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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exciton Transfer Between Extended Electronic States in Conjugated Inter-Polyelectrolyte Complexes

Artificial light harvesting, a process that involves converting sunlight into chemical potential energy, is considered to be a promising part of the overall solution to address urgent global energy challenges. Conjugated polyelectrolyte complexes (CPECs) are particularly attractive for this purpose due to their extended electronic states, tunable assembly thermodynamics, and sensitivity to their local environment. Importantly, ionically assembled complexes of conjugated polyelectrolytes can act as efficient donor-acceptor pairs for electronic energy transfer (EET). However, to be of use in material applications, we must understand how modifying the chemical structure of the CPE backbone alters the EET rate beyond spectral overlap considerations. In this report we investigate the dependence of the EET efficiency and rate on the electronic structure and excitonic wave function of the CPE backbone. To do so, we synthesized a series of alternating copolymers where the electronic states are systematically altered by introducing comonomers with electron withdrawing and electron-rich character while keeping the linear ionic charge density nearly fixed. We find evidence that the excitonic coupling may be significantly affected by the exciton delocalization radius, in accordance with analytical models based on the line-dipole approximation and quantum chemistry calculations. Our results imply that care should be taken when selecting CPE components for optimal CPEC EET. These results have implications for using CPECs as key components in water-based light-harvesting materials, either as standalone assemblies or as adsorbates on nanoparticles and thin films.

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

Ferromagnetism out of charge fluctuation of strongly correlated electrons in κ -(BEDT-TTF) 2 Hg(SCN) 2 Br

We perform magnetic susceptibility and magnetic torque measurements on the organic κ-(BEDT-TTF) 2 Hg(SCN) 2 Br, which is recently suggested to host an exotic quantum dipole-liquid in its low-temperature insulating phase. Below the metal-insulator (MI) transition temperature, the magnetic susceptibility follows a Curie–Weiss law with a positive Curie–Weiss temperature, and a particular M∝ $\sqrt{H}$ curve is observed. The emergent ferromagnetically interacting spins amount to about 1/6 of the full spin moment of localized charges. Taking account of the possible inhomogeneous quasi-charge-order that forms a dipole-liquid, we construct a model of antiferromagnetically interacting spin chains in two adjacent charge-ordered domains, which are coupled via fluctuating charges on a Mott-dimer at the boundary. We find that the charge fluctuations can draw a weak ferromagnetic moment out of the spin singlet domains.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bremsstrahlung from neutrino scattering via magnetic dipole moments

In this paper, we discuss bremsstrahlung induced by neutrino scattering. This process should exist since neutrinos are expected to couple to photons via magnetic dipole and transition moments. These moments are loop-induced and tiny in the Standard Model with neutrino masses but could be significantly enhanced in extended theories. As concrete example, we study the scattering of the two largest neutrino fluxes on earth, solar neutrinos and Cosmic Neutrino Background (CNB). Finally, it is tempting to consider this as a potential signature for CNB searches but it turns out that the signal is extremely small and unlikely to be observed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Dipole-lattice nanoparticle resonances in finite arrays

We investigate how the periodic lattices define the collective optical characteristics of the silicon and titanium nanoparticle arrays. We examine the effects of dipole lattice on the resonances of optical nanostructures, including those made of lossy materials, such as titanium. Our approach involves employing coupled-electric-magnetic-dipole calculations for finite-size arrays, as well as lattice sums for effectively infinite arrays. Our model shows that the convergence to the infinite-lattice limit is faster when the resonance is broad, requiring fewer array particles. Our approach differs from previous works by altering the lattice resonance through modifications in the array period. We observed that a higher number of nanoparticles is necessary to achieve convergence to the infinite-array limit. Additionally, we observe that the lattice resonances excited next to higher diffraction orders (such as second order) converge more quickly toward the ideal case of an infinite array than the lattice resonances related to the first diffraction order. This work reports on the significant advantages of using a periodic arrangement of lossy nanoparticles and the role of collective excitation in enhancing response from transition metals, such as titanium, nickel, tungsten, and so on. The periodic arrangement of nanoscatterers allows for the excitation of strong dipoles, boosting the performance of nanophotonic devices and sensors by improving the strength of localized resonances.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Multiwavelength study of the magnetically active T Tauri star HD 283447

