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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Magnetovolume Effects in Strongly Correlated Plutonium Phases

Thermodynamic spin fluctuations in strongly correlated plutonium (Pu) phases with exchange and spin–orbit interactions are considered. In α- and δ-Pu phases, the spin fluctuations lead to a negative magnetovolume effect that is determined by the parameter of intermode coupling and depends on features of the electron structure. It is shown that the negative volumetric thermal expansion coefficient of δ-Pu is related to an anomalously strong interaction of spin fluctuation modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Aligned yet large dipoles: a SMEFT study

We study a non-universal flavor scenario at the level of the Standard Model Effective Field Theory, according to which the matrix of Wilson coefficients cuW of an up-type electroweak quark dipole operator is aligned with the up-type Yukawa coupling. Such an alignment usually follows from the assumption of Minimal Flavor Violation (MFV), away from which we step by allowing the entries of cuW to be sizable along the first quark generations. A particular example, which we refer to as “inverse hierarchy MFV”, features Wilson coefficients inversely proportional to quark masses, and arises from BSM models respecting MFV and containing heavy fields that replicate the mass hierarchy of SM quarks. We then analyze the phenomenology driven by cuW at colliders and at lower-energy flavor experiments. We show that precision measurements of the process pp → Wh → γγℓν at FCC-hh could set an upper bound on |cuW| ≲ O (10 -2 )(Λ/TeV) 2 , with Λ the cutoff of the effective field theory. This bound is an order of magnitude stronger than the existing LHC bounds. Moreover, we estimate that Wh → b$\overline{b}$ℓν at HL-LHC could also give competitive bounds. In the low-energy regime, we consider bounds arising from rare kaon decays, which turn out to be loose, |c$_{uW}^{11}$ | < O (1)(Λ/TeV) 2 . We finally demonstrate that our flavor and operator assumptions can be derived from a weakly-coupled UV model, which we choose to simultaneously illustrate the UV origin of inverse hierarchy MFV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Sharp boundaries for the swampland

We reconsider the problem of bounding higher derivative couplings in consistent weakly coupled gravitational theories, starting from general assumptions about analyticity and Regge growth of the S-matrix. Higher derivative couplings are expected to be of order one in the units of the UV cutoff. Our approach justifies this expectation and allows to prove precise bounds on the order one coefficients. Our main tool are dispersive sum rules for the S-matrix. We overcome the difficulties presented by the graviton pole by measuring couplings at small impact parameter, rather than in the forward limit. We illustrate the method in theories containing a massless scalar coupled to gravity, and in theories with maximal supersymmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Colloidal Dispersions of Sterically and Electrostatically Stabilized PbS Quantum Dots: Structure Factors, Second Virial Coefficients, and Film-Forming Properties

Electrostatically stabilized nanocrystals (NCs) and, in particular, quantum dots (QDs) hold promise for forming strongly coupled superlattices due to their compact and electronically conductive surface ligands. However, studies of the colloidal dispersion and interparticle interactions of electrostatically stabilized sub-10 nm NCs have been limited, hindering the optimization of their colloidal stability and self-assembly. In this study, we employed small-angle X-ray scattering (SAXS) experiments to investigate the interparticle interactions and arrangement of PbS QDs with thiostannate ligands (PbS-Sn2S64-) in polar solvents. The study reveals significant deviations from the ideal solution behavior in electrostatically stabilized QD dispersions. Our results demonstrate that PbS-Sn2S64- QDs exhibit long-range interactions within the solvent, in contrast to the short-range steric repulsion characteristic of PbS QDs with oleate ligands (PbS-OA). Introducing highly charged multivalent electrolytes screens electrostatic interactions between charged QDs, reducing the length scale of the repulsive interactions. Furthermore, we calculated the second virial (B2) coefficients from SAXS data, providing insights into how surface chemistry, solvent, and size influence pair potentials. Finally, we explore the influence of long-range interparticle interactions of PbS-Sn2S64- QDs on the morphology of films produced by drying or spin-coating colloidal solutions. The long-range repulsive term of PbS-Sn2S64- QDs promotes the formation of amorphous films, and screening the electrostatic repulsion by the addition of an electrolyte enables the formation of crystalline domains. These findings highlight the critical role of NC-NC interactions in tailoring the properties of functional materials made of colloidal NCs.

