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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane

To facilitate more reliable descriptions of transport properties in liquids, molecular dynamics (MD) simulations are performed based on the effective fragment potential (EFP) method derived from first-principles quantum mechanics (in contrast to MD based upon empirically fitted potentials). The EFP method describes molecular interactions in terms of Coulomb, polarization/induction, dispersion, exchange-repulsion, and charge-transfer interactions. The EFP MD simulations described in this paper, performed on hexane and acetone, are able to track the mean-square displacement of molecules for sufficient time to reliably extract translational diffusion coefficients. Finally, the results reported here are in reasonable agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Reconstruction of the interaction term between dark matter and dark energy using SNe Ia

We apply a parametric reconstruction method to a homogeneous, isotropic and spatially flat Friedmann-Robertson-Walker (FRW) cosmological model filled of a fluid of dark energy (DE) with constant equation of state (EOS) parameter interacting with dark matter (DM)\@. The reconstruction method is based on expansions of the general interaction term and the relevant cosmological variables in terms of Chebyshev polynomials which form a complete set orthonormal functions. This interaction term describes an exchange of energy flow between the DE and DM within dark sector. To show how the method works we do the reconstruction of the interaction function expanding it in terms of only the first six Chebyshev polynomials and obtain the best estimation for the coefficients of the expansion assuming three models: (a) a DE equation of the state parameter w = −1 (an interacting cosmological Λ), (b) a DE equation of the state parameter w = constant with a dark matter density parameter fixed, (c) a DE equation of the state parameter w = constant with a free constant dark matter density parameter to be estimated, and using the Union2 SNe Ia data set from ''The Supernova Cosmology Project'' (SCP) composed by 557 type Ia supernovae. In both cases, the preliminary reconstruction shows that in the best scenario there exist the possibility of a crossing of the noninteracting line Q = 0 in the recent past within the 1σ and 2σ errors from positive values at early times to negative values at late times. This means that, in this reconstruction, there is an energy transfer from DE to DM at early times and an energy transfer from DM to DE at late times. We conclude that this fact is an indication of the possible existence of a crossing behavior in a general interaction coupling between dark components.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Structural and magnetic properties of cobalt iron disulfide (Co x Fe 1-x S 2 ) nanocrystals

We report on synthesis and investigation of nanocrystalline cobalt-iron-pyrites with an emphasis on nanocrystal structure, morphology and magnetic behavior. The nanocrystals (NCs) were 5–25 nm in diameter as characterized using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). With an increase in Fe fraction, X-ray diffraction and small-angle-X-ray scattering (SAXS) showed a systematic decrease in lattice constant, primary grain/NC size (15 to 7 nm), and nanoparticle (NP) size (70 to 20 nm), respectively. The temperature dependence of the DC magnetization and AC susceptibility versus frequency revealed a number of magnetic phases in Co x Fe 1-x S 2 . Samples with x = 1 and x = 0.875–0.625 showed evidence of superspin glass (SSG) behavior with embedded ferromagnetic (FM) clusters of NPs. For x = 0.5, samples retained their mixed phases, but showed superparamagnetic (SPM) behavior with antiferromagnetic clusters suppressing magnetic dipolar interactions. Below x = 0.5, the pyrites show increasing paramagnetic character. We construct a phase diagram, which can be understood in terms of competition between the various dipolar, exchange, inter- and intracluster interactions. Our results suggest that NC size and shape can be tuned to engineer spin-polarized ferromagnetism of n-doped iron pyrite.

36 MATERIALS SCIENCE↗
NASA NTRS1966

Long-range /retarded/ intermolecular forces.

