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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Unveiling the Significance of Correlations in K-Space and Configuration Space for Drift Wave Turbulence in Tokamaks

Turbulence and transport phenomena play a crucial role in the confinement and stability of tokamak plasmas. Turbulent fluctuations in certain physical quantities, such as density or temperature fluctuations, can have a wide range of spatial scales, and understanding their correlation length is important for predicting and controlling the behavior of the plasma. The correlation length in the radial direction is identified as the critical length in real space. The dynamics in real space are of significant interest because transport in configuration space is primarily focused on them. When investigating transport caused by the E×B drift, the correlation length in real space represents the size of E×B whirls. It was numerically discovered that in drift wave turbulence, this length is inversely proportional to the normalized mode number of the fastest growing mode relative to the drift frequency. Considerable time was required before a proper analytical derivation of this condition was accomplished. Therefore, a connection has been established between phenomena occurring in real space and those occurring in k-space. Although accompanied by a turbulent spectrum in k-space with a substantial width, transport in real space is uniquely determined by the correlation length, allowing for accurate transport calculations through the dynamics of a single mode. Naturally, the dynamics are subject to nonlinear effects, with resonance broadening in frequency being the most significant nonlinear effect. Thus, mode number space is once again involved. Resonance broadening leads to the detuning of waves from particles, permitting a fluid treatment. It should be emphasized that the consideration here involves the total electric field, including the induction part, which becomes particularly important at higher beta plasmas.

Weiland, Jan (ORCID:0000000253496025)↗
DOE OSTI2022

Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process

Abstract Both experimental and computational methods for the exploration of structure, functionality, and properties of materials often necessitate the search across broad parameter spaces to discover optimal experimental conditions and regions of interest in the image space or parameter space of computational models. The direct grid search of the parameter space tends to be extremely time-consuming, leading to the development of strategies balancing exploration of unknown parameter spaces and exploitation towards required performance metrics. However, classical Bayesian optimization (BO) strategies based on the Gaussian process (GP) do not readily allow for the incorporation of the known physical behaviors or past knowledge. Here we explore a hybrid optimization/exploration algorithm created by augmenting the standard GP with a structured probabilistic model of the expected system’s behavior. This approach balances the flexibility of the non-parametric GP approach with a rigid structure of physical knowledge encoded into the parametric model. The fully Bayesian treatment of the latter allows additional control over the optimization via the selection of priors for the model parameters. The method is demonstrated for a noisy version of a standard univariate test function used to evaluate optimization algorithms and further extended to physical lattice models. This methodology is expected to be universally suitable for injecting prior knowledge in the form of physical models and past data in the BO framework.

42 ENGINEERING↗
DOE OSTI2023

Scattering amplitudes and N -body post-Minkowskian Hamiltonians in general relativity and beyond

We present a general framework for calculating post-Minskowskian, classical, conservative Hamiltonians for N non-spinning bodies in general relativity from relativistic scattering amplitudes. Novel features for N > 2 are described including the subtraction of tree-like iteration contributions and the calculation of non-trivial many-body Fourier transform integrals needed to construct position space potentials. A new approach to calculating these integrals as an expansion in the hierarchical limit is described based on the method of regions. As an explicit example, we present the O(G 2 ) 3-body momentum space potential in general relativity as well as for charged bodies in Einstein-Maxwell. The result is shown to be in perfect agreement with previous post-Newtonian calculations in general relativity up to O(G 2 v 4 ). Furthermore, in appropriate limits the result is shown to agree perfectly with relativistic probe scattering in multi-center extremal black hole backgrounds and with the scattering of slowly-moving extremal black holes in the moduli space approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Dispersion formulas in QFTs, CFTs and holography

We study momentum space dispersion formulas in general QFTs and their applications for CFT correlation functions. We show, using two independent methods, that QFT dispersion formulas can be written in terms of causal commutators. The first derivation uses analyticity properties of retarded correlators in momentum space. The second derivation uses the largest time equation and the defining properties of the time-ordered product. At four points we show that the momentum space QFT dispersion formula depends on the same causal double-commutators as the CFT dispersion formula. At n -points, the QFT dispersion formula depends on a sum of nested advanced commutators. For CFT four-point functions, we show that the momentum space dispersion formula is equivalent to the CFT dispersion formula, up to possible semi-local terms. We also show that the Polyakov-Regge expansions associated to the momentum space and CFT dispersion formulas are related by a Fourier transform. In the process, we prove that the momentum space conformal blocks of the causal double-commutator are equal to cut Witten diagrams. Finally, by combining the momentum space dispersion formulas with the AdS Cutkosky rules, we find a complete, bulk unitarity method for AdS/CFT correlators in momentum space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Drag force to all orders in gradients