SAXS↗
DOE OSTI2020

Coupled Electro-Thermal Analysis of Permanent Magnet Synchronous Motor for Electric Vehicles

Permanent magnet synchronous motors (PMSM) are extensively used in electric vehicles. However, high internal heat generation and inefficient heat dissipation often limit the operational reliability, and longevity of the PMSM. Therefore, proper quantification of heat generation in electric motor and advanced embedded motor cooling techniques remain topics of immense interest. In order to accurately predict electro-magnetic performance, i.e., efficiency, component-wise heat losses and the corresponding temperature distribution of a jacket cooled machine, this paper presents a two-way iteratively coupled electro-thermal modeling framework. Finite element based software Motor-CAD has been utilized for electro-magnetic performance calculation of BMW i3 PMSM. Finite volume based computational fluid dynamics/heat transfer (CFD/HT) software ANSYS® FLUENT® has been employed to simulate the temperature distribution of the PMSM, using the electro-magnetic losses as heat input. Computed heat losses, stator, winding, rotor, and magnet temperatures are utilized as coupling parameters between the electro-magnetic and thermal models. A conventional one-way coupling algorithm has also been developed and compared to the newly proposed two-way coupling algorithm. Numerical results confirm that at high current density, one-way coupling algorithm significantly over-predicts the motor temperature compared to the two-way algorithm. A comprehensive analysis has been carried out to characterize the influences of current density, speed, and forced convection heat transfer coefficient on the heat losses, overall efficiency, and maximum temperature of the PMSM. Lastly, an efficiency map has been interpreted from the coupled electro-magnetic simulation.

42 ENGINEERING↗
DOE OSTI2022

Rashba effects in lead-free ferroelectric semiconductor [CH 3 PH 3 ]SnBr 3

Here, first-principles density functional theory computations are used to predict Rashba effects cofunctional with ferroelectricity in a recently synthesized lead-free hybrid organic-inorganic perovskite MPSnBr 3 (MP=methylphosphonium, [CH 3 PH 3 ] + ). The ground state of the material is polar monoclinic with calculated spontaneous polarization of 3.01 µC/cm 2 . It exhibits near band edges spin-splitting of up to 3.3 meV and Rashba coefficient up to 0.62 eV Å. The spin textures have different topology in the conduction and valence band, which originates from the difference in the spin-momentum coupling strengths. They occur in two orthogonal planes of the Brillouin zone and are coupled to the direction of spontaneous polarization. These features persist at a finite temperature of 293 K. At 333 K, that is above monoclinic to orthorhombic phase transition, spontaneous polarization is reduced to 0.15 µC/cm 2 , while the maximum spin splitting and Rashba coefficient reduce slightly to the value of 2.9 meV and 0.41 eV Å, respectively. The spin textures remain coupled with the polarization direction. We investigate the dependence of the aforementioned properties on the choice of computational methodology to extend the first-principles predictions to include finite temperature effects. We find that the predictions are sensitive to the methodology. Our study reveals the potential of MPSnBr 3 for low-temperature applications in spintronics and quantum computing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Impact of Lateral Mixing in the Ocean on El Nino in a Suite of Fully Coupled Climate Models