Retarded intermolecular forces, discussing Casimir and Polder retarded dipole-dipole energy of interaction between two ground state atoms in terms of trigonometric integrals

ENERGY EXCHANGE↗
DOE OSTI2023

Porous Semiconducting K–Sn–Mo–S Aerogel: Synthesis, Local Structure, and Ion-Exchange Properties

Chalcogenide-based aerogels are emerging porous semiconducting nanomaterials that appeal to applications in clean energy and the environment. Here, we report a novel gel, potassium–tin–molybdenum–sulfides (KTMS), that integrates the electrostatically bound K + ions in the covalent network of Sn–Mo–S. Its gelation requires a concurrent reduction of Mo 6+ → Mo 4+/5+ and the oxidation of S 2– → Sn – (n ≈ 1) and Sn 2+ → Sn 4+ . KTMS is an amorphous semiconductor showing quantum confinement effects on band gap energies, 2.1 → 1.4 → 0.9 eV for its wet- → aero- → xerogels. Synchrotron X-ray pair distribution function (PDF) and extended X-ray absorption fine structure (EXAFS) revealed a complex local structure of KTMS consisting of molecular Mo 2 (S 2 ) 6 and Mo 3 S(S 2 ) 6 clusters. In addition, the Sn–S coordination is related to crystalline Na4Sn3S8 and SnS2. KTMS also demonstrated the removal of the radionuclides of Cs + , Sr 2+ , and UO 2 2+ from ppm to ppb levels with distribution constants (Kd) up to ≥104 mL/g. Notably, despite the lack of atomic periodicity in the amorphous KTMS, the K+ ion is ion-exchangeable with chemically diverse Sr 2+ , Cs + , and UO 2 2+ in aqueous solutions; especially the ion-exchange properties of Sr 2+ and UO 2 2+ ≡(O=U=O) 2+ is not known to any chalcogels known to date. The sequestration of Cs + and Sr 2+ was achieved by the exchange of K + in the amorphous KTMS, and the removal of [O=U 6+ =O] 2+ synergistically involves surface sorption via -S····U 6+ =O 2 2+ covalent interactions and ion-exchange via the hard–soft Lewis acid–base paradigm. Overall, cooperative roles played by the diverse bonding motifs, surface-exposed Lewis basic frameworks, and polarizability of the (poly)sulfides make it an exceptional adsorbent for chemically diverse radioactive species. This finding will guide the design of superior sorbents for chemically distinct metal ion separation.

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

Machine learning assisted derivation of minimal low-energy models for metallic magnets

Abstract We consider the problem of extracting a low-energy spin Hamiltonian from a triangular Kondo Lattice Model (KLM). The non-analytic dependence of the effective spin-spin interactions on the Kondo exchange excludes the use of perturbation theory beyond the second order. We then introduce a Machine Learning (ML) assisted protocol to extract effective two- and four-spin interactions. The resulting spin model reproduces the phase diagram of the original KLM as a function of magnetic field and single-ion anisotropy and reveals the effective four-spin interactions that stabilize the field-induced skyrmion crystal phase. Moreover, this model enables the computation of static and dynamical properties with a much lower numerical cost relative to the original KLM. A comparison of the dynamical spin structure factor in the fully polarized phase computed with both models reveals a good agreement for the magnon dispersion even though this information was not included in the training data set.

Sharma, Vikram (ORCID:0000000189105519)↗
DOE OSTI2014

Four-photon parametric mixing and interaction between filaments

Recently energy exchange between two filaments crossing at small angle and with power slightly above the critical for self-focusing P{sub cr} was experimentally demonstrated. In this paper we present a model describing the process of this transfer through degenerate four-photon parametric mixing. Our model confirms the experimental results that the direction of energy exchange depends on the relative transverse velocity (incident angle), laser intensity and initial distance between the pulses (relative initial phase)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A j eff = 1/2 Kitaev material on the triangular lattice: the case of NaRuO 2