We observed the luminous T Tauri star HD 283447 = V773 Tauri simultaneously at X-ray, ultraviolet, optical photometric and spectroscopic, and radio wavelengths for several hours on UT 1992 September 11. ROSAT, IUE, Very Large Array (VLA) and an intercontinental Very Long Baseline Interferometry (VLBI) network, and three optical observatories participated in the campaign. The star is known for its unusually high and variable nonthermal radio continuum emission. High levels of soft X-ray and Mg II line emission are discovered, with luminosity L(sub x) = 5.5 x 10(exp 30) ergs/s (0.2 - 2 keV) and L(sub Mg II) = 1 x 10(exp 29) ergs/s, respectively. Optically, the spectrum exhibits rather weak characteristics of `classical' T Tauri stars. A faint, broad emission line component, probably due to a collimated wind or infall, is present. During the campaign, the radio luminosity decreased by a factor of 4, while optical/UV lines and X-ray emission remained strong but constant. The large gyrosynchrotron-emitting regions are therefore decoupled from the chromospheric and coronal emission. Five models for the magnetic geometry around the star are discussed; solar-type activity, dipole magnetosphere, star-disk magnetic coupling, disk magnetic fields, and close binary interaction. The data suggest that two magnetic geometries are simultaneously present: complex multipolar fields like those on the Sun, and a large-scale field possibly associated with the circumstellar disk.

Feigelson, Eric D.↗
DOE OSTI2023

Quantifying limits on CP violating phases from EDMs in supersymmetry

We revisit the calculation of the electron, neutron, and proton electric dipole moments (EDMs) in the constrained minimal supersymmetric standard model (CMSSM). The relatively large mass of the Higgs boson, m H ≃ 125 GeV coupled with the (as yet) lack of discovery of any supersymmetric particle at the LHC, has pushed the supersymmetry breaking scale to several TeV or higher. Though one might expect this decoupling to have relaxed completely any bounds on the two CP violating phases in the CMSSM (θ μ and θ A ), the impressive experimental improvements in the limits on the EDMs (particularly the electron EDM) still allow us to set constraints of order (0.01–0.1)π on θ A and (0.001–0.1)π on θ μ . We also discuss the impact of future improvements in the experimental limits on supersymmetric models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Non-resonant Raman optical activity from phase-space electronic structure theory

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors (e.g., the electric-dipole–magnetic-dipole polarizability) and their nuclear derivatives along a set of vibrational modes. While these response functions are almost always computed within a Born–Oppenheimer (BO) framework, here we provide a natural interpretation of the electric-dipole–magnetic-dipole polarizability within phase space electronic structure theory, a beyond-BO model whereby the electronic structure depends on nuclear momentum (P) in addition to nuclear position (R). By coupling to nuclear momentum, phase space electronic structure theory is able to capture the asymmetric response of the electronic properties to an external field, in so far as for a vibrating (non-stationary) molecule, $\frac{∂μ}{∂B}$≠$\frac{∂m}{∂F}$, where μ and m are the electrical linear and magnetic dipoles, and F and B are electric and magnetic fields. As an example, for a prototypical methyloxirane molecule, we show that phase space electronic structure theory is able to deliver a reasonably good match with experimental results in a manner that is formally invariant to gauge origin G 0 —provided that one uses a complete basis or, alternatively, gauge invariant atomic orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

The molecular dipole moment ( μ ) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly—via the ground state electron density—from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). Here, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression framework which assigns a (vector) dipole moment to each atom, while the movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting “MuML” models are fitted together to reproduce molecular μ computed using high-level coupled-cluster theory and density functional theory (DFT) on the QM7b dataset, achieving more accurate results due to the physics-based combination of these complementary terms. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models—and the optimal weighting of their combination—depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to μ ; furthermore, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra

Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for optoelectronic applications owing to their long exciton coherence length and fast exciton diffusion. However, the dependence of their exciton properties on the dimensionality and thermodynamic conditions, presence of metal ions, and effects of chemical modifications to the PC systems is not yet fully understood. As a first step towards a more comprehensive theoretical understanding of the excitonic properties of Pc thin films, we model their low-temperature exciton absorption spectra by employing the Frenkel Hamiltonian. The latter is derived from quantum-chemical estimates of site energies and exciton–exciton couplings. The predicted exciton absorption spectra of octabutoxy phthalocyanine (H 2 OBPc) is found to be strongly dependent on the dimensionality of the model as well as the distance cutoff for including the monomer–monomer exciton coupling. We also caution that the widely used dipole–dipole approximation could substantially overestimate the excitonic coupling between different monomers compared to a more accurate evaluation using the respective transition densities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Improved Predictability of the Indian Ocean Dipole Using a Stochastic Dynamical Model Compared to the North American Multimodel Ensemble Forecast

