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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method

In this paper, we investigate second- and third-harmonic generation processes in Au nanorod systems using the real-time time-dependent density functional tight binding method. Our study focuses on the computation of nonlinear signals based on the time dependent dipole response induced by linearly polarized laser pulses interacting with nanoparticles. We systematically explore the influence of various laser parameters, including pump intensity, duration, frequency, and polarization directions, on harmonic generation. We demonstrate all the results using Au nanorod dimer systems arranged in end-to-end configurations, and disrupting the spatial symmetry of regular single nanorod systems is crucial for second-harmonic generation processes. Furthermore, we study the impact of nanorod lengths, which lead to variable plasmon energies, on harmonic generation, and estimates of polarizabilities and hyper-polarizabilities are provided.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

N -Arylimide Molecular Balances: A Comprehensive Platform for Studying Aromatic Interactions in Solution

Noncovalent interactions of aromatic surfaces play a key role in many biological processes and in determining the properties and utility of synthetic materials, sensors, and catalysts. However, the study of aromatic interactions has been challenging because these interactions are usually very weak and their trends are modulated by many factors such as structural, electronic, steric, and solvent effects. Recently, N-arylimide molecular balances have emerged as highly versatile and effective platforms for studying aromatic interactions in solution. These molecular balances can accurately measure weak noncovalent interactions in solution via their influence on the folded–unfolded conformational equilibrium. The structure (i.e., size, shape, π-conjugation, and substitution) and nature (i.e., element, charge, and polarity) of the π-surfaces and interacting groups can be readily varied, enabling the study of a wide range of aromatic interactions. These include aromatic stacking, heterocyclic aromatic stacking, and alkyl–π, chalcogen–π, silver–π, halogen–π, substituent–π, and solvent–π interactions. The ability to measure a diverse array of aromatic interactions within a single model system provides a unique perspective and insights as the interaction energies, stability trends, and solvent effects for different types of interactions can be directly compared. Some broad conclusions that have emerged from this comprehensive analysis include: (1) The strongest aromatic interactions involve groups with positive charges such as pyridinium and metal ions which interact with the electrostatically negative π-face of the aromatic surface via cation–π or metal–π interactions. Attractive electrostatic interactions can also form between aromatic surfaces and groups with partial positive charges. (2) Electrostatic interactions involving aromatic surfaces can be switched from repulsive to attractive using electron-withdrawing substituents or heterocycles. These electrostatic trends appear to span many types of aromatic interactions involving a polar group interacting with a π-surface such as halogen–π, chalcogen–π, and carbonyl–π. (3) Nonpolar groups form weak but measurable stabilizing interactions with aromatic surfaces in organic solvents due to favorable dispersion and/or solvophobic effects. Furthermore, a good predictor of the interaction strength is provided by the change in solvent-accessible surface area. (4) Solvent effects modulate the aromatic interactions in the forms of solvophobic effects and competitive solvation, which can be modeled using solvent cohesion density and specific solvent–solute interactions.

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

Valley-spin polarization at zero magnetic field induced by strong hole-hole interactions in monolayer WSe 2

Monolayer transition metal dichalcogenides have emerged as prominent candidates to explore the complex interplay between spin and valley degrees of freedom. Their strong spin-orbit interaction and broken inversion symmetry lead to the spin-valley locking effect, in which carriers occupying theKandK′ valleys of the reciprocal space must have opposite spins. This effect is particularly strong for holes due to a larger spin-orbit gap in the valence band. By reducing the dimensionality of a monolayer of WSe 2 to 1D via electrostatic confinement, we demonstrate that spin-valley locking and strong hole-hole interactions lead to a ferromagnetic state where hole transport is spin-valley polarized, even without an applied magnetic field. A massive Dirac fermion model in the Hartree-Fock approximation reveals that many-body hole-exchange interactions lead to this polarized ground-state. This observation opens the possibility of implementing a robust and stable valley-polarized system, essential in valleytronic applications.