Motivated by recent reports of a quantum-disordered ground state in the triangular lattice compound NaRuO 2 , we derive a j eff = 1/2 magnetic model for this system by means of first-principles calculations. The pseudospin Hamiltonian is dominated by bond-dependent off-diagonal Γ interactions, complemented by a ferromagnetic Heisenberg exchange and a notably antiferromagnetic Kitaev term. In addition to bilinear interactions, we find a sizable four-spin ring exchange contribution with a strongly anisotropic character, which has been so far overlooked when modeling Kitaev materials. The analysis of the magnetic model, based on the minimization of the classical energy and exact diagonalization of the quantum Hamiltonian, points toward the existence of a rather robust easy-plane ferromagnetic order, which cannot be easily destabilized by physically relevant perturbations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Nutrient Cycling at a Coastal Terrestrial‐Aquatic Interface

Abstract The complex interactions among soil, vegetation, and site hydrologic conditions driven by precipitation and tidal cycles control the biogeochemical transformations and bi‐directional exchange of carbon and nutrients across the terrestrial–aquatic interfaces (TAIs) in coastal regions. This study uses a highly mechanistic model, Advanced Terrestrial Simulator (ATS)‐PFLOTRAN, to explore how these interactions affect exchanges of materials and carbon and nitrogen cycling. We used a transect in the Chesapeake Bay region that spans zones of open water, coastal wetland, transition, and upland forest. We designed several simulation scenarios to parse the effects of the individual controlling factors and the sensitivity of carbon cycling to reaction rate parameters derived from laboratory experiments. Our simulations reveal an active zone for carbon cycling under the transition zones between the wetland and the upland. Evapotranspiration is found to enhance the exchange fluxes between the surface and subsurface domains, resulting in a higher dissolved oxygen concentration in the TAIs. The transport of organic carbon derived from plant leaves and roots provide an additional source of organic carbon needed for the aerobic respiration and denitrification processes in the TAIs. The variability in reaction rate parameters associated with microbial activities is also found to play a dominant role in controlling the heterogeneity and dynamics of the simulated redox conditions. This modeling‐focused exploratory study enabled us to better understand the complex interactions among soil, water and microbes that govern the hydro‐biogeochemical processes at the TAIs, which is an important step toward representing coastal ecosystems in larger‐scale Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

44th Annual Anomalous Absorption Conference

Conference Grant Report July 14, 2015 Submitted to the U. S. Department of Energy Attn: Dr. Sean Finnegan By the University of California, San Diego 9500 Gilman Drive La Jolla, California 92093 On behalf of the 44th Annual Anomalous Absorption Conference 8-13 June 2014, in Estes Park, Colorado Support Requested: $10,100 Amount expended: $3,216.14 Performance Period: 1 March 20 14 to 28 February 20 15 Principal Investigator Dr. Farhat Beg Center for Energy Research University of California, San Diego 9500 Gilman Drive La Jolla, California 92093-0417 858-822-1266 (telephone) 858-534-4543 (fax) fbeg@ucsd.edu Administrative Point of Contact: Brandi Pate, 858-534-0851, blpate®ucsd.edu I. Background The forty-fourth Anomalous Absorption Conference was held in Estes Park, Colorado from June 5-8, 2014 (aac2014.ucsd.edu). The first Anomalous Absorption Conference was held in 1971 to assemble experts in the poorly understood area of laser-plasma absorption. The goal of that conference was to address the anomalously large laser absorption seen in plasma experiments with respect to the laser absorption predicted by linear plasma theory. Great progress in this research area has been made in the decades since that first meeting, due in part to the scientific interactions that have occurred annually at this conference. Specifically, this includes the development of nonlinear laser-plasma theory and the simulation of laser interactions with plasmas. Each summer since that first meeting, this week-long conference has been held at unique locations in North America as a scientific forum for intense scientific exchanges relevant to the interaction of laser radiation with plasmas. Responsibility for organizing the conference has traditional rotated each year between the major Inertial Confinement Fusion (ICF) laboratories and universities including LANL, LLNL, LLE, UCLA UC Davis and NRL. As the conference has matured over the past four decades, its technical footprint has expanded beyond ICF-related laser-plasma interactions to encompass closely related technical areas including laser particle acceleration, high-intensity laser effects, short­ pulse laser interactions, PIC and Vlasov/rad-hydro modeling, inertial and magnetic fusion plasmas, advanced plasma diagnostics, alternate ignition schemes, EOS/transport/opacity, and this year, x­ ray free-electron lasers and their applications. The conference continues to be a showcase for the presentation and discussion of the latest developments in these areas. II. Meeting Report The conference was extremely successful with more than one hundred participants. There were ninety-nine (99) abstracts submitted. There were forty-four (44) presentations including eleven (11) invited talks. The following topics were covered: a) Radiation Hydrodynamics b) Implosion Plasma Kinetic Effects c) Alternate Ignition Schemes d) Astrophysical Phenomena e) Opacity/Transport/EOS f) High Power Lasers and Facilities g) High-Intensity Laser-Matter Interactions h) Hydrodynamics and Hydro-instabilities i) Hot Dense Plasma Atomic Processes j) High Energy Density Physics k) Laser Particle Acceleration Physics l) Advanced Plasma Diagnostics m) Advanced light sources and applications Despite significant advertising, there were two students who applied for the travel grants: Charlie Jarrott and Joohwan Kim. The total funds expended were $3,216.14.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Bridge Connectivity Dictates Spin Interactions and Triplet Pair Dynamics in Intramolecular Singlet Fission

