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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Evidence for enhanced persistent emission during sub-eddington thermonuclear bursts

In a recent paper we found evidence for an increase in the accretion rate during photospheric radius expansion bursts, quantified by a variable normalization factor f{sub a} on the preburst persistent emission. Here we follow this result up on a much larger sample of 1759 type I X-ray bursts from 56 sources. We show that the variable persistent flux method provides improvements in the quality of spectral fits for type I bursts, whether or not they reach the Eddington luminosity. The new approach has an estimated Bayes factor of 64 improvement over the standard method, and we recommend that the procedure be adopted as standard for analyzing type I bursts. We show evidence that the remaining discrepancies to a formally consistent spectral model are due to the burst component deviating significantly from a blackbody, rather than variations in the spectral shape of the persistent emission component. In bursts that do not show radius expansion, the persistent emission enhancement does not exceed 37% of the Eddington flux. We use this observation to constrain the Eddington flux of sources for which F{sub Edd} has not been directly measured.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Towards a self-consistent analysis of the anisotropic galaxy two- and three-point correlation functions on large scales: application to mock galaxy catalogues

We establish a practical method for the joint analysis of anisotropic galaxy two- and three-point correlation functions (2PCF and 3PCF, respectively) on the basis of the decomposition formalism of the 3PCF using tripolar spherical harmonics. We perform such an analysis with MultiDark-Patchy mock catalogues to demonstrate and understand the benefit of the anisotropic 3PCF. We focus on scales above $80\, h^{-1}\, {\rm Mpc}$, and use information from the shape and the baryon acoustic oscillation (BAO) signals of the 2PCF and 3PCF. We also apply density field reconstruction to increase the signal-to-noise ratio of BAO in the 2PCF measurement, but not in the 3PCF measurement. In particular, we study in detail the constraints on the angular diameter distance and the Hubble parameter. We build a model of the bispectrum or 3PCF that includes the non-linear damping of the BAO signal in redshift space. We carefully account for various uncertainties in our analysis including theoretical models of the 3PCF, window function corrections, biases in estimated parameters from the fiducial values, the number of mock realizations to estimate the covariance matrix, and bin size. The joint analysis of the 2PCF and 3PCF monopole and quadrupole components shows a $30{{\ \rm per\ cent}}$ and $20{{\ \rm per\ cent}}$ improvement in Hubble parameter constraints before and after reconstruction of the 2PCF measurements, respectively, compared to the 2PCF analysis alone. Furthermore, this study clearly shows that the anisotropic 3PCF increases cosmological information from galaxy surveys and encourages further development of the modelling of the 3PCF on smaller scales than we consider.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Finite-temperature calculations of the Compton profile of Be, Li, and Si

High resolution inelastic x-ray scattering experiments are widely used to study the electronic and chemical properties of materials under a range of conditions, from ambient temperature to the warm dense matter regime. Here, we use the real-space multiple scattering (RSMS) Green's function formalism coupled with density functional theory molecular dynamics (DFT-MD) to study thermal effects on the Compton profile (CP) of disordered systems. The RSMS method is advantageous for calculations of highly disordered, aperiodic systems because it places no restriction on symmetry. As a test, we apply our approach to thermally disordered Be, Li, and Si in both liquid and solid phases. We find good agreement with experimental and other theoretical results, showing that the real-space multiple scattering approach coupled with DFT-MD is an efficient and reliable method for calculating the CP of disordered systems at finite temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Atomistic simulation of electron and phonon transport in nano-devices

In this paper, the electrical, thermal, and coupled electro-thermal properties of silicon nanowire field-effect transistors (NWFETs) are investigated through advanced numerical simulations. An atomistic quantum transport solver based on the Non-equilibrium Green's Function (NEGF) formalism is utilized as modeling tool. The electron characteristics are treated within an empirical tight-binding basis, while a modified valence-force-field method is used to describe phonons. Device simulations going beyond the ballistic limit of transport are performed: electron-phonon interactions with an equilibrium and out-of-equilibrium phonon population are considered as well as an-harmonic phonon-phonon scattering. It is found that ultrascaled Si NWFETs with a gate length of 15 nm operate at about 50% of their ballistic limit. This poor performance can be explained by large self-heating effects that drastically increase the lattice temperature and thus reduce the drain current.