This study assesses the predictive skill of eight North American Multimodel Ensemble (NMME) models in predicting the Indian Ocean dipole (IOD). We find that the forecasted ensemble-mean IOD–El Niño–Southern Oscillation (ENSO) relationship deteriorates away from the observed relationship with increasing lead time, which might be one reason that limits the IOD predictive skill in coupled models. We are able to improve the IOD predictive skill using a recently developed stochastic dynamical model (SDM) forced by forecasted ENSO conditions. The results are consistent with the previous result that operational IOD predictability beyond persistence at lead times beyond one season is mostly controlled by ENSO predictability and the signal-to-noise ratio of the Indo-Pacific climate system. The multimodel ensemble (MME) investigated here is found to be of superior skill compared to each individual model at most lead times. Importantly, the skill of the SDM IOD predictions forced with forecasted ENSO conditions were either similar or better than those of the MME IOD forecasts. Moreover, the SDM forced with observed ENSO conditions exhibits significantly higher IOD prediction skill than the MME at longer lead times, suggesting the large potential skill increase that could be achieved by improving operational ENSO forecasts. We find that both cold and warm biases of the predicted Niño-3.4 index may cause false alarms of negative and positive IOD events, respectively, in NMME models. Many false alarms for IOD forecasts at lead times longer than one season in the original forecasts disappear or are significantly reduced in the SDM forced by forecasted ENSO conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (μ) are necessary to optimize coupling within dye aggregates. Extinction coefficients (ε) can be used to determine the μ of dyes, and so dyes with a large ε (>150,000 M –1 cm –1 ) should be engineered or identified. However, dye properties leading to a large ε are not fully understood, and low-throughput methods of dye screening, such as experimental measurements or density functional theory (DFT) calculations, can be time-consuming. In order to screen large datasets of molecules for desirable properties (i.e., large ε and μ), a computational workflow was established using machine learning (ML), DFT, time-dependent (TD-) DFT, and molecular dynamics (MD). ML models were developed through training and validation on a dataset of 8802 dyes using structural features. A Classifier was developed with an accuracy of 97% and a Regressor was constructed with an R2 of above 0.9, comparing between experiment and ML prediction. Using the Regressor, the ε values of over 18,000 dyes were predicted. The top 100 dyes were further screened using DFT and TD-DFT to identify 15 dyes with a μ relative to a reference dye, pentamethine indocyanine dye Cy5. Two benchmark MD simulations were performed on Cy5 and Cy5.5 dimers, and it was found that MD could accurately capture experimental results. The results of this study exhibit that our computational workflow for identifying dyes with a large μ for excitonic applications is effective and can be used as a tool to develop new dyes for excitonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2013

North Pacific Decadal Variability in the GEOS-5 Atmosphere-Ocean Model

This study examines the mechanisms of the Pacific decadal oscillation (PDO) in the GEOS-5 general circulation model. The model simulates a realistic PDO pattern that is resolved as the first empirical orthogonal function (EOF) of winter sea surface temperature (SST). The simulated PDO is primarily forced by Aleutian low through Ekman transport and surface fluxes, and shows a red spectrum without any preferred periodicity. This differs from the observations, which indicate a greater role of El Nino-Southern Oscillation (ENSO) forcing, and likely reflects the too short time scale of the simulated ENSO. The geostrophic transport in response to the Aleutian low is limited to the Kuroshio-Oyashio Extension, and is unlikely the main controlling factor in this model, although it reinforces the Ekman-induced SST anomalies. The delay between the Aleutian low and the PDO is relatively short (1 year) suggesting that the fast Ekman response (rather than Rossby wave propagation) sets the SST pattern immediately following an Aleutian low fluctuation. The atmospheric feedback (response to the SST) is only about 25 of the forcing and never evolves into an Aleutian low completely, instead projecting onto the North Pacific Oscillation (NPO), a meridional dipole in sea level pressure (SLP). The lack of preferred periodicity and weak atmospheric response bothindicate a coupled oscillation is an unlikely mechanism for the PDO in this model. In agreement with recent studies, the NPO is correlated with the North Pacific Gyre Oscillation (NPGO), which is another leading EOF of the North Pacific SST. A possible connection between the PDO and the NPGO is discussed.

