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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Extraordinary Hall effect and universal scaling in Fe{sub x}(ZnO){sub 1–x} granular thin films at room temperature

On the benefit of the concept of the so-called diluted magnetic oxides, Fe{sub x}(ZnO){sub 1–x} (x = 0.50–0.85) granular thin films with different thickness through 2D and 3D percolation region were prepared by ion beam assisted deposition. All samples are ferromagnetic at room-temperature due to the ferromagnetic nature of the Fe-doped ZnO matrix, which is quite different from the superparamagnetic behavior in the insulator-matrix based granular films. Along with decreasing thickness, the Hall coefficient R{sub S} is largely enhanced. The maximum R{sub S} reaches 4.27 × 10{sup −7} m{sup 3}/C in ∼2.8 nm Fe{sub 0.6}(ZnO){sub 0.4} granular film, which is nearly 9 times larger than the R{sub S} (4.64 × 10{sup −8} m{sup 3}/C) of the ∼50 nm Fe{sub 0.6}(ZnO){sub 0.4} sample. Meanwhile, the R{sub S} could maintain in a wide temperature region from 10 K to 300 K and the Hall sensitivity reaches ∼130 V/AT at room-temperature. The scaling exponential of n = 1.7 ± 0.1 in σ{sub xy}∼σ{sub xx}{sup n} is observed, fitting well with the recent developed universal scaling theory characterized by n = 1.6 in the dirty limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond

In this article, we examine how the structure of system–bath interactions can determine commonly encountered temporal decoherence patterns, such as Gaussian and exponential decay, in molecular and other qubits coupled to a thermal bosonic bath. The analysis, based on a pure dephasing picture that admits analytical treatment, shows that decoherence, in general, is neither purely Gaussian nor exponential but rather the exponential of oscillatory functions, with periods determined by the bath’s frequencies. For initially unentangled qubit-bath states, Gaussian decay is always present at early times. It becomes increasingly dominant with increasing temperature, qubit–bath interaction strength, and bath correlation time. Initial system–bath entanglement that arises due to displacement in the position of the bath states preserves the Gaussian decay. By contrast, strict exponential decay arises only in very specific models that we isolate. However, it becomes dominant for times longer than the bath correlation time or for early times when there is initial entanglement due to momentum displacement of the bath states. For molecular electronic decoherence, the long-time exponential regime plays a limited role as it emerges after most coherence is lost. Thus, the Gaussian decay provides a more suitable (albeit imperfect) model of such decoherence. Furthermore, we discuss the connection between electronic decoherence dynamics and electronic spectroscopic line shape theory, where Gaussian spectral peaks correspond to Gaussian coherence decay and Lorentzian peaks correspond to exponential coherence decay. We find that Gaussian spectral peaks, usually associated with inhomogeneous broadening, can emerge from the entangling unitary system–bath dynamics even when there is no inhomogeneity in the initial conditions.

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

Implicit renormalization approach to the problem of Cooper instability

In the vast majority of cases, superconducting transition takes place at exponentially low temperature T c out of the Fermi liquid regime. We discuss the problem of determining T c from known system properties at temperatures T >> T c , and stress that this cannot be done reliably by following the standard protocol of solving for the largest eigenvalue of the original gap-function equation. However, within the implicit renormalization approach, the gap-function equation can be used to formulate an alternative eigenvalue problem, where solving leads to an accurate prediction for both T c and the gap function immediately below T c . Furthermore, with diagrammatic Monte Carlo techniques, this eigenvalue problem can be solved without invoking the matrix inversion or even explicitly calculating the four-point vertex function.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Fourth order expressions for the electronic absorption lineshape of molecular excitons

The line shape of electronic absorption spectroscopy reflects the information on quantum dynamical processes accompanying the electronic excitation, and its accurate description is an important component for validating theoretical models and assumptions. The present work provides detailed expressions for the absorption line shape of molecular excitons that are valid up to the fourth order of exciton-bath interactions within the quantum master equation approach. These expressions can serve as the basis for developing general and systematic methods to model the line shape for a broad class of molecular exciton systems and environments. For the bath model of linearly coupled harmonic oscillators, more detailed expressions employing the spectral densities of the bath are presented. These expressions are then tested for a linear aggregate of identical chromophores each coupled to the harmonic oscillator bath. Finally, calculation results for a super-Ohmic spectral density with exponential cutoff demonstrate the feasibility of calculations and also offer insights into the utility and difficulty of going beyond the second order approximation.