Science & Technology - Other Topics↗
DOE OSTI2026

Laser polarization effects on crossed-beam energy transfer in inertial confinement fusion

Crossed-beam energy transfer (CBET) is a consequential process in inertial confinement fusion (ICF) experiments. CBET depends on the polarization state of the interacting lasers and can, in turn, alter their polarization. Here, we derive analytical expressions for two-beam CBET with linearly and circularly polarized light, and present simulations of CBET that include polarization effects for ICF conditions relevant to experiments on the National Ignition Facility. The results show that CBET mixes the polarization of the beams as they propagate through the target and leads to azimuthal power imbalances between beams within a given cone (i.e., at the same polar angle in the target chamber). These variations are shown to correlate with variations in measured backscatter between beams of a same quadruplet. Using circularly polarized, instead of linearly polarized, light produces similar overall levels of CBET within a cone of beams but tends to reduce the azimuthal variations. This is expected to slightly improve irradiation symmetry and reduce the risk of backscatter from stimulated Brillouin scattering. Circular polarization may therefore be beneficial for the next generation of laser fusion drivers.

Physics - Plasma physics↗
NASA NTRS1990

Heating of the polar wind due to ion beam instabilities

Recent DE 1 observations (Chen et al., 1990) in the polar cap region have detected upflowing field-aligned O(+) and H(+) beams of about 10 eV energy; it was suggested that these beams may interact with the polar wind and provide free energy to the polar wind which will alter its 'classical' description. This paper investigates both the linear and the nonlinear effects of upflowing O(+) and H(+) ion beams on an O(+) and H(+) polar wind by applying isotropic Maxwellian distributions for modeling the O(+) and H(+) polar-wind ions and using drifting Maxwellian distributions for the electrons, O(+), and H(+) beam ions. It is shown that, in the presence of O(+) and H(+) beams, the slow ion acoustic and slow ion cyclotron modes can couple to the normal modes of the plasma and be driven unstable. The O(+) ions are preferentially heated over the H(+) ions; this preferential heating couses enhanced outflow of O(+) ions along polar cap field lines by effectively increasing the O(+) scale height.

Chen, Margaret W.↗
DOE OSTI2026

Rotators for the Hadron Storage Ring

The Electron Ion Collider calls for collisions of polarized electrons on transversely and longitudinally polarized protons and helions. To facilitate longitudinal polar ization, helical dipole rotator magnets from the Relativistic Heavy Ion Collider will be reused. These rotators are placed asymmetrically at -35.28 and 61.35 mrad from the interaction point. Longitudinal polarization of polarized protons cannot be satisfied for all energies while remaining below the maximum current of 322 A. Care has been taken to ensure longitudinal polarization can be satisfied at the energies of interest. The rotators ramping result in a shift in νs which has been compensated for with a change in the snake precession axes. The rotators can satisfy longitudinal polarization at all energies of interest, and the νs compensation has also been established.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Can the Solar Atmosphere Generate Very-High-Energy Cosmic Rays?

The origin and acceleration of high-energy particles, constituting cosmic rays, is likely to remain an important topic in modern astrophysics. Among the two categories galactic and solar cosmic rays, the latter are much less investigated. The primary source of solar cosmic ray particles are impulsive explosions of the magnetized plasma, known as solar flares and coronal mass ejections. These particles, however, are characterized by relatively low energies compared to their galactic counterparts. In this work, we explore the resonance wave–wave (RWW) interaction between the polarized electromagnetic radiation emitted by the solar active regions and the quantum waves associated with high-energy, relativistic electrons generated during solar flares. Mathematically, the RWW interaction problem boils down to analyzing a Klein–Gordon Equation (spinless electrons) embedded in the electromagnetic field. We find that RWW could accelerate the relativistic electrons to enormous energies even comparable to energies in the galactic cosmic rays.

acceleration of particles↗
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↗
DOE OSTI2025

Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators

Accurately modeling polarization and van der Waals (vdW) interactions in atomistic systems typically requires high-level quantum-mechanical methods that are computationally expensive, hence limited in applicability. To address this challenge, efficient yet physically grounded models are needed—ones that not only enable accurate predictions but also provide insight into how noncovalent interactions scale in complex molecular and material systems. This review highlights the quantum Drude oscillator (QDO) model, a physically motivated and computationally efficient framework that captures the essential features of electronic response, including polarization and dispersion forces, across a wide range of chemical and material systems. We discuss how the QDO model quantitatively reproduces the polarization response of many-electron atoms and how key components of noncovalent interactions—exchange-repulsion, polarization, and dispersion—emerge naturally in QDO dimers. Furthermore, the model provides predictive scaling laws that elucidate trends in polarizability and dispersion across the periodic table and in molecular assemblies. By uniting interpretability, accuracy, and efficiency, the QDO model offers a versatile approach for modeling noncovalent interactions in systems ranging from isolated molecules to complex condensed phases and nanostructured materials.