We study the energy loss of a heavy quark slowly moving through an evolving strongly coupled plasma. We use the linearized fluid/gravity correspondence to describe small perturbations of the medium flow with general spacetime dependence. This all order linearized hydrodynamics results in a drag force exerted on a heavy quark even when it is at rest with the fluid element. We show how the general contribution to the drag force can be derived order by order in the medium velocity gradients and provide explicit results valid up to the third order. We then obtain an approximate semi-analytic result for the drag force to all orders in the gradient expansion but linearized in the medium velocity. Thus, the effects of a class of hydrodynamic gradients on the drag force are re-summed, giving further insight into the dissipative properties of strongly coupled plasmas. The all order result allows us to study the drag force in the non-hydrodynamic regime of linear medium perturbations that vary rapidly in space and time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Toward an Envelope of Design Solutions for Combined/Intensified Reaction/Separation Systems

In this work, we develop an envelope of design solutions for combined intensified reaction/separation systems. The attainable region-based continuous flow stirred tank reactor equivalence principle is applied to characterize design boundaries for a given chemistry independent of process design. The thermodynamic-based Generalized Modular Representation Framework is then employed to generate candidate process alternatives along the design boundaries. The proposed approach is showcased via a case study on olefin metathesis. As a result, we also highlight the need to incorporate the attainable region-based constraints into synthesis strategies to assist effective bounding of design/intensification space.

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

Electron-beam energy reconstruction for neutrino oscillation measurements

Neutrinos exist in one of three types or ‘flavours’—electron, muon and tau neutrinos—and oscillate from one flavour to another when propagating through space. This phenomena is one of the few that cannot be described using the standard model of particle physics (reviewed in ref. 1), and so its experimental study can provide new insight into the nature of our Universe (reviewed in ref. 2). Neutrinos oscillate as a function of their propagation distance (L) divided by their energy (E). Therefore, experiments extract oscillation parameters by measuring their energy distribution at different locations. As accelerator-based oscillation experiments cannot directly measure E, the interpretation of these experiments relies heavily on phenomenological models of neutrino–nucleus interactions to infer E. Here we exploit the similarity of electron–nucleus and neutrino–nucleus interactions, and use electron scattering data with known beam energies to test energy reconstruction methods and interaction models. We find that even in simple interactions where no pions are detected, only a small fraction of events reconstruct to the correct incident energy. More importantly, widely used interaction models reproduce the reconstructed energy distribution only qualitatively and the quality of the reproduction varies strongly with beam energy. This shows both the need and the pathway to improve current models to meet the requirements of next-generation, high-precision experiments such as Hyper-Kamiokande (Japan) and DUNE (USA).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Carrier density oscillation in the photoexcited semiconductor

Abstract The perturbation of a semiconductor from the thermodynamic equilibrium often leads to the display of non-linear dynamics and formation of spatiotemporal patterns due to the spontaneous generation of competing processes. Here, we use scanning ultrafast electron microscopy to show that the transport of hot carriers in the strongly excited semiconductor slows down by turning into an oscillatory process; this is evidenced by the expansions and contractions in the second moment of the distribution. We attribute such a response to the electric field generated by the spatial separation of photo-excited electrons and holes under intrinsic and photo-induced fields; we then introduce a transport model that mimics the experimental observation. Our finding provides a direct imaging evidence for the electrostatic oscillation of hot carriers in the highly excited semiconductor and offers new insights into their dynamics in space and time.

Physics↗
DOE OSTI2021

Crossing Symmetric Dispersion Relations for Mellin Amplitudes

We consider manifestly crossing symmetric dispersion relations for Mellin amplitudes of scalar four point correlators in conformal field theories. This allows us to set up the nonperturbative Polyakov bootstrap for the conformal field theories in Mellin space on a firm foundation, thereby fixing the contact term ambiguities in the crossing symmetric blocks. Our new approach employs certain “locality” constraints replacing the requirement of crossing symmetry in the usual fixed-t dispersion relation. Using these constraints, we show that the sum rules based on the two channel dispersion relations and the present dispersion relations are identical. Our framework allows us to connect with the conceptually rich picture of the Polyakov blocks being identified with Witten diagrams in anti-de Sitter space. We also give two sided bounds for Wilson coefficients for effective field theories in anti-de Sitter space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Computational discovery of stable and metastable ternary oxynitrides