Abstract We examine the dependence of the amplitude of the El Nino‐Southern Oscillation (ENSO) on the mixing coefficient parameterizing the lateral mixing of tracers (A Redi ) The value of this coefficient is very uncertain, ranging in Earth System Models between a few hundred and a few thousand m 2 s −1 , with some observational estimates showing even higher values. A suite of simulations is made with two spatially varying distributions of A Redi derived from satellite observations as well as four simulations where a spatially constant A Redi is varied over a factor of 6. Surprisingly, larger values of A Redi result in stronger ENSO variability despite the higher mixing coefficients producing more efficient lateral diffusive damping of anomalies. This is because lateral mixing also warms the cold tongue, increasing vertical temperature gradients and decreasing horizontal temperature gradients. Larger vertical temperature gradients make sea surface temperatures more responsive to atmospheric forcing, while smaller horizontal temperature gradients shift the location of convection and make the atmosphere more responsive to sea surface temperature anomalies. The last effect holds across simulations as well as within individual simulations and thus also helps to explain interdecadal variability in ENSO amplitude. By contrast, a previously proposed anticorrelation between the amplitude interannual and annual variability does not hold across simulations, although it does hold within simulations. The propagation of thermocline depth anomalies is relatively insensitive to the value of A Redi . Properly specifying the lateral mixing along the equator (including distinguishing the impacts of subgridscale turbulence and tropical instability waves) appears essential to simulating ENSO.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

The effect of solidity on the performance of H-rotor Darrieus turbine

Utilization of wind energy has been investigated for a long period of time by different researchers in different ways. Out of which, the Horizontal Axis Wind Turbine and the Vertical Axis Wind Turbine have now advanced design, but still there is scope to improve their efficiency. The Vertical Axis Wind Turbine (VAWT) has the advantage over Horizontal Axis Wind Turbine (HAWT) for working on omnidirectional air flow without any extra control system. A modified H-rotor Darrieus type VAWT is analysed in this paper, which is a lift based wind turbine. The effect of solidity (i.e. chord length, no. of blades) on power coefficient (C{sub P}) of H-rotor for different tip speed ratios is numerically investigated. The study is conducted using time dependent RANS equations using SST k-ω model. SIMPLE scheme is used as pressure-velocity coupling and in all cases, the second order upwind discretization scheme is chosen for getting more accurate solution. In results, different parameters are compared, which depict the performance of the modified H-rotor Darrieus type VAWT. Double layered H-rotor having inner layer blades with longer chord gives higher power coefficient than those have inner layer blades with smaller chord.

17 WIND ENERGY↗
DOE OSTI2018

Relativistic quasiparticle band structures of Mg 2 Si, Mg 2 Ge, and Mg 2 Sn: Consistent parameterization and prediction of Seebeck coefficients

We apply density functional and many-body perturbation theory calculations to consistently determine and parameterize the relativistic quasiparticle band structures of Mg 2 Si, Mg 2 Ge, and Mg 2 Sn, and predict the Seebeck coefficient as a function of doping and temperature. The quasiparticle band gaps, including spin-orbit coupling effects, are determined to be 0.728 eV, 0.555 eV, and 0.142 eV for Mg 2 Si, Mg 2 Ge, and Mg 2 Sn, respectively. The inclusion of the semicore electrons of Mg, Ge, and Sn in the valence is found to be crucial for the accurate determination of the band gaps of Mg 2 Ge and Mg 2 Sn. We also developed a Luttinger-Kohn Hamiltonian and determined a set of band parameters to model the near-edge relativistic quasiparticle band structure consistently for all three compounds that can be applied for thermoelectric device simulations. Our calculated values for the Seebeck coefficient of all three compounds are in good agreement with the available experimental data for a broad range of temperatures and carrier concentrations. Our findings suggest that quasiparticle corrections are necessary for the accurate determination of Seebeck coefficients at high temperatures at which bipolar transport becomes important.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Strain in Metal Halide Perovskite Thin Films - Interfacial Mechanical Coupling