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

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics

We introduce the “tensor-train split-operator Fourier transform” (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 / S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Furthermore, our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.

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

Magnetic phase transitions in quantum spin-orbital liquids

Here, we investigate the spin and orbital correlations of a superexchange model with spin $\textit{S}$ = 1 and orbital $\textit{L}$ = 1 relevant for $5d^4$ transition-metal Mott insulators, using exact diagonalization and density matrix renormalization group (DMRG). For spin-orbit coupling λ = 0, the orbitals are in an entangled state that is decoupled from the spins. We find two phases with increasing λ: (I) the $\textit{S}$2 phase with two peaks in the structure factor for λ ≤ λ$_{c1}$ ≈ 0.34$\textit{J}$ where $\textit{J}$ is the ferromagnetic exchange; and, (II) the $\textit{S}$1 phase for λ$_{c1}$ < λ ≤ λ$_{c2}$ ≈ 1.2$\textit{J}$ with emergent antiferromagnetic correlations. Both $\textit{S}$1 and $\textit{S}$2 phases are shown to exhibit power-law correlations, indicative of a gapless spectrum. Upon increasing λ > λ$_{c2}$ leads to a product state of local spin-orbital singlets that exhibit exponential decay of correlations, indicative of a gapped phase. We obtain insights into the phases from the well-known Uimin-Lai-Sutherland model in an external field that provides an approximate description of our model within mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Selective Determination of Methylmercury Levels in Mercury-Contaminated Topsoils from Oak Ridge, TN - 18163

Mercury (Hg) is a strong neurotoxin that affects the central and peripheral nervous system. Mercury has several organomercury species that bio-accumulate in many different environments. In early 1950's, elemental mercury was used for manufacturing of various components nuclear weapons systems in the Y-12 Security Complex in Oak Ridge, TN. The mercury released to the environment contaminated the facilities, soil, sediment, surface water, and groundwater within the boundaries of the Y-12 Plant and the downstream environment along the East Fork Poplar Creek. Remediation efforts have been made since then to alleviate the amount of mercury contamination that impacts the soil, water and wildlife at the Y-12 complex and surrounding areas. Yet, mercury levels in the water still exceed both the regulatory limits (51 ng/L) and the remediation goal (200 μg/L). Methylmercury (CH{sub 3}Hg) is the most toxic form of mercury that bio-accumulates exponentially compared to other forms of mercury. It is hypothesized that contaminated soils contain significant levels of methylmercury that contributes to contamination in nearby freshwater ecosystems in Y-12 complex. The objective of this study was to develop analytical method for selective determination of CH{sub 3}Hg from mercury-contaminated soils that contained elevated levels of inorganic mercury, Hg(II). Attempts were made to selectively extract CH{sub 3}Hg from spiked template soils via extraction in dilute hydrochloric (HCl) and nitric acids (HNO{sub 3}). The latter performed better than HCl affording quantitative extraction of CH{sub 3}Hg with minimal extraction of Hg(II). Under same circumstance, only about 5% of Hg(II) extracted from the soil matrix. Coprecipitation efforts were made using Bi(III), Fe(III) and La(III) alone and in conjunction with thiourea and L-cysteine. A combination of La(III) + L-cysteine afforded highest elimination of Hg(II) from solutions. Thiourea was not suitable for coprecipitation of Hg(II) as it also precipitated up to 67% of CH{sub 3}Hg from simulated soil solutions. Cold vapor generation (CVG) interfaced to ICP-MS was optimized for selective determination of CH{sub 3}Hg{sup +}. Calibration curves were established with CH{sub 3}Hg standards in La(III) and 0.1% L-cysteine and 5% (v/v) HNO{sub 3} by CVG-ICP-MS. The method was validated by determination of CH{sub 3}Hg in sediment reference material (SQC1238) and Estuarine sediment (ERM - CC580) containing trace levels of CH{sub 3}Hg in Hg(II) matrix. The procedure was applied to floodplain soils from Oak Ridge, TN. Methylmercury levels were in the range of 0.031 to 0.047 μg/g. The results indicated that CH{sub 3}Hg{sup +} levels were substantially lower inorganic Hg(II), still though CH{sub 3}Hg at these levels could be significant source of persistent mercury contamination in freshwater systems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines

Here, a multilayer multi-configurational theory framework is adapted to simulate circuit-based quantum computers. Quantum addition of superpositions of an exponential number of summands is performed in polynomial time with high accuracy. We demonstrate numerically accurate calculations including up to one million qubits for entangling benchmarks. Simulation cost can be assessed by entropy-based entanglement measures. For the considered systems, we show that the entanglement only grows weakly with the system size. The present simulations demonstrate how quantum algorithms in low-entropy regimes can be used efficiently on classically simulated quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Ground-state phase diagram and superconductivity of the doped Hubbard model on six-leg square cylinders

Here, we have studied the ground state properties of Hubbard model on long six-leg square cylinders with doped hole concentration per site 5.55%≤δ≤12.5% using density-matrix renormalization group. By keeping a large number of states for long system sizes, we find that the nature of the ground state is remarkably sensitive to the presence of next-nearest-neighbor electron hopping t'. In the positive t' side, we find a robust d-wave superconducting (SC) phase characterized by coexisting quasi-long-range SC and charge density wave (CDW) correlations. Without t' the ground state forms an insulating stripe phase with long-range CDW order but short-range spin-spin and SC correlations. In stark contrast to four-leg cylinders, our results show that the lightly doped Hubbard model on six-leg cylinders remains insulating in the negative t' side where the SC correlations decay exponentially with short correlation lengths. In the larger negative t' side, the doped holes form a novel holon Wigner crystal with one doped hole per emergent unit cell and short-range spin-spin correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

A Novel Multiphysics Multiscale Multiporosity Shale Gas Transport Model for Geomechanics/Flow Coupling in Steady and Transient States

Summary A novel multiphysics multiscale multiporosity shale gas transport (M3ST) model was developed to investigate shale gas transport in both transient and steady states. The microscale model component contains a kerogen domain and an inorganic matrix domain, and each domain has its own geomechanical and gas transport properties. Permeabilities of various shale cores were measured in the laboratory using a pulse decay permeameter (PDP) with different pore pressure and confining stress combinations. The PDP-measured apparent permeability as a function of pore pressure under two effective stresses was fitted using the microscale M3ST model component based on nonlinear least squares fitting (NLSF), and the fitted model parameters were able to provide accurate model predictions for another effective stress. The parameters and petrophysical properties determined in the steady state were then used in the transient-state, continuum-scale M3ST model component, which performed history matching of the evolutions of the upstream and downstream gas pressures. In addition, a double-exponential empirical model was developed as a powerful alternative to the M3ST model to fit laboratory-measured apparent permeability under various effective stresses and pore pressures. The developed M3ST model and the research findings in this study provided critical insights into the role of the multiphysics mechanisms, including geomechanics, fluid dynamics and transport, and the Klinkenberg effect on shale gas transport across different spatial scales in both steady and transient states.

Engineering↗
DOE OSTI2024

Quantifying Quantum Chaos through Microcanonical Distributions of Entanglement

A characteristic feature of “quantum chaotic” systems is that their eigenspectra and eigenstates display universal statistical properties described by random matrix theory (RMT). However, eigenstates of local systems also encode structure beyond RMT. To capture this feature, we introduce a framework that allows us to compare the properties of eigenstates in local systems with those of pure random states. In particular, our framework defines a notion of distance between quantum state ensembles that utilizes the Kullback-Leibler divergence to compare the microcanonical distribution of entanglement entropy (EE) of eigenstates with a reference RMT distribution generated by pure random states (with appropriate constraints). This notion gives rise to a quantitative metric for quantum chaos that not only accounts for averages of the distributions but also higher moments. The differences in moments are compared on a highly resolved scale set by the standard deviation of the RMT distribution, which is exponentially small in system size. As a result, the metric can distinguish between chaotic and integrable behaviors and, in addition, quantify and compare the of chaos (in terms of proximity to RMT behavior) between two systems that are assumed to be chaotic. We implement our framework in local, minimally structured, Floquet random circuits, as well as a canonical family of many-body Hamiltonians, the mixed-field Ising model (MFIM). Importantly, for Hamiltonian systems, we find that the reference random distribution must be appropriately constrained to incorporate the effect of energy conservation in order to describe the ensemble properties of midspectrum eigenstates. The metric captures deviations from RMT across all models and parameters, including those that have been previously identified as strongly chaotic, and for which other diagnostics of chaos such as level spacing statistics look strongly thermal. In Floquet circuits, the dominant source of deviations is the second moment of the distribution, and this persists for all system sizes. For the MFIM, we find significant variation of the KL divergence in parameter space. Notably, we find a small region where deviations from RMT are minimized, suggesting that “maximally chaotic” Hamiltonians may exist in fine-tuned pockets of parameter space. Published by the American Physical Society 2024