Materials design from first principles enables exploration of uncharted chemical spaces. Extensive computational searches have been performed for mixed-cation ternary compounds, but mixed-anion systems are gaining increased interest as well. Central to computational discovery is the crystal structure prediction, where the trade-off between reliance on prototype structures and size limitations of unconstrained sampling has to be navigated. We approach this challenge by letting two complementary structure sampling approaches compete. We use the kinetically limited minimization approach for high-throughput unconstrained crystal structure prediction in smaller cells up to 21 atoms. On the other hand, ternary—and, more generally, multinary—systems often assume structures formed by atomic ordering on a lattice derived from a binary parent structure. Thus, we additionally sample atomic configurations on prototype lattices with cells up to 56 atoms. Using this approach, we searched 65 different charge-balanced oxide–nitride stoichiometries, including six known systems as the control sample. The convex hull analysis is performed both for the thermodynamic limit and for the case of synthesis with activated nitrogen sources. We identified 34 phases that are either on the convex hull or within a viable energy window for potentially metastable phases. We further performed structure sampling for “missing” binary nitrides whose energies are needed for the convex hull analysis. Among these, we discovered metastable Ce3N4 as a nitride analog of the tetravalent cerium oxide, which becomes stable under slightly activated nitrogen condition µN > +0.07 eV. Given the outsize role of CeO2 in research and application, Ce3N4 is a potentially important discovery.

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

Beyond RMS: Understanding the Evolution of Beam Distributions in High Intensity Linacs

Understanding the evolution of beams with space charge is crucial to design and operation of high intensity linacs. While the community holds a broad understanding of the mechanisms leading to emittance growth and halo formation, there is outstanding discrepancy between measurements and beam evolution models that precludes prediction of halo losses. This may be due in part to insufficient information of the initial beam distribution. This talk will describe work at the SNS Beam Test Facility to directly measure the 6D beam distribution. Full-and-direct 6D measurement has revealed hidden but physically significant dependence between the longitudinal distribution and transverse coordinates. This nonlinear correlation is driven by space charge and reproduced by self-consistent simulation of the RFQ. Omission of this interplane correlation, common when bunches are reconstructed from lower-dimensional measurements, degrades downstream predictions. This talk will also describe the novel diagnostics supporting this work. This includes ongoing improvements to efficiency of the 6D phase space measurement as well as recent achievement of six orders of dynamic range in 2D phase space.

Ruisard, Kiersten↗
DOE OSTI2020

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Dynamics of McMillan mappings II. axially symmetric map

Here, in this article, we investigate the transverse dynamics of a single particle in a model integrable accelerator lattice, based on a McMillan axially-symmetric electron lens. Although the McMillan e-lens has been considered as a device potentially capable of mitigating collective space charge forces, some of its fundamental properties have not been described yet. The main goal of our work is to close this gap and understand the limitations and potentials of this device. It is worth mentioning that the McMillan axially symmetric map provides the first-order approximations of dynamics for a general linear lattice plus an arbitrary thin lens with motion separable in polar coordinates. Therefore, advancements in its understanding should give us a better picture of more generic and not necessarily integrable round beams. In the first part of the article, we classify all possible regimes with stable trajectories and find the canonical action-angle variables. This provides an evaluation of the dynamical aperture, Poincaré rotation numbers as functions of amplitudes, and thus determines the spread in nonlinear tunes. Also, we provide a parameterization of invariant curves, allowing for the immediate determination of the map image forward and backward in time. The second part investigates the particle dynamics as a function of system parameters. We show that there are three fundamentally different configurations of the accelerator optics causing different regimes of nonlinear oscillations. Each regime is considered in great detail, including the limiting cases of large and small amplitudes. In addition, we analyze the dynamics in Cartesian coordinates and provide a description of observable variables and corresponding spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

The benefits of diligence: how precise are predicted gravitational wave spectra in models with phase transitions?

