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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Long-range optical coupling with epsilon-near-zero materials

Long-range resonant quantum tunneling of electrons happens across potential barriers when the wavefunction interferes constructively outside the barrier. Here we demonstrate an analogy in optical systems based on epsilon-near-zero materials, achieving phase-modulated, long-range optical interactions between transparent semiconducting oxide layers beyond the evanescent photonic coupling. Distinct from weak thin-film interference, intense electromagnetic fields confined within the epsilon-near-zero thin films show anti-correlated intensity oscillations as a function of interlayer separation up to hundreds of microns. The oscillatory, anti-correlated electromagnetic field intensities were probed by second harmonic generation from wedged indium tin oxide multilayers. Such a system that hosts subwavelength mode footprint and simultaneously long-range radiative coupling offers prospects for long-distance optical communication, large-scale photonic circuits, and hybrid quantum photonic systems.

Wang, Danqing [Fudan University, Shanghai (China);↗
DOE OSTI2019

Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field

Molecular polarization at aqueous interfaces involves fast degrees of freedom that are often averaged-out in atomistic-modeling approaches. The resulting effective interactions depend on a specific environment, making explicit account of molecular polarizability particularly important in solutions with pronounced anisotropic perturbations, including solid/liquid interfaces and external fields. Our work concerns polarizability effects in nanoscale confinements under electric field, open to an unperturbed bulk environment. We model aqueous molecules and ions in hydrophobic pores using the Gaussian-charge-on-spring BK3-AH representation. This involves nontrivial methodology developments in expanded ensemble Monte Carlo simulations for open systems with long-ranged multibody interactions and necessitates further improvements for efficient modeling of polarizable ions. Structural differences between fixed-charge and polarizable models were captured in molecular dynamics simulations for a set of closed systems. Our open ensemble results with the BK3 model in neat-aqueous systems capture the ∼10% reduction of molecular dipoles within the surface layer near the hydrophobic pore walls in analogy to reported quantum mechanical calculations at water/vapor interfaces. The polarizability affects the interfacial dielectric behavior and weakens the electric-field dependence of water absorption at pragmatically relevant porosities. We observe moderate changes in thermodynamic properties and atom and charged-site spatial distributions; the Gaussian distribution of mobile charges on water and ions in the polarizable model shifts the density amplitudes and blurs the charge-layering effects associated with increased ion absorption. The use of polarizable force field indicates an enhanced response of interfacial ion distributions to applied electric field, a feature potentially important for in silico modeling of electric double layer capacitors.

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

Strong attractions and repulsions mediated by monovalent salts

Significance The physical properties of proteins and polyions in electrolyte solutions are of crucial importance for understanding biological processes and for controlling biotechnological processes. The concentration of salt controls the range and strength of the interactions in these complex electrolytes. Here, multiscale coarse-grained molecular dynamics simulations reveal long-range interactions between nanoparticles in aqueous solutions at high monovalent salt concentrations. The simulations explain the crystallization of nanoparticles even when they are strongly charged and explain the reentrant attractive to repulsive to attractive interactions as the nanoparticle charge density increases in high monovalent salt-concentration conditions.

Li, Yaohua↗
DOE OSTI2025

Automated workflow for non-empirical Wannier-localized optimal tuning of range-separated hybrid functionals

Here, we introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps, band structures, and optical spectra for bulk and 2D semiconductors and insulators. Our workflow automatically and efficiently determines the WOT-SRSH functional parameters for a given crystal structure and composition, approximately enforcing the correct screened long-range Coulomb interaction and an ionization potential ansatz. In contrast to previous manual tuning approaches, our tuning procedure relies on a new search algorithm that only requires a few hybrid functional calculations with minimal user input. We demonstrate our workflow on 23 previously studied semiconductors and insulators, reporting the same high level of accuracy. By automating the tuning process and improving its computational efficiency, the approach outlined here enables applications of the WOT-SRSH functional to compute spectroscopic and optoelectronic properties for a wide range of materials.

Gant, Stephen E. [University of California, Berkel↗
DOE OSTI2026

Influence of Markovianity and self-consistency on time-resolved spectral functions of driven quantum systems

We present a systematic comparison of the real-time Dyson expansion (RTDE) with established nonequilibrium Green's function (GF) approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics, time-off-diagonal GFs, and time-resolved photoemission spectra, we benchmark RTDE against fully self-consistent Kadanoff-Baym equation (KBE) calculations, the generalized Kadanoff-Baym ansatz, and exact diagonalization for small systems using second-order many-body perturbation theory. Using a driven two-band Hubbard model, we show that mean-field single-particle density matrix trajectories provide a reliable baseline for RTDE across a broad range of interaction strengths and excited-carrier populations. Further, RTDE accurately captures correlation effects in the GFs, including long-lived oscillations and revivals that are strongly suppressed by the overdamping inherent to self-consistent KBE schemes. As a consequence, RTDE resolves rich nonequilibrium spectral structure in time-resolved photoemission, such as interaction- and population-dependent quasiparticle splittings and band gap renormalization, which are largely washed out in self-consistent approaches yet are present in exact solutions. Furthermore, our results demonstrate that RTDE bridges the gap between mean-field propagation and full two-time KBE simulations, retaining favorable linear scaling while capturing essential dynamical correlations relevant for ultrafast spectroscopy.