Luisier, Mathieu↗
DOE OSTI2014

SU-E-T-05: A 2D EPID Transit Dosimetry Model Based On An Empirical Quadratic Formalism

Purpose: To describe a 2D electronic portal imaging device (EPID) transit dosimetry model, based on an empirical quadratic formalism, that can predict either EPID or in-phantom dose distribution for comparisons with EPID captured image or treatment planning system (TPS) dose respectively. Methods: A quadratic equation can be used to relate the reduction in intensity of an exit beam to the equivalent path length of the attenuator. The calibration involved deriving coefficients from a set of dose planes measured for homogeneous phantoms with known thicknesses under reference conditions. In this study, calibration dose planes were measured with EPID and ionisation chamber (IC) in water for the same reference beam (6MV, 100mu, 20×20cm{sup 2}) and set of thicknesses (0–30cm). Since the same calibration conditions were used, the EPID and IC measurements can be related through the quadratic equation. Consequently, EPID transit dose can be predicted from TPS exported dose planes and in-phantom dose can be predicted using EPID distribution captured during treatment as an input. The model was tested with 4 open fields, 6 wedge fields, and 7 IMRT fields on homogeneous and heterogeneous phantoms. Comparisons were done using 2D absolute gamma (3%/3mm) and results were validated against measurements with a commercial 2D array device. Results: The gamma pass rates for comparisons between EPID measured and predicted ranged from 93.6% to 100.0% for all fields and phantoms tested. Results from this study agreed with 2D array measurements to within 3.1%. Meanwhile, comparisons in-phantom between TPS computed and predicted ranged from 91.6% to 100.0%. Validation with 2D array device was not possible for inphantom comparisons. Conclusion: A 2D EPID transit dosimetry model for treatment verification was described and proven to be accurate. The model has the advantage of being generic and allows comparisons at the EPID plane as well as multiple planes in-phantom.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

TH-AB-201-09 [Medical Physics, Jun 2016, v. 43(6)]

Purpose: To determine the k-(Q-msr,Q)^(f-msr,f-ref ) factor, introduced in the small field formalism for five common type chambers used in the calibration of Leksell Gamma-Knife Perfexion model over a range of different phantom electron densities. Methods: Five chamber types including Exradin-A16, A14SL, A14, A1SL and IBA-CC04 are modeled in EGSnrc and PENELOPE Monte Carlo codes using the blueprints provided by the manufacturers. The chambers are placed in a previously proposed water-filled phantom and four 16-cm diameter spherical phantoms made of liquid water, Solid Water, ABS and polystyrene. Dose to the cavity of the chambers and a small water volume are calculated using EGSnrc/PENELOPE codes. The calculations are performed over a range of phantom electron densities for two chamber orientations. Using the calculated dose-ratio in reference and machine specific reference field, the k-(Q-msr,Q)^(f-msr,f-ref ) factor can be determined. Results: When chambers are placed along the symmetry axis of the collimator block (z-axis), the CC04 requires the smallest correction followed by A1SL and A16. However, when detectors are placed perpendicular to z-axis, A14SL needs the smallest and A16 the largest correction. Moreover, an increase in the phantom electron density results in a linear increase in the k-(Q-msr,Q)^(f-msr,f-ref ). Depending on the chambers, the agreement between this study and a previous study performed varies between 0.05–0.70% for liquid water, 0.07–0.85% for Solid Water and 0.00–0.60% for ABS phantoms. After applying the EGSnrc-calculated k-(Q-msr,Q)^(f-msr,f-ref ) factors for A16 to the previously measured dose-rates in liquid water, Solid Water and ABS normalized to the dose-rate measured with TG-21 protocol and ABS phantom, the dose-rate ratios are found to be 1.004±0.002, 0.996±0.002 and 0.998±0.002 (3σ) respectively. Conclusion: Knowing the electron density of the phantoms, the calculated k-(Q-msr,Q)^(f-msr,f-ref ) values in this work will enable users to apply the appropriate correction for their own specific phantom material. LM acknowledges partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council (Grant number: 432290)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Best Practice for the Commercial Deployment of Carbon Dioxide Geologic Storage: Adaptive Management Approach