Physics↗
DOE OSTI2019

Gold Nanoparticles (AuNPs) as Reactive Matrix for Detection of Trace Levels of HCN in Air by Laser Desorption/Ionization Mass Spectrometry (LDI-MS)

Under direct laser desorption/ionization mass spectrometric conditions, the irradiation of target spots made of gold nanoparticle residues generates a series of peaks at m/z 197, 394, 591… representing Au{sub n}{sup −} ions (n = 1–3). In contrast, spectra recorded from gold nanoparticles directly mixed with an alkali cyanide exhibited an additional peak at m/z 249, indicating an abundant generation of gaseous [Au(CN){sub 2}]{sup −} ions upon irradiation. The relative intensity of the m/z 249 peak surged when the amount of cyanide in the mixture was increased. Most remarkably, a peak at m/z 249 was observed even from neat AuNPs upon irradiation, if a nearby spot, which was not irradiated, happened to bear a cyanide sample. We postulated that traces of HCN emanating from the headspace of aqueous cyanide solution during the sample-plate preparation is sufficient to convert gold to AuCN, which is subsequently detected as [Au(CN){sub 2}]{sup −}. Further experiments demonstrated that the relative intensity of the m/z 249 peak diminishes exponentially as the AuNP spot becomes more distant from the putative HCN source. Eventually, the method was developed as an efficient procedure to detect HCN or alkali cyanides. Using KCN, the detection limits were determined to be below 10 pg of CN{sup −} per spot. The method also demonstrated that, upon crushing, the seeds or roots of certain fruits and vegetables such as apple, peach, radish, and cassava, but not carrot, release HCN in amounts detectable by this method. .

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Enhanced exchange bias effect in size modulated Sm{sub 0.5}Ca{sub 0.5}MnO{sub 3} phase separated manganite

The effect of grain size modulation on exchange bias effect in CE-type antiferromagnetic Sm{sub 0.5}Ca{sub 0.5}MnO{sub 3} phase separated manganite is reported here. With the reduction of particle size, ferromagnetic clusters are found to form in the charge ordered antiferromagnetic matrix and gradually become larger. The horizontal and vertical shifts of the magnetic hysteresis loops in the field cooled magnetization process clearly indicate the size dependent exchange bias effect and it can be tuned with the reduction of particle sizes. The values of exchange bias parameter, i.e., exchange bias field (H{sub E}), coercivity (H{sub C}), remanence asymmetry (M{sub E}), and magnetic coercivity (M{sub C}) are found to depend strongly on the particle size. The variations of H{sub E} follow non-monotonic dependencies with reduction in particle size and show maximum (1205 Oe) at particle size of 150 nm at T = 5 K, which can be ascribed due to the changes in uncompensated surface spins. The values of H{sub E} and M{sub E} are found to decrease exponentially with increasing temperature below the spin- or cluster-glass like freezing temperature. The spin relaxation model has been employed for analysis of large magnetic training effect. The linear relationship between H{sub E} and M{sub E} further confirms the role of uncompensated surface spins. In view of spintronics application of manganites, the present observation of large exchange bias shift in this half-doped manganite may have great technological importance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Two-fermion negativity and confinement in the Schwinger model

We consider the fermionic (logarithmic) negativity between two fermionic modes in the Schwinger model. Recent results pointed out that fermionic systems can exhibit stronger entanglement than bosonic systems, exhibiting a negativity that decays only algebraically. The Schwinger model is described by fermionic excitations at short distances, while its asymptotic spectrum is the one of a bosonic theory. We show that the two-mode negativity detects this confining, fermion-to-boson transition, shifting from an algebraic decay to an exponential decay at distances of the order of the de Broglie wavelength of the first excited state. We derive analytical expressions in the massless Schwinger model and confront them with tensor network simulations. We also perform tensor network simulations in the massive model, which is not solvable analytically, and close to the Ising quantum critical point of the Schwinger model, where we show that the negativity behaves as its bosonic counterpart. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Scalable Circuits for Preparing Ground States on Digital Quantum Computers: The Schwinger Model Vacuum on 100 Qubits