Electronic structure↗
DOE OSTI2023

Scalar Co-SIMP dark matter: models and sensitivities

In this work, we present UV completions of the recently proposed number-changing Co-SIMP freeze-out mechanism. In contrast to the standard cannibalistic-type dark matter picture that occurs entirely in the dark sector, the 3 → 2 process setting the relic abundance in this case requires one Standard Model particle in the initial and final states. This prevents the dark sector from overheating and leads to rich experimental signatures. We generate the Co-SIMP interaction with a dark sector consisting of two scalars, with the mediator coupling to either nucleons or electrons. In either case, the dark matter candidate is naturally light : nucleophilic interactions favor the sub-GeV mass range and leptophilic interactions favor the sub-MeV mass range. Viable thermal models in these lighter mass regimes are particularly intriguing to study at this time, as new developments in low-threshold detector technologies will begin probing this region of parameter space. While particles in the sub-MeV regime can potentially impact light element formation and CMB decoupling, we show that a late-time phase transition opens up large fractions of parameter space. These thermal light dark matter models can instead be tested with dedicated experiments. We discuss the viable parameter space in each scenario in light of the current sensitivity of various experimental probes and projected future reach.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Quasicubic model for metal halide perovskite nanocrystals

In this work, we present an analysis of quantum confinement of carriers and excitons, and exciton fine structure, in metal halide perovskite (MHP) nanocrystals (NCs). Starting with coupled-band k · P theory, we derive a nonparabolic effective mass model for the exciton energies in MHP NCs valid for the full size range from the strong to the weak confinement limits. We illustrate the application of the model to CsPbBr 3 NCs and compare the theory against published absorption data, finding excellent agreement. We then apply the theory of electron-hole exchange, including both short- and long-range exchange interactions, to develop a model for the exciton fine structure. We develop an analytical quasicubic model for the effect of tetragonal and orthorhombic lattice distortions on the exchange-related exciton fine structure in CsPbBr 3 , as well as some hybrid organic MHPs of recent interest, including formamidinium lead bromide (FAPbBr 3 ) and methylammonium lead iodide (MAPbI3). Testing the predictions of the quasicubic model using hybrid density functional theory (DFT) calculations, we find qualitative agreement in tetragonal MHPs but significant disagreement in the orthorhombic modifications. Moreover, the quasicubic model fails to correctly describe the exciton oscillator strength and with it the long-range exchange corrections in these systems. Introducing the effect of NC shape anisotropy and possible Rashba terms into the model, we illustrate the calculation of the exciton fine structure in CsPbBr 3 NCs based on the results of the DFT calculations and examine the effect of Rashba terms and shape anisotropy on the calculated fine structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Accurate spatiotemporal predictions of daily stream temperature from statistical models accounting for interactions between climate and landscape

Spatial and temporal patterns in stream temperature are primary factors determining species composition, diversity and productivity in stream ecosystems. The availability of spatially and temporally continuous estimates of stream temperature would improve the ability of biologists to fully explore the effects of stream temperature on biota. Most statistical stream temperature modeling techniques are limited in their ability to account for the influence of variables changing across spatial and temporal gradients. We identified and described important interactions between climate and spatial variables that approximate mechanistic controls on spatiotemporal patterns in stream temperature. With identified relationships we formed models to generate reach-scale basin-wide spatially and temporally continuous predictions of daily mean stream temperature in four Columbia River tributaries watersheds of the Pacific Northwest, USA. Models were validated with a testing dataset composed of completely distinct sites and measurements from different years. While some patterns in residuals remained, testing dataset predictions of selected models demonstrated high accuracy and precision (averaged RMSE for each watershed ranged from 0.85–1.54 °C) and was only 17% higher on average than training dataset prediction error. Aggregating daily predictions to monthly predictions of mean stream temperature reduced prediction error by an average of 23%. The accuracy of predictions was largely consistent across diverse climate years, demonstrating the ability of the models to capture the influences of interannual climatic variability and extend predictions to timeframes with limited temperature logger data. Results suggest that the inclusion of a range of interactions between spatial and climatic variables can approximate dynamic mechanistic controls on stream temperatures.