The Plains CO 2 Reduction (PCOR) Partnership is one of seven regional partnerships formed as part of the U.S. Department of Energy’s National Energy Technology Laboratory Regional Carbon Sequestration Partnerships (RCSP) Initiative. The RCSP Initiative is focused on the safe and long-term storage of CO 2 to support the commercial deployment of carbon capture and storage (CCS). To that end, the PCOR Partnership has spent over 10 years developing, testing, and validating the best methods and technologies to conduct the geologic storage of CO 2 (hereafter referred to as CO 2 storage). Through this effort, the PCOR Partnership has formalized an adaptive management approach (AMA) for the commercial development of CO 2 storage projects. The use of this approach, which draws upon the collective experience and lessons learned from the PCOR Partnership, represents best practice for advancing CO 2 storage projects toward commercial deployment. At the heart of the AMA are four technical elements necessary for any successful CO 2 storage project: 1) site characterization; 2) modeling and simulation; 3) risk assessment; and 4) monitoring, verification, and accounting (MVA). Each of these elements plays a key role in gathering and assessing site-specific data that provide a fundamental understanding of the storage complex and its performance. While each of the four technical elements can provide useful data independently, integrating them through the AMA yields a streamlined, fit-for-purpose strategy for the commercial deployment of CO 2 storage. Key to this integration and resulting best practice are feedback loops that allow the results of each element to serve as inputs to the others. Each iteration of the AMA creates an improved understanding of the storage complex and thus more targeted and efficient applications of the technical elements. For the purpose of establishing an adaptive management framework, hard lines have been drawn between the technical elements of the AMA. However, in practice, the rapid and seamless interaction between the elements can blur these lines. For example, to aid in the analysis and interpretation of site characterization data, a static geocellular model is often required. While this model development is part of the technical element, modeling and simulation, it is an integral part of the site characterization effort. Likewise, much of the monitoring data collected as part of the MVA technical element can be used to inform site characterization. This back-and-forth flow of data and use of models between the technical elements continues throughout the project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Muon-Neutrino Charged-Current Cross Sections from MicroBooNE: First Simultaneous Measurements of Final States with and without Protons for Muon-Neutrino Scattering on Argon

A detailed understanding of muon neutrino charged-current interactions on argon is crucial to the study of neutrino oscillations in current and future experiments using liquid argon time projection chambers. To help fill this need, MicroBooNE has produced a comprehensive set of cross section measurements which simultaneously probe the leptonic and hadronic systems by dividing the inclusive channel into final states with and without protons. Data-driven model validation utilizing the conditional constraint formalism is employed to detect mismodeling that may bias the nominal flux averaged cross section results, which are extracted with the Wiener-SVD unfolding method. The results are compared to widely used event generator predictions revealing significant mismodeling of final states without protons, possibly due to insufficient treatment of final state interactions. These are first differential muon neutrino-argon cross section measurements made simultaneously for final states with and without protons and provide novel information that will help stimulate the improvement of event generator modeling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Completely Positive Map for Noisy Driven Quantum Systems Derived by Keldysh Expansion

Accurate modeling of decoherence errors in quantum processors is crucial for analyzing and improving gate fidelities. To increase the accuracy beyond that of the Lindblad dynamical map, several generalizations have been proposed, and the exploration of simpler and more systematic frameworks is still ongoing. In this paper, we introduce a decoherence model based on the Keldysh formalism. This formalism allows us to include non-periodic drives and correlated quantum noise in our model. In addition to its wide range of applications, our method is also numerically simple, and yields a CPTP map. These features allow us to integrate the Keldysh map with quantum-optimal-control techniques. We demonstrate that this strategy generates pulses that mitigate correlated quantum noise in qubit state-transfer and gate operations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

High-order gradients with the shifted boundary method: An embedded enriched mixed formulation for elliptic PDEs