Pacific Decadal Variability↗
NASA NTRS2022

The Dynamic Coupling of Streamers and Pseudostreamers to the Heliosphere

The slow solar wind is generally believed to result from the interaction of open and closed coronal magnetic flux at streamers and pseudostreamers. We use three-dimensional magnetohydrodynamic simulations to determine the detailed structure and dynamics of open-closed interactions that are driven by photospheric convective flows. The photospheric magnetic field model includes a global dipole giving rise to a streamer together with a large parasitic polarity region giving rise to a pseudostreamer that separates a satellite coronal hole from the main polar hole. Our numerical domain extends out to 30Rꙩ and includes an isothermal solar wind, so that the coupling between the corona and heliosphere can be calculated rigorously. This system is driven by imposing a large set of quasi-random surface flows that capture the driving of coronal flux in the vicinity of streamer and pseudostreamer boundaries by the supergranular motions. We describe the resulting structures and dynamics. Interchange reconnection dominates the evolution at both streamer and pseudostreamer boundaries, but the details of the resulting structures are clearly different from one another. Additionally, we calculate in situ signatures of the reconnection and determine the dynamic mapping from the inner heliosphere back to the Sun for a test spacecraft orbit. We discuss the implications of our results for interpreting observations from inner heliospheric missions, such as Parker Solar Probe and Solar Orbiter, and for space weather modeling of the slow solar wind.

V. Aslanyan↗
DOE OSTI2025

High harmonic generation in Haldane model quantum dots

We study theoretically the nonlinear electron dynamics of Haldane model quantum dots placed in the field of an ultrashort optical pulse. One of the tuning parameters of the Haldane model is the phase accumulated by an electron during its transfer between the next nearest neighbor sites. We study how this parameter affect the nonlinear electron dynamics and the generation of high optical harmonics. With increasing the phase from its zero value to 90°, the low-energy electron states in the conduction and valence bands become more localized near the edges of the quantum dot resulting in suppression of the band gap, enhancement of the dipole inter-band coupling, and strong suppression of the average low-energy electron density of the states. As a result, the nonlinear response of the electron system of a Haldane model quantum dot is the strongest at intermediate values of the phase, ≈ 30− 40°. At these values of the phase, the electron dynamics is irreversible and a few first high-order harmonics have the largest intensities. Here, when the phase approaches 90° value the generation of high harmonics is strongly suppressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

North Pacific Decadal Variability: Insights from a Biennial ENSO Environment

This study examines the mechanisms of the Pacific decadal oscillation (PDO) in the NASA GEOS-5 general circulation model (GCM). Similar to several other state-of-the-art GCMs, the El Niño-Southern Oscillation (ENSO) simulated by the GEOS-5 has a strong biennial periodicity. Since this is a model bias that precludes a strong role of ENSO, it provides a unique environment to assess the other leading mechanisms of North Pacific decadal variability. Despite the biennial ENSO periodicity, the model simulates a realistic PDO pattern in the North Pacific that is resolved as the first empirical orthogonal function (EOF) of winter mean sea surface temperature (SST). The spectrum of the PDO indicates no preferred periodicity. The SST anomalies associated with the PDO, particularly its basin wide structure, are primarily forced by the Aleutian low through Ekman transport. The slow geostrophic transport in association with the meridional adjustment of the subtropical gyre is limited to a narrow region in the Kuroshio-Oyashio extension, north of 40degN. The atmosphere's response to the PDO, while weak, projects onto the North Pacific Oscillation (NPO), a meridional dipole in sea level pressure. Both the lack of preferred periodicity and the weak atmospheric response indicate an air-sea coupled oscillation is an unlikely mechanism in this model. In agreement with recent studies, the NPO is correlated with the North Pacific Gyre Oscillation, which is another leading EOF of North Pacific SST variability. The results emphasize the role of atmospheric variability in the North Pacific SST modes, thereby bringing into question the potential for their predictability.