The vacuum of the lattice Schwinger model is prepared on up to 100 qubits of IBM’s Eagle-processor quantum computers. A new algorithm to prepare the ground state of a gapped translationally invariant system on a quantum computer is presented, which we call “scalable circuits ADAPT-VQE” (SC-ADAPT-VQE). This algorithm uses the exponential decay of correlations between distant regions of the ground state, together with ADAPT-VQE, to construct quantum circuits for state preparation that can be scaled to arbitrarily large systems. These scalable circuits can be determined with use of classical computers, avoiding the challenging task of optimizing parameterized circuits on a quantum computer. SC-ADAPT-VQE is applied to the Schwinger model, and is shown to be systematically improvable, with an accuracy that converges exponentially with circuit depth. Both the structure of the circuits and the deviations of prepared wave functions are found to become independent of the number of spatial sites, L . This allows a controlled extrapolation of the circuits, determined with use of small or modest-sized systems, to arbitrarily large L . The circuits for the Schwinger model are determined on lattices up to L = 14 (28 qubits) with the Qiskit classical simulator, and are subsequently scaled up to prepare the L = 50 (100 qubits) vacuum on IBM’s 127-superconducting-qubit quantum computers ibm_brisbane and ibm_cusco. After introduction of an improved error-mitigation technique, which we call “operator decoherence renormalization”, the chiral condensate and charge-charge correlators obtained from the quantum computers are found to be in good agreement with classical matrix product state simulations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Selection and characterization of ssDNA aptamers specifically recognizing pathogenic Vibrio alginolyticus

Abstract Vibrio alginolyticus ( V. alginolyticus ) is a major opportunistic pathogen to both marine animals and humans, which has also caused heavy economic losses to mariculture. The aim of this study was to develop highly specific aptamers for V. alginolyticus . Single‐stranded DNA (ssDNA) aptamers with high binding affinity to viable V. alginolyticus were generated by Systematic Evolution of Ligands by Exponential Enrichment (SELEX) and identified by flow cytometric analysis in this study. The selected aptamers showed high specificity for V. alginolyticus and low apparent binding for other bacteria. The aptamers formed distinct stem‐loop structures, which could form the basis of aptamers’ specific binding to the target V. alginolyticus . Aptamer VA2 and VA8 showed particularly high binding affinity constant (K d ) of 14.31 ± 4.26 and 90.00 ± 13.51 nM, respectively. The aptamers produced no cytotoxic effects in vitro and in vivo. ssDNA aptamers were successfully selected against the viable bacteria pathogen V. alginolyticus by SELEX. The aptamers selected in this study could be not only applied as specific chemical molecular probes for studying V. alginolyticus pathogenesis to Trachinotus ovatus , but also developing rapid convenient diagnosis assay for V. alginolyticus infection, even when applied to the complex sample matrix, such as food and environment samples.

Yu, Qing↗
DOE OSTI2024

Microbunch rotation in an x-ray free-electron laser using a first-order achromatic bend

Electrons in an x-ray free electron laser (XFEL) develop periodic density fluctuations, known as microbunches, which enable the exponential gain of x-ray power in an XFEL. When an electron beam microbunched at a hard x-ray wavelength is kicked, microbunches are often washed out due to the dispersion and R 56 of the bend. An achromatic (dispersion-free) bend with a small R 56 , however, can preserve microbunches, which rotate to follow the new trajectory of the electron bunch. Rotated microbunches can subsequently interact in a repointed undulator to produce a new beam of off-axis x rays. In this work, we demonstrate hard x-ray multiplexing in the Linac Coherent Light Source hard x-ray undulator line using microbunch rotation through a 10 μ rad first-order-achromatic bend created by transversely offsetting quadrupole magnets in the FODO lattice. Quadrupole offsets are determined analytically from beam-matrix theory. We also discuss the application of microbunch rotation to out-coupling a cavity-based XFEL. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Enhancing phonon flow through one-dimensional interfaces by impedance matching

We extend concepts from microwave engineering to thermal interfaces and explore the principles of impedance matching in 1D. The extension is based on the generalization of acoustic impedance to nonlinear dispersions using the contact broadening matrix Γ(ω), extracted from the phonon self energy. For a single junction, we find that for coherent and incoherent phonons, the optimal thermal conductance occurs when the matching Γ(ω) equals the Geometric Mean of the contact broadenings. This criterion favors the transmission of both low and high frequency phonons by requiring that (1) the low frequency acoustic impedance of the junction matches that of the two contacts by minimizing the sum of interfacial resistances and (2) the cut-off frequency is near the minimum of the two contacts, thereby reducing the spillage of the states into the tunneling regime. For an ultimately scaled single atom/spring junction, the matching criterion transforms to the arithmetic mean for mass and the harmonic mean for spring constant. The matching can be further improved using a composite graded junction with an exponential varying broadening that functions like a broadband antireflection coating. There is, however, a trade off as the increased length of the interface brings in additional intrinsic sources of scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