Hybrid organic−inorganic metal halide perovskites (MHPs) are promising semiconductors for photovoltaics and optoelectronics, but their commercial viability is limited by instability, particularly strain induced by mismatch in coefficients of thermal expansion (CTE) between the perovskite film and substrate. Here, we investigate strain development and relaxation in MHP thin films using in situ bending and Grazing Incidence Wide-Angle X-ray Scattering (GIWAXS). We quantify the film− substrate interfacial mechanical coupling and identify interfacial slippage beyond a critical strain (∼0.4%), with Br-2PACz exhibiting comparatively stronger interfacial mechanical coupling among common interface modifiers. Time-resolved GIWAXS reveals reversible macrostrain during thermal cycling driven by CTE mismatch. Leveraging this behavior, we introduce a prestrain process that induces persistent compressive strain after cooling, with partial relaxation over time. These results provide insight into interfacial mechanical coupling and strain dynamics, offering a framework for strain engineering in perovskite devices.

metals↗
DOE OSTI2025

Optimizing energy yield of monolithic perovskite/silicon tandem solar cells in real-world Conditions: The impact of luminescent coupling

Efficient light management is key to maximizing power conversion efficiency (PCE) in monolithic perovskite/silicon tandem solar cells. Achieving peak efficiency requires closely matched current generation in all junctions, especially in integrated configurations. However, real-world conditions vary significantly due to factors such as sunlight spectrum, diffuse-to-direct sunlight ratio, angular distribution of light, subcell temperature coefficients, and ground reflection. This study introduces a comprehensive optical and device simulation to optimize perovskite/silicon tandem cells, considering experimental luminescent coupling (LC) efficiency and its dependence on working conditions, alongside variations in radiative recombination, effect of temperature on absorptivity spectra, and cloud cover. Our results show potential energy yield improvements of up to 1.4 % with LC, based on current perovskite radiative recombination records, and up to 4 % with direct bandgap materials. Although radiative recombination's dependence on excitation intensity reduces output power and requires thicker absorbers, LC compensates for these losses. LC also lowers the optimized bandgap for the perovskite top cell from 1.72 eV to 1.64–1.68 eV, or even lower in regions with redshifted irradiance. Additionally, optimization revealed that thinner silicon bottom cells require a higher perovskite top cell bandgap, impacting the balance between fabrication cost and cell stability.

14 SOLAR ENERGY↗
DOE OSTI2019

Adding new branches to the “Christmas tree” of the quasinormal spectrum of black branes

In holography, quasinormal spectra of black branes coincide with the poles of retarded finite-temperature correlation functions of a dual quantum field theory in the limit of infinite number of relevant degrees of freedom such as colours. For asymptotically antide Sitter backgrounds, the spectra form a characteristic pattern in the complex frequency plane, colloquially known as the “Christmas tree”. At infinite coupling, the tree has only one pair of branches. At large but finite coupling, the branches become more dense and lift up towards the real axis, consistent with the expectation of forming a branch cut in the limit of zero coupling. However, it is known that at zero coupling, the corresponding correlators generically have not one but multiple branch cuts separated by intervals proportional to the Matsubara frequency. This suggests the existence of multiple branches of the “Christmas tree” spectrum in dual gravity. In this note, we show numerically how these additional branches of the spectrum can emerge from the dual gravitational action with higher-derivative terms. This phenomenon appears to be robust, yet, reproducing the expected weak coupling behaviour of the correlators quantitatively implies the existence of certain constraints on the coefficients of the higher-derivative terms of the dual gravity theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Anisotropic flow of identified hadrons in $\mathrm{X}$e-$\mathrm{X}$e collisions at $\sqrt{s_{NN}}$ = 5.44 $\mathrm{T}$e$\mathrm{V}$