Siegel, Jared E.↗
DOE OSTI2017

Chiral effective theory of dark matter direct detection

We present the effective field theory for dark matter interactions with the visible sector that is valid at scales of O(1 GeV). Starting with an effective theory describing the interactions of fermionic and scalar dark matter with quarks, gluons and photons via higher dimension operators that would arise from dimension-five and dimension-six operators above electroweak scale, we perform a nonperturbative matching onto a heavy baryon chiral perturbation theory that describes dark matter interactions with light mesons and nucleons. This is then used to obtain the coefficients of the nuclear response functions using a chiral effective theory description of nuclear forces. Our results consistently keep the leading contributions in chiral counting for each of the initial Wilson coefficients.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn 84 } Torus

The single-molecule magnet {Mn 84 } is a challenge to theory because of its high nuclearity. Here, we directly compute two experimentally accessible observables, the field-dependent magnetization up to 75 T and the temperature-dependent heat capacity, using parameter-free theory. In particular, we use first-principles calculations to derive short- and long-range exchange interactions and compute the exact partition function of the resulting classical Potts and Ising spin models for all 84 Mn S = 2 spins to obtain observables. The latter computation is made possible by using hyperoptimized tensor network contractions, a technique developed to simulate quantum supremacy circuits. We also synthesize the magnet and measure its heat capacity and magnetization, observing qualitative agreement between theory and experiment and identifying an unusual bump in the heat capacity and a plateau in the magnetization. Our work also identifies some limitations of current theoretical modeling in large magnets, such as sensitivity to small, long-range exchange couplings.

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

Hydration effects on the electronic properties of eumelanin building blocks

Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

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

Dynamic electron correlations with charge order wavelength along all directions in the copper oxide plane

In strongly correlated systems the strength of Coulomb interactions between electrons, relative to their kinetic energy, plays a central role in determining their emergent quantum mechanical phases. We perform resonant x-ray scattering on Bi 2 Sr 2 CaCu 2 O 8+δ , a prototypical cuprate superconductor, to probe electronic correlations within the CuO 2 plane. We discover a dynamic quasi-circular pattern in the x-y scattering plane with a radius that matches the wave vector magnitude of the well-known static charge order. Along with doping- and temperature-dependent measurements, our experiments reveal a picture of charge order competing with superconductivity where short-range domains along x and y can dynamically rotate into any other in-plane direction. This quasi-circular spectrum, a hallmark of Brazovskii-type fluctuations, has immediate consequences to our understanding of rotational and translational symmetry breaking in the cuprates. We discuss how the combination of short- and long-range Coulomb interactions results in an effective non-monotonic potential that may determine the quasi-circular pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Elastically mediated interactions between grain boundaries and precipitates in two-phase coherent solids

In this work, we investigate analytically and numerically the interaction between grain boundaries and second phase precipitates in two-phase coherent solids in the presence of misfit strain. Our numerical study uses amplitude equations that describe the interaction of composition and stress [R. Spatschek and A. Karma, Phys. Rev. B 81, 214201 (2010)] and free-energies corresponding to two-dimensional hexagonal and three-dimensional BCC crystal structures that exhibit isotropic and anisotropic elastic properties, respectively. We consider two experimentally motivated geometries where (i) a lamellar precipitate nucleates along a planar grain boundary that is centered inside the precipitate, and (ii) a circular precipitate nucleates inside a grain at a finite distance to an initially planar grain boundary. For the first geometry, we find that the grain boundary becomes morphologically unstable due to the combination of long-range elastic interaction between the grain boundary and compositional domain boundaries, and shear-coupled grain boundary motion. We characterize this instability analytically by extending the linear stability analysis carried out recently [P.-A. Geslin, Y.-C. Xu, and A. Karma, Phys. Rev. Lett. 114, 105501 (2015)] to the more general case of elastic anisotropy. The analysis predicts that elastic anisotropy hinders but does not suppress the instability. Simulations also reveal that, in a well-developed nonlinear regime, this instability can lead to the break-up of low-angle grain boundaries when the misfit strain exceeds a threshold that depends on the grain boundary misorientation. For the second geometry, simulations show that the elastic interaction between an initially planar grain boundary and an adjacent circular precipitate causes the precipitate to migrate to and anchor at the grain boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

GRB 090510: a genuine short GRB from a binary neutron star coalescing into a Kerr-Newman black hole