Electron spin plays a critical role in determining the structure, dynamics, and reactivities of molecular excited states, including multiexciton processes such as singlet fission. These systems exhibit triplet pair states whose excited state dynamics can be widely tuned through molecular engineering. For example, the electronic coupling between covalently linked chromophores can be readily modulated using chemical bridges to control proximity, quantum interference, or resonance effects. However, less is known about how spin coupling interactions are impacted by chromophore architecture, and how this influences triplet pair recombination dynamics. Here, in this study, we investigate the role of bridge connectivity and chromophore identity in modulating interchromophore exchange and dipolar coupling interactions for a series of pentacene and tetracene dimers bridged by alternant hydrocarbons (phenylene, naphthalene, anthracene). Using both time-resolved electron paramagnetic resonance and transient absorption spectroscopy, we find that the boundedness and recombination pathways of the triplet pair spins are highly sensitive to molecular architecture and chromophore-specific magnetic dipolar interactions. Notably, nominally ferromagnetic and antiferromagnetic eigenstates result in distinct spin state orderings, consistent with predictions from quantum interference-based graphical models. These findings establish new design principles for tuning spin dynamics in iSF materials, with implications for photonic and quantum information applications.

He, Guiying [City Univ. of New York (CUNY), NY (Un↗
DOE OSTI2015

Magnetic leverage effects in amorphous SmCo/CoAlZr heterostructures

Although magnetic heterostructures are the basis of many magnetic technologies, the mechanisms involved in magnetization reversals in such structures are not fully understood, especially in amorphous multilayers. Here, we report on the SmCo/CoAlZr system and exploit resonant magnetic x-ray scattering to probe the element specific magnetization reversals. When combined into a tri-layer structure, two different switching fields and reversal mechanisms are observed for the Sm and Co sub-lattices. We argue that the decoupling of the sub-lattices arises from the local distribution of atomic species within the amorphous matrix leading to a strong magnetic leverage effect and exchange pinning. The decoupling arises due to strong interactions between regions of high Co density which span the interface. The relatively sparse interactions between Sm and Co induce a localized pinning of the Co-rich areas, resulting in an exchange bias in minor loops and an enhanced coercivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Experimental Constraint on an Exotic Spin- and Velocity-Dependent Interaction in the Sub-meV Range of Axion Mass with a Spin-Exchange Relaxation-Free Magnetometer