Measurements of elliptic (v 2 ) and triangular (v 3 ) flow coefficients of π ± , K ± , $p+\bar{p}$, $K$$^{0}_{S}$, and $Λ+\bar{Λ}$ obtained with the scalar product method in Xe-Xe collisions at $\sqrt{s_{NN}}$ = 5.44 TeV are presented. The results are obtained in the rapidity range |y| < 0.5 and reported as a function of transverse momentum, p T , for several collision centrality classes. The flow coefficients exhibit a particle mass dependence for p T < 3 GeV/c, while a grouping according to particle type (i.e., meson and baryon) is found at intermediate transverse momenta (3 < p T < 8 GeV/c). The magnitude of the baryon v 2 is larger than that of mesons up to p T = 6 GeV/c. The centrality dependence of the shape evolution of the p T -differential v 2 is studied for the various hadron species. The v 2 coefficients of π ± , K ± , and $p+\bar{p}$ are reproduced by MUSIC hydrodynamic calculations coupled to a hadronic cascade model (UrQMD) for p T < 1 GeV/c. A comparison with v n measurements in the corresponding centrality intervals in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV yields an enhanced v 2 in central collisions and diminished value in semicentral collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Solubilities of six lithium salts in five non-aqueous solvents and in a few of their binary mixtures

Solubilities were measured from 25 to 45 °C for six lithium salts (LiF, LiCl, LiBr, LiNO 3 , LiTFSI and LiPF 6 ) in five pure non–aqueous solvents (ethanol, acetonitrile, dimethyl carbonate, dimethyl sulfoxide and propylene carbonate) and in a few of their binary mixtures (ethanol + DMSO, DMC + DMSO and DMC + PC). The experimental method uses a Varian inductively–coupled plasma–optical–emission spectrometer (ICP–OES). Solubilities increase with rising temperature. At a given temperature, LiNO 3 shows the highest solubility in all solvents. Salt solubilities follow the order LiNO 3 > LiTFSI > LiBr > LiCl > LiPF 6 > LiF. The dissolving abilities of the solvents are in the order ethanol > DMSO > acetonitrile > PC > DMC. Finally, coupled with the salt's melting temperature and enthalpy of fusion, liquid–phase activity coefficients for salts were obtained from the solubility data.

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

Nature of polariton transport in a Fabry-Perot cavity

Fabry-Perot microcavities can strongly enhance interactions between light and molecules, leading to the formation of hybrid light-matter states known as polaritons. Polaritons possess much smaller effective masses and much larger group velocities when the molecules are resonant with cavity modes that have finite (nonzero) in-plane wave vectors, giving rise to the possibilities of long-range and ultrafast ballistic transport. In this paper, we present the results of numerical simulations of the ultrafast ballistic transport phenomenon in real space and time during and after initialization with a short, spatially localized pulse. Here, we address this problem with two approaches: the standard transfer-matrix method (TMM) for planar structures and a second simulation based on the numerical solution of the Maxwell-Bloch equations that can be used for general configurations (complex metasurfaces, for instance) and excitation modes. The agreement between the TMM and the full numerical calculation with the Maxwell-Bloch equations when applied to multilayer planar configurations provides proof of the validity of both approaches for the present analyses. Overall, we find that the transport of the molecular excitons inside the cavity synchronize with the evolution of the enhanced electromagnetic field inside the cavity. Moreover, the synchronized transport rate is in good agreement with the group velocities predicted from a calculated dispersion relation across a wide range of frequencies. Finally, we relate the group velocity to the Hopfield coefficient obtained from quantum modeling and suggest that the dependence of light-matter coupling on the in-plane wave vector can be an important but overlooked factor for understanding the transport behavior of polaritons. These simulations provide an intuitive tool for understanding the collective motion of light and excitons and helps us to better understand how experimental observations of polaritons should be interpreted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Comprehensive analysis of the optical Kerr coefficient of graphene