Khabibrakhmanov, Almaz [Univ. of Luxembourg, Luxem↗
DOE OSTI2020

Optical Design and Characterization of 40-GHz Detector and Module for the BICEP Array

Families of cosmic inflation models predict a primordial gravitational-wave background that imprints B-mode polarization pattern in the cosmic microwave background (CMB). High-sensitivity instruments with wide frequency coverage and well-controlled systematic errors are needed to constrain the faint B-mode amplitude. We have developed antenna-coupled transition edge sensor arrays for high-sensitivity polarized CMB observations over a wide range of millimeter-wave bands. BICEP array, the latest phase of the BICEP/Keck experiment series, is a multi-receiver experiment designed to search for inflationary B-mode polarization to a precision σ(r) between 0.002 and 0.004 after 3 full years of observations, depending on foreground complexity and the degree of lensing removal. We describe the electromagnetic design and measured performance of BICEP array’s low-frequency 40-GHz detector, their packaging in focal plane modules, and optical characterization including efficiency and beam matching between polarization pairs. We summarize the design and simulated optical performance, including an approach to improve the optical efficiency due to mismatch losses. Here, we report the measured beam maps for a new broadband corrugation design to minimize beam differential ellipticity between polarization pairs caused by interactions with the module housing frame, which helps minimize polarized beam mismatch that converts CMB temperature to polarization (T→P) anisotropy in CMB maps.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Molecular interactions in diffusion-controlled aldol condensation with mesoporous silica nanoparticles

The aldol reaction of p-nitrobenzaldehyde in amino-catalyzed mesoporous silica nanoparticles (MSN) has revealed varying catalytic activity with the size of the pores of MSN. The pore size dependence related to the reactivity indicates that the diffusion process is important. A detailed molecular-level analysis for understanding diffusion requires assessment of the noncovalent interactions of the molecular species involved in the aldol reaction with each other, with the solvent, and with key functional groups on the pore surface. Such an analysis is presented here based upon the effective fragment potential (EFP). The EFP method can calculate the intermolecular interactions, decomposed into Coulomb, polarization, dispersion, exchange-repulsion, and charge-transfer interactions. In this study, the potential energy surfaces corresponding to each intermolecular interaction are analyzed for homo- and hetero-dimers with various configurations. The monomers that compose dimers are five molecules such as p-nitrobenzaldehyde, acetone, n-hexane, propylamine, and silanol. The results illustrate that the dispersion interaction is crucial in most dimers.

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

Dynamic Nuclear Spin Polarization Induced by the Edelstein Effect at Bi(111) Surfaces

Nuclear spin polarization induced by hyperfine interaction and mainly the Edelstein effect due to strong spin-orbit interaction, is investigated by quantum transport in Bi(111) thin film samples. The Bi(111) films are deposited on mica by van der Waals epitaxial growth. The Bi(111) films show micrometer-sized triangular islands with 0.39 nm step height, corresponding to the Bi(111) bilayer height. At low temperatures a high current density is applied to generate a nonequilibrium carrier spin polarization by mainly the Edelstein effect at the Bi(111) surface, which then induces dynamic nuclear polarization by hyperfine interaction. Here, comparative quantum magnetotransport antilocalization measurements indicate a suppression of antilocalization by the in-plane Overhauser field from the nuclear polarization and allow a quantification of the Overhauser field. Hence nuclear polarization was both achieved and quantified by a purely electronic transport-based approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Auroral-polar cap environment and its impact on spacecraft plasma interactions

The high density of the plasma at shuttle altitude is likely to increase greatly the possibility of arcing and shorting of exposed high voltage surfaces. For military missions over the polar caps and through the auoroal zones, the added hazards of high energy auroral particle fluxes or solar flares will further increase the hazard to shuttle, its crew, and its mission. A review of the role that the auroral and polar cap environment play in causing these interactions was conducted. A simple, though comprehensive attempt at modelling the shuttle environment at 400 km will be described that can be used to evaluate the importance of the interactions. The results of this evaluation are then used to define areas where adequate environmental measurements will be necessary if a true spacecraft interactions technology is to be developed for the shuttle.

