnostic techniques to obtain electron number density (ne), electron temperature (Te), electron energy distribution function (EEDF), mean electron energy (Ee), ion number density (ni), and plasma potential (Vp). In this paper we report probe data for planar inductively coupled plasmas in CF4/O2/Ar mixtures. By varying the relative concentrations in the mixture, radial profiles of ne, ni, Te, Ee, Vp, EEDF were measured in the mid-plane of the plasma at 10 mTorr and 20 mTorr of gas pressures, and 200 W and 300 W of RF powers. Data show that ne and ni decrease with increase of CF4 content and decrease of gas-pressure but they increase with increase of RF-power, whereas Vp increases with decrease of gas-pressure and remains independent of RF-power. However, they all peak at the center of the plasma and decrease towards the edge while Te follows the other way and increases a little with increase of power. The measured EEDFs exhibit Druyvesteyn-like distribution at all pressures and powers. Data are analyzed and will be presented.

Rao, M. V. V. S.↗