We present a comprehensive analysis of the nonlinear optical Kerr effect in graphene. We directly solve the S-matrix element to calculate the absorption rate, utilizing the Volkov-Keldysh-type crystal wave functions. We then convert to the nonlinear refractive index coefficients through the Kramers-Kronig relation. In this formalism, the source of Kerr nonlinearity is the interplay of optical fields that cooperatively drive the transition from valence to conduction band. This formalism makes it possible to identify and compute the rates of distinct nonlinear processes that contribute to the Kerr nonlinear refractive index coefficient. The four identified mechanisms are two-photon absorption, Raman transition, self-coupling, and quadratic ac Stark effect. As a result, we present a comparison of our theory with recent experimental and theoretical results.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Three-body Faddeev equations in two-particle Alt-Grassberger-Sandhas form with Distorted-Wave-Born-approximation amplitudes as effective potentials

A(d, p)B reactions on heavier nuclei are peripheral at sub-Coulomb energies and can be peripheral even at energies above the Coulomb barrier due to the presence of the distorted waves in the initial and final channels. Usually, to analyze such reactions the distorted-wave-Born-approximation (DWBA) is used. The DWBA amplitude for peripheral reactions is parametrized in terms of the asymptotic normalization coefficient (ANC) of the bound state B = (n A). However, in the DWBA, the coupling of the different channels is not taken into account explicitly. The three-body Faddeev equations written as the two-particle Alt-Grassberger-Sandhas (AGS) equations are very suitable for the analysis of the A(d, p)B reactions because they take into account explicitly the coupling of the different channels. It is well known that the overall normalization of the DWBA amplitude or even of the more advanced continuum-discretized coupled channels (CDCC) amplitude for peripheral reactions (both sub-Coulomb and above the Coulomb barrier) is determined by the ANC. However, it is not apparent that it is the case for the AGS solution due to the coupling of the (d, p) channel to other channels. In this paper, it is proved that the sub-Coulomb A(d, p)B reaction amplitude, which is a solution of the two-body AGS equations, is peripheral and is parametrized in terms of the ANC of the bound state B = (nA) if the corresponding DWBA amplitude is peripheral. Both nonlocal separable and local nuclear interaction potentials between the constituent particles are considered. To prove the peripheral character of the AGS amplitude for the sub-Coulomb A(d, p)B reactions the effective potentials are expressed in terms of the corresponding sub-Coulomb DWBA amplitudes of the different channels. The analysis of the A(d, p)B reactions above the Coulomb barrier requires the inclusion of the optical potentials. Hence, to analyze such reactions, the AGS equations are generalized by including the optical nuclear potentials in the same manner as it is done in the DWBA. The obtained AGS equations contain the DWBA effective potentials with distorted waves generated by the sum of the nuclear optical and the channel Coulomb potentials. It is shown that if the DWBA amplitude is peripheral than it is also the case for the AGS amplitude, which is also parametrized in terms of the ANC of the bound state B = (nA). Furthermore, the inclusion of the coupling of the different channels in the AGS formalism allows one to improve the treatment of the peripheral sub-Coulomb and above the Coulomb (d, p) reactions compared to the DWBA and CDCC method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

On the Stability of Power Transmission Systems Under Persistent Inverter Attacks: A Bi-Linear Matrix Approach

We investigate the stability and robustness properties of a power transmission system under persistent deceiving attacks on inverter-interfaced energy resources. The attacks can corrupt the damping coefficients in the inverters' controllers and measurements of the frequency at the points of coupling. Leveraging tools from hybrid dynamical systems theory, we characterize a broad family of persistent (and not necessarily periodic) attacks acting on the inverters, under which the stability properties of the transmission system can be shown to not be compromised. To address potentially conservative conditions identified through conventional bounding techniques, sufficient conditions on the average activation time of the attacks are identified via Lyapunov theory, as well as the formulation and solution of a class of bilinear matrix inequalities (BMI). The results are obtained for constant and slowly time-varying loads via input-to-state stability (ISS) tools. Numerical simulations on the IEEE 39-bus test system are also presented.

24 POWER TRANSMISSION AND DISTRIBUTION↗