Here, we propose an extension of the embedded boundary method known as “shifted boundary method” to elliptic diffusion equations in mixed form (e.g., Darcy flow, heat diffusion problems with rough coefficients, etc.). Our aim is to obtain an improved formulation that, for linear finite elements, is at least second-order accurate for both flux and primary variable, when either Dirichlet or Neumann boundary conditions are applied. Following previous work of Nishikawa and Mazaheri in the context of residual distribution methods, we consider the mixed form of the diffusion equation (i.e., with Darcy-type operators), and introduce an enrichment of the primary variable. This enrichment is obtained exploiting the relation between the primary variable and the flux variable, which is explicitly available at nodes in the mixed formulation. The proposed enrichment mimics a formally quadratic pressure approximation, although only nodal unknowns are stored, similar to a linear finite element approximation. We consider both continuous and discontinuous finite element approximations and present two approaches: a non-symmetric enrichment, which, as in the original references, only improves the consistency of the overall method; and a symmetric enrichment, which enables a full error analysis in the classical finite element context. Combined with the shifted boundary method, these two approaches are extended to high-order embedded computations, and enable the approximation of both primary and flux (gradient) variables with second-order accuracy, independently on the type of boundary conditions applied. We also show that the primary variable is third-order accurate, when pure Dirichlet boundary conditions are embedded.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings

Within many-body perturbation theory, Hedin's formalism offers a systematic way to iteratively compute the self-energy Σ of any dynamically correlated interacting system, provided one can evaluate the interaction vertex Γ exactly. This is, however, impossible, in general, for it involves the functional derivative of Σ with respect to the Green's function. Here, we analyze the structure of this derivative, splitting it into four contributions and outlining the type of quasiparticle interactions that each of them generate. Moreover, we show how, in the implementation of self-consistency, the action of these contributions can be classified into two: A quantitative renormalization of previously included interaction terms and the inclusion of qualitatively distinct interaction terms through successive functional derivatives of Γ itself. Implementing this latter type of self-consistency can extend the validity of perturbative approximations based on Hedin's equations toward the high interaction limit, as we show in the example of the Hubbard dimer. Furthermore, our analysis also provides a unifying perspective on the perturbation theory landscape, showing how the T-matrix approach is completely contained in Hedin's formalism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Radiative classical gravitational observables at $ \mathcal{O} $(G 3 ) from scattering amplitudes

We compute classical gravitational observables for the scattering of two spinless black holes in general relativity and N =8 supergravity in the formalism of Kosower, Maybee, and O’Connell (KMOC). We focus on the gravitational impulse with radiation reaction and the radiated momentum in black hole scattering at $ \mathcal{O} $(G 3 ) to all orders in the velocity. These classical observables require the construction and evaluation of certain loop-level quantities which are greatly simplified by harnessing recent advances from scattering amplitudes and collider physics. In particular, we make use of generalized unitarity to construct the relevant loop integrands, employ reverse unitarity, the method of regions, integration-by-parts (IBP), and (canonical) differential equations to simplify and evaluate all loop and phase-space integrals to obtain the classical gravitational observables of interest to two-loop order. The KMOC formalism naturally incorporates radiation effects which enables us to explore these classical quantities beyond the conservative two-body dynamics. From the impulse and the radiated momentum, we extract the scattering angle and the radiated energy. Finally, we discuss universality of the impulse in the high-energy limit and the relation to the eikonal phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Learning local, quenched disorder in plasticity and other crackling noise phenomena

Abstract When far from equilibrium, many-body systems display behavior that strongly depends on the initial conditions. A characteristic such example is the phenomenon of plasticity of crystalline and amorphous materials that strongly depends on the material history. In plasticity modeling, the history is captured by a quenched, local and disordered flow stress distribution. While it is this disorder that causes avalanches that are commonly observed during nanoscale plastic deformation, the functional form and scaling properties have remained elusive. In this paper, a generic formalism is developed for deriving local disorder distributions from field-response (e.g., stress/strain) timeseries in models of crackling noise. We demonstrate the efficiency of the method in the hysteretic random-field Ising model and also, models of elastic interface depinning that have been used to model crystalline and amorphous plasticity. We show that the capacity to resolve the quenched disorder distribution improves with the temporal resolution and number of samples.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Thermal transport and Matthiessen's rule in ultra-scaled Si nanowires

Here, the thermal transport properties of ultra-scaled Si nanowires are investigated in the presence of anharmonic phonon-phonon scattering and surface roughness. Additionally, these two effects are either treated simultaneously (accurate method) or combined together through Matthiessen's rule (approximation). In both cases, an advanced quantum transport simulator relying on the Non-equilibrium Green's Function formalism expressed in a modified valence-force-field basis is employed. As key results, it is found that the thermal conductivities produced by Matthiessen's rule follow the same trends as the accurate ones but overestimate their values, especially at temperatures where anharmonic phonon-phonon scattering starts to become important.