GCM↗
DOE OSTI2025

A dissipation-induced superradiant transition in a strontium cavity-QED system

Driven-dissipative many-body systems are ubiquitous in nature and a fundamental resource for quantum technologies. However, they are also complex and hard to model because they cannot be described by the standard tools in equilibrium statistical mechanics. Probing nonequilibrium critical phenomena in pristine setups can illuminate fresh perspectives on these systems. Here, we use an ensemble of cold 88 Sr atoms coupled to a driven high-finesse cavity to study the cooperative resonance fluorescence (CRF) model, a classic driven-dissipative model describing coherently driven dipoles superradiantly emitting light. We observe its nonequilibrium phase diagram characterized by a second-order phase transition. Below a critical drive strength, the atoms quickly reach the so-called superradiant steady state featuring a macroscopic dipole moment; above the critical point, the atoms undergo persistent Rabi-like oscillations. At longer times, spontaneous emission transforms the second-order transition into a discontinuous first-order transition. Our observations pave the way for harnessing robust entangled states and exploring boundary time crystals in driven-dissipative systems.

Science & Technology - Other Topics↗
NASA NTRS2012

Comparative Analysis of Upper Ocean Heat Content Variability from Ensemble Operational Ocean Analyses

Upper ocean heat content (HC) is one of the key indicators of climate variability on many time-scales extending from seasonal to interannual to long-term climate trends. For example, HC in the tropical Pacific provides information on thermocline anomalies that is critical for the longlead forecast skill of ENSO. Since HC variability is also associated with SST variability, a better understanding and monitoring of HC variability can help us understand and forecast SST variability associated with ENSO and other modes such as Indian Ocean Dipole (IOD), Pacific Decadal Oscillation (PDO), Tropical Atlantic Variability (TAV) and Atlantic Multidecadal Oscillation (AMO). An accurate ocean initialization of HC anomalies in coupled climate models could also contribute to skill in decadal climate prediction. Errors, and/or uncertainties, in the estimation of HC variability can be affected by many factors including uncertainties in surface forcings, ocean model biases, and deficiencies in data assimilation schemes. Changes in observing systems can also leave an imprint on the estimated variability. The availability of multiple operational ocean analyses (ORA) that are routinely produced by operational and research centers around the world provides an opportunity to assess uncertainties in HC analyses, to help identify gaps in observing systems as they impact the quality of ORAs and therefore climate model forecasts. A comparison of ORAs also gives an opportunity to identify deficiencies in data assimilation schemes, and can be used as a basis for development of real-time multi-model ensemble HC monitoring products. The OceanObs09 Conference called for an intercomparison of ORAs and use of ORAs for global ocean monitoring. As a follow up, we intercompared HC variations from ten ORAs -- two objective analyses based on in-situ data only and eight model analyses based on ocean data assimilation systems. The mean, annual cycle, interannual variability and longterm trend of HC have been analyzed

Xue, Yan↗
NASA NTRS1993

Analysis of microstrip dipoles and slots transversely coupled to a microstrip line using the FDTD method

Printed dipole elements and their complement, linear slots, are elementary radiators that have found use in low-profile antenna arrays. Low-profile antenna arrays, in addition to their small size and low weight characteristics, offer the potential advantage of low-cost, high-volume production with easy integration with active integrated circuit components. The design of such arrays requires that the radiation and impedance characteristics of the radiating elements be known. The FDTD (Finite-Difference Time-Domain) method is a general, straight-forward implementation of Maxwell's equations and offers a relatively simple way of analyzing both printed dipole and slot elements. Investigated in this work is the application of the FDTD method to the analysis of printed dipole and slot elements transversely coupled to an infinite transmission line in a multilayered configuration. Such dipole and slot elements may be used in dipole and slot series-fed-type linear arrays, where element offsets and interelement line lengths are used to obtain the desired amplitude distribution and beam direction, respectively. The design of such arrays is achieved using transmission line theory with equivalent circuit models for the radiating elements. In an equivalent circuit model, the dipole represents a shunt impedance to the transmission line, where the impedance is a function of dipole offset, length, and width. Similarly, the slot represents a series impedance to the transmission line. The FDTD method is applied to single dipole and slot elements transversely coupled to an infinite microstrip line using a fixed rectangular grid with Mur's second order absorbing boundary conditions. Frequency-dependent circuit and scattering parameters are obtained by saving desired time-domain quantities and using the Fourier transform. A Gaussian pulse excitation is applied to the microstrip transmission line, where the resulting reflected signal due to the presence of the radiating element is used to determine the equivalent element impedance.

Tulintseff, A. N.↗