Garrett, H. B.↗
DOE OSTI2024

Valley-Coherent Quantum Anomalous Hall State in AB-Stacked MoTe 2 / W S e 2 Bilayers

Moiré materials provide fertile ground for the correlated and topological quantum phenomena. Among them, the quantum anomalous Hall (QAH) effect, in which the Hall resistance is quantized even under zero magnetic field, is a direct manifestation of the intrinsic topological properties of a material and an appealing attribute for low-power electronics applications. The QAH effect has been observed in both graphene and transition metal dichalcogenide (TMD) moiré materials. It is thought to arise from the interaction-driven valley polarization of the narrow moiré bands. Here, we show that the newly discovered QAH state in AB-stacked MoTe 2 / W S e 2 moiré bilayers is not valley polarized but valley coherent. The layer- and helicity-resolved optical spectroscopy measurement reveals that the QAH ground state possesses spontaneous spin (valley) polarization aligned (antialigned) in two TMD layers. In addition, saturation of the out-of-plane spin polarization in both layers occurs only under high magnetic fields, supporting a canted spin texture. Our results call for a new mechanism for the QAH effect and highlight the potential of TMD moiré materials with strong electronic correlations and spin-orbit interactions for exotic topological states. Published by the American Physical Society 2024

2-dimensional systems↗
NASA NTRS1990

Sea ice-atmosphere interaction: Application of multispectral satellite data in polar surface energy flux estimates

The application of multi-spectral satellite data to estimate polar surface energy fluxes is addressed. To what accuracy and over which geographic areas large scale energy budgets can be estimated are investigated based upon a combination of available remote sensing and climatological data sets. The general approach was to: (1) formulate parameterization schemes for the appropriate sea ice energy budget terms based upon the remotely sensed and/or in-situ data sets; (2) conduct sensitivity analyses using as input both natural variability (observed data in regional case studies) and theoretical variability based upon energy flux model concepts; (3) assess the applicability of these parameterization schemes to both regional and basin wide energy balance estimates using remote sensing data sets; and (4) assemble multi-spectral, multi-sensor data sets for at least two regions of the Arctic Basin and possibly one region of the Antarctic. The type of data needed for a basin-wide assessment is described and the temporal coverage of these data sets are determined by data availability and need as defined by parameterization scheme. The titles of the subjects are as follows: (1) Heat flux calculations from SSM/I and LANDSAT data in the Bering Sea; (2) Energy flux estimation using passive microwave data; (3) Fetch and stability sensitivity estimates of turbulent heat flux; and (4) Surface temperature algorithm.

Steffen, K.↗
NASA NTRS1992

Sea ice-atmosphere interaction. Application of multispectral satellite data in polar surface energy flux estimates

Satellite data for the estimation of radiative and turbulent heat fluxes is becoming an increasingly important tool in large-scale studies of climate. One parameter needed in the estimation of these fluxes is surface temperature. To our knowledge, little effort has been directed to the retrieval of the sea ice surface temperature (IST) in the Arctic, an area where the first effects of a changing climate are expected to be seen. The reason is not one of methodology, but rather our limited knowledge of atmospheric temperature, humidity, and aerosol profiles, the microphysical properties of polar clouds, and the spectral characteristics of the wide variety of surface types found there. We have developed a means to correct for the atmospheric attenuation of satellite-measured clear sky brightness temperatures used in the retrieval of ice surface temperature from the split-window thermal channels of the advanced very high resolution radiometer (AVHRR) sensors on-board three of the NOAA series satellites. These corrections are specified for three different 'seasons' and as a function of satellite viewing angle, and are expected to be applicable to the perennial ice pack in the central Arctic Basin.

Steffen, Konrad↗
NASA NTRS1991

Sea ice - atmosphere interaction: Application of multispectral satellite data in polar surface energy flux estimates

In the past six months, work has continued on energy flux sensitivity studies, ice surface temperature retrievals, corrections to Advanced Very High Resolution Radiometer (AVHRR) thermal infrared data, modelling of cloud fraction retrievals, and radiation climatologies. We tentatively conclude that the SSM/I may not provide accurate enough estimates of ice concentration and type to improve our shorter term energy flux estimates. SSM/I derived parameters may still be applicable in longer term climatological flux characterizations. We hold promise for a system coupling observation to a ice deformation model. Such a model may provide information on ice distribution which can be used in energy flux calculations. Considerable variation was found in modelled energy flux estimates when bulk transfer coefficients are modulated by lead fetch. It is still unclear what the optimum formulation is and this will be the subject of further work. Data sets for ice surface temperature retrievals were assembled and preliminary data analysis was started. Finally, construction of a conceptual framework for further modelling of the Arctic radiation flux climatology was started.

Steffen, Konrad↗