36 MATERIALS SCIENCE↗
DOE OSTI2015

ON THE USE OF SHOT NOISE FOR PHOTON COUNTING

Lieu et al. have recently claimed that it is possible to substantially improve the sensitivity of radio-astronomical observations. In essence, their proposal is to make use of the intensity of the photon shot noise as a measure of the photon arrival rate. Lieu et al. provide a detailed quantum-mechanical calculation of a proposed measurement scheme that uses two detectors and conclude that this scheme avoids the sensitivity degradation that is associated with photon bunching. If correct, this result could have a profound impact on radio astronomy. Here I present a detailed analysis of the sensitivity attainable using shot-noise measurement schemes that use either one or two detectors, and demonstrate that neither scheme can avoid the photon bunching penalty. I perform both semiclassical and fully quantum calculations of the sensitivity, obtaining consistent results, and provide a formal proof of the equivalence of these two approaches. These direct calculations are furthermore shown to be consistent with an indirect argument based on a correlation method that establishes an independent limit to the sensitivity of shot-noise measurement schemes. Furthermore, these calculations are directly applicable to the regime of interest identified by Lieu et al. Collectively, these results conclusively demonstrate that the photon-bunching sensitivity penalty applies to shot-noise measurement schemes just as it does to ordinary photon counting, in contradiction to the fundamental claim made by Lieu et al. The source of this contradiction is traced to a logical fallacy in their argument.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2025

A Game-Theoretic Quantum Algorithm for Solving Magic Squares

Variational quantum algorithms (VQAs) offer a promising near-term approach to finding optimal quantum strategies for playing non-local games. These games test quantum correlations beyond classical limits and enable entanglement verification. In this work, we present a variational framework for the Magic Square Game (MSG), a two-player non-local game with perfect quantum advantage. We construct a value Hamiltonian that encodes the game’s parity and consistency constraints, then optimize parameterize quantum circuits to minimize this cost. Our approach build on the stabilizer formalism, leverages commutation structure for circuit design, and is hardware-efficient. Compared to existing work, our contribution emphasizes algebraic structure an interpretability. We validate our method through numerical experiments and outline generalizations to larger games.

Chehade, Sarah [ORNL]↗
DOE OSTI2020

Symmetry reduction of tensor networks in many-body theory: I. Automated symbolic evaluation of SU(2) algebra

Abstract The ongoing progress in (nuclear) many-body theory is accompanied by an ever-rising increase in complexity of the underlying formalisms used to solve the stationary Schrödinger equation. The associated working equations at play in state-of-the-art ab initio nuclear many-body methods can be analytically reduced with respect to angular-momentum, i.e. SU (2), quantum numbers whenever they are effectively employed in a symmetry-restricted context. The corresponding procedure constitutes a tedious and error-prone but yet an integral part of the implementation of those many-body frameworks. Indeed, this symmetry reduction is a key step to advance modern simulations to higher accuracy since the use of symmetry-adapted tensors can decrease the computational complexity by orders of magnitude. While attempts have been made in the past to automate the (anti-) commutation rules linked to Fermionic and Bosonic algebras at play in the derivation of the working equations, there is no systematic account to achieve the same goal for their symmetry reduction. In this work, the first version of an automated tool performing graph-theory-based angular-momentum reduction is presented. Taking the symmetry-unrestricted expressions of a generic tensor network as an input, the code provides their angular-momentum-reduced form in an error-safe way in a matter of seconds. Several state-of-the-art many-body methods serve as examples to demonstrate the generality of the approach and to highlight the potential impact on the many-body community.

Tichai, A.↗