Models of particle physics that feature phase transitions typically provide predictions for stochastic gravitational wave signals at future detectors and such predictions are used to delineate portions of the model parameter space that can be constrained. The question is: how precise are such predictions? Uncertainties enter in the calculation of the macroscopic thermal parameters and the dynamics of the phase transition itself. We calculate such uncertainties with increasing levels of sophistication in treating the phase transition dynamics. Currently, the highest level of diligence corresponds to careful treatments of the source lifetime; mean bubble separation; going beyond the bag model approximation in solving the hydrodynamics equations and explicitly calculating the fraction of energy in the fluid from these equations rather than using a fit; and including fits for the energy lost to vorticity modes and reheating effects. The lowest level of diligence incorporates none of these effects. We compute the percolation and nucleation temperatures, the mean bubble separation, the fluid velocity, and ultimately the gravitational wave spectrum corresponding to the level of highest diligence for three explicit examples: SMEFT, a dark sector Higgs model, and the real singlet-extended Standard Model (xSM). In each model, we contrast different levels of diligence in the calculation and find that the difference in the final predicted signal can be several orders of magnitude. Our results indicate that calculating the gravitational wave spectrum for particle physics models and deducing precise constraints on the parameter space of such models continues to remain very much a work in progress and warrants care.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

XRISM/Resolve view of Abell 2319: Turbulence, sloshing, and ICM dynamics

Here, we present results from XRISM/Resolve observations of the core of the galaxy cluster Abell 2319, focusing on its kinematic properties. The intracluster medium (ICM) exhibits temperatures of approximately 8 keV across the core, with a prominent cold front and a high-temperature region (⁠~11 keV) in the north-west. The average gas velocity in the 3' x 4' region around the brightest cluster galaxy (BCG) covered by two Resolve pointings is consistent with that of the BCG to within 40 km s -1 ⁠ and we found modest average velocity dispersion of 230–250 km s -1 ⁠. On the other hand, spatially resolved spectroscopy reveals interesting variations. A blueshift of up to ~230 km s -1 ⁠ is observed around the east edge of the cold front, where the gas with the lowest specific entropy is found. The region further south inside the cold front shows only a small velocity difference from the BCG; however, its velocity dispersion is enhanced to ~400 km s -1 ⁠, implying the development of turbulence. These characteristics indicate that we are observing sloshing motion with some inclination angle following BCG and that gas phases with different specific entropy participate in sloshing with their own velocities, as expected from simulations. No significant evidence for a high-redshift ICM component associated with the subcluster Abell 2319B was found in the region covered by the current Resolve pointings. These results highlight the importance of sloshing and turbulence in shaping the internal structure of Abell 2319. Further deep observations are necessary to better understand the mixing and turbulent processes within the cluster.

Astronomy and AstroPhysics↗
DOE OSTI2024

PhILMs: Collaboratory on Mathematics and Physics-Informed Learning Machines for Multiscale and Multiphysics Problems

The landscape of computational science and engineering is continually evolving, with the challenge of high-dimensional regression problems standing as a significant hurdle in numerous scientific endeavors. Addressing this challenge, our research, funded by this award, has led to the development of an innovative computational framework known as Probabilistic Partition of Unity Networks (PPOU-Nets). This initiative represents a collaborative effort to harness the potential of mathematics and physics-informed machine learning in tackling multiscale and multiphysics problems prevalent in high-dimensional spaces. Through this work, we have proposed a novel methodology that seamlessly integrates adaptive dimensionality reduction and a mixture of experts model, thereby facilitating a more efficient and accurate approximation of complex functions. This research effort has not only advanced the state of computational science but also opened new avenues for exploration in quantum computing and beyond. This report outlines the motivation, methodology, key findings, and implications of our work, underscoring our contributions to the broader scientific community and the potential pathways for future research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multi-Physics Topology Optimization for Dual Flow Heat Exchangers

Current heat exchanger (HX) designs are subjected to strict constraints pertaining to their manufacturability through conventional lengthy and expensive processes consisting of subtractive, forming and brazing processes. Therefore, existing HXs are typically restricted to the classical and rather simple geometries, such as plate-fin or shell-tube geometries, with lower efficiency and larger size. To increase HX efficiencies, novel designs are needed. Recent advances in topology optimization (TO) and additive manufacturing (AM) offer significant flexibility in design and fabrication of complex geometries, with potentially superior thermo-mechanical performance and high-power density. On the other hand, there is no commercially available software tool that addresses the combined coupling of structural, fluid dynamics, and thermal with multiple materials (hot and cold streams, solid, and void space) in TO of HXs. The goal of this project is to develop a multi-physics multi-phase TO approach to enhance the performance of HXs. The optimized design will be additively manufactured and tested in a physical environment to quantify its performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