In a new classification of merging binary neutron stars (NSs) we separate short gamma-ray bursts (GRBs) into two subclasses. The ones with E{sub iso}≲10{sup 52} erg coalesce to form a massive NS and are indicated as short gamma-ray flashes (S-GRFs). The hardest, with E{sub iso}≳10{sup 52} erg, coalesce to form a black hole (BH) and are indicated as genuine short GRBs (S-GRBs). Within the fireshell model, S-GRBs exhibit three different components: the proper GRB (P-GRB) emission, observed at the transparency of a self-accelerating baryon-e{sup +}e{sup −} plasma; the prompt emission, originating from the interaction of the accelerated baryons with the circumburst medium; and the high-energy (GeV) emission, observed after the P-GRB and indicating the formation of a BH. GRB 090510 gives the first evidence for the formation of a Kerr BH or, possibly, a Kerr–Newman BH. Its P-GRB spectrum can be fitted by a convolution of thermal spectra whose origin can be traced back to an axially symmetric dyadotorus. A large value of the angular momentum of the newborn BH is consistent with the large energetics of this S-GRB, which reach in the 1–10,000 keV range E{sub iso}=(3.95±0.21)×10{sup 52} erg and in the 0.1–100 GeV range E{sub LAT}=(5.78±0.60)×10{sup 52} erg, the most energetic GeV emission ever observed in S-GRBs. The theoretical redshift z{sub th}=0.75±0.17 that we derive from the fireshell theory is consistent with the spectroscopic measurement z=0.903±0.003, showing the self-consistency of the theoretical approach. All S-GRBs exhibit GeV emission, when inside the Fermi-LAT field of view, unlike S-GRFs, which never evidence it. The GeV emission appears to be the discriminant for the formation of a BH in GRBs, confirmed by their observed overall energetics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Diffusion Monte Carlo study of strongly interacting two-dimensional Fermi gases

Ultracold atomic Fermi gases have been a popular topic of research, with attention being paid recently to two-dimensional (2D) gases. In this work, we perform T=0 ab initio diffusion Monte Carlo calculations for a strongly interacting two-component Fermi gas confined to two dimensions. We first go over finite-size systems and the connection to the thermodynamic limit. After that, we illustrate pertinent 2D scattering physics and properties of the wave function. We then show energy results for the strong-coupling crossover, in between the Bose-Einstein condensation (BEC) and Bardeen-Cooper-Schrieffer (BCS) regimes. Our energy results for the BEC-BCS crossover are parametrized to produce an equation of state, which is used to determine Tan's contact. We carry out a detailed comparison with other microscopic results. Lastly, we calculate the pairing gap for a range of interaction strengths in the strong coupling regime, following from variationally optimized many-body wave functions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Toward observation of three-nucleon short-range correlations in high- Q 2 A ( e , e ' ) X reactions

Here, we present a detailed study of the kinematical and dynamical conditions necessary for probing highly elusive three-nucleon short-range correlations (3N-SRCs) in nuclei through inclusive electron scattering. The kinematic requirements that should be satisfied in order to isolate 3N-SRCs in inclusive processes are derived. We demonstrate that a sequence of two short-range NN interactions is the main mechanism for 3N-SRCs in such processes. With this mechanism we predict a quadratic dependence of the cross section ratios of nuclei to 3 He in the 3N-SRC region to the same ratio measured in the 2N-SRC domain. An extended analysis of the available data which satisfies the required 3N-SRC kinematical conditions is presented. This analysis reveals tantalizing signatures of the scaling associated with the onset of 3N-SRC dominance. The same data are also consistent with the prediction of the quadratic relation between the ratios measured in the 3N- and 2N-SRC regions for nuclei ranging 4≤A≤197. This agreement made it possible to extract a 3 ⁡(A), the probability of 3N-SRCs relative to the A=3 nucleus. We find a 3 ⁡(A) to be significantly larger in magnitude than the analogous parameter, a 2 ⁡(A), for 2N-SRCs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Nonthermal dark matter and the top polarization at collider

We discuss the characteristic collider signatures, in particular a highly polarized resonant single-top channel for a minimal color triplet extension to the Standard Model. This extension provides baryogensis and a non-thermal production history of a dark matter candidate. We further discuss the implementation of both completely left and right-handed chiral interaction in the model and the difference in phenomenology between the two scenarios. If the color triplets are isospin singlets, the dark matter candidate mass is 1 GeV and the single-top quarks are strictly right-handed polarized. Alternatively, the isospin-doublet color triplets lead to strictly left-handed single top events and a more extended particle spectrum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Search for magnetic inelastic dark matter with XENON100

We present the first search for dark matter-induced delayed coincidence signals in a dual-phase xenon time projection chamber, using the 224.6 live days of the XENON100 science run II. This very distinct signature is predicted in the framework of magnetic inelastic dark matter which has been proposed to reconcile the modulation signal reported by the DAMA/LIBRA collaboration with the null results from other direct detection experiments. No candidate event has been found in the region of interest and upper limits on the WIMP's magnetic dipole moment are derived. The scenarios proposed to explain the DAMA/LIBRA modulation signal by magnetic inelastic dark matter interactions of WIMPs with masses of 58.0 GeV/c{sup 2} and 122.7 GeV/c{sup 2} are excluded at 3.3 σ and 9.3 σ, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