Here, we conducted a search for an exotic spin- and velocity-dependent interaction for polarized electrons with an experimental approach based on a high-sensitivity spin-exchange relaxation-free (SERF) magnetometer, which serves as both a source of polarized electrons and a magnetic-field sensor. The experiment aims to sensitively detect magnetic-fieldlike effects from the exotic interaction between the polarized electrons in a SERF vapor cell and unpolarized nucleons of a closely located solid-state mass. We report experimental results on the interaction with 82 h of data averaging, which sets an experimental limit on the coupling strength around 10 –19 for the axion mass m a ≲ 10 –3 eV, within the important axion window.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Effect of Secondary Circulations on the Surface–Atmosphere Exchange of Energy at an Isolated Semi-arid Forest

Afforestation in semi-arid regions can potentially enhance the global carbon sink by increasing the terrestrial biomass. However, the survival of planted forests under such extreme environmental conditions is not guaranteed a priori, and critically depends on the surface–atmosphere exchange of energy. Here, we investigate the pine forest Yatir in Israel, an example of a man-made semi-arid ecosystem, by means of large-eddy simulations. We focus on the interaction between surface–atmosphere exchange and secondary circulations that couple the isolated forest to the surrounding shrubland. The large-eddy simulations feature a grid resolution that resolves the forest canopy in several layers, and are initialized by satellite data and Doppler lidar, eddy-covariance and radiosonde measurements. We perform three large-eddy simulations with different geostrophic wind speeds to investigate the influence of those wind speeds on the surface–atmosphere exchange. We reproduce the measured mean updrafts above the forest and mean downdrafts above the shrubland, which increase in strength with decreasing geostrophic wind speed. The largest updrafts emerge above the older, denser part of the forest, triggering secondary circulations. The spatial extent of these circulations does not cover the entire forest area, although we observe a reduced aerodynamic resistance in the regions of updraft. Our simulations indicate that the enhanced surface–atmosphere exchange of the Yatir forest is not sufficient to compensate for the increased net radiation, due to the lower albedo of the forest with respect to the surroundings, resulting in higher air temperatures inside the forest. However, the difference between the forest and shrubland temperatures decreases with increasing geostrophic wind speed due to reduction in the aerodynamic resistance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Approaching quantum anomalous Hall effect in proximity-coupled YIG/graphene/h-BN sandwich structure

Quantum anomalous Hall state is expected to emerge in Dirac electron systems such as graphene under both sufficiently strong exchange and spin-orbit interactions. In pristine graphene, neither interaction exists; however, both interactions can be acquired by coupling graphene to a magnetic insulator as revealed by the anomalous Hall effect. Here, we show enhanced magnetic proximity coupling by sandwiching graphene between a ferrimagnetic insulator yttrium iron garnet (YIG) and hexagonal-boron nitride (h-BN) which also serves as a top gate dielectric. By sweeping the top-gate voltage, we observe Fermi level-dependent anomalous Hall conductance. As the Dirac point is approached from both electron and hole sides, the anomalous Hall conductance reaches ¼ of the quantum anomalous Hall conductance 2e 2 /h. The exchange coupling strength is determined to be as high as 27 meV from the transition temperature of the induced magnetic phase. YIG/graphene/h-BN is an excellent heterostructure for demonstrating proximity-induced interactions in two-dimensional electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Energy characteristics of beam-plasma interaction in a closed volume

Energy exchange between an electron beam and plasma during a beam-plasma discharge in a closed cavity excited by the electron beam is analyzed using computer simulations by the KARAT code. A method allowing one to analyze the beam-plasma interaction in the quasi-steady stage of the discharge is proposed. Qualitative characteristics of energy exchange (such as beam energy losses and the energy distributions of beam electrons and plasma particles leaving the discharge) both during spontaneous discharge excitation and in the presence of initial beam modulation by regular or noiselike signals are determined. The results obtained enable one to estimate the energy characteristics of a plasma processing reactor based on a beam-plasma discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