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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The cosmological bootstrap: inflationary correlators from symmetries and singularities

Scattering amplitudes at weak coupling are highly constrained by Lorentz invariance, locality and unitarity, and depend on model details only through coupling constants and the particle content of the theory. For example, four-particle amplitudes are analytic for contact interactions and have simple poles with appropriately positive residues for tree-level exchange. In this paper, we develop an understanding of inflationary correlators which parallels that of flat-space scattering amplitudes. Specifically, we study slow-roll inflation with weak couplings to extra massive particles, for which all correlation functions are controlled by an approximate conformal symmetry on the boundary of the spacetime. After systematically classifying all possible contact terms in de Sitter space, we derive an analytic expression for the four-point function of conformally coupled scalars mediated by the tree-level exchange of massive scalars. Conformal symmetry implies that the correlator satisfies a pair of differential equations with respect to spatial momenta, encoding bulk time evolution in purely boundary terms. The absence of unphysical singularities (and the correct normalization of physical ones) completely fixes this correlator. Moreover, a “spin-raising” operator relates it to the correlators associated with the exchange of particles with spin, while “weight-shifting” operators map it to the four-point function of massless scalars. We explain how these de Sitter four-point functions can be perturbed to obtain inflationary three-point functions. Using our formalism, we reproduce many classic results in the literature, such as the three-point function of slow-roll inflation, and provide a complete classification of all inflationary three- and four-point functions arising from weakly broken conformal symmetry. Remarkably, the inflationary bispectrum associated with the exchange of particles with arbitrary spin is completely characterized by the soft limit of the simplest scalar-exchange four-point function of conformally coupled scalars and a series of contact terms. Finally, we demonstrate that the inflationary correlators contain flat-space scattering amplitudes via a suitable analytic continuation of the external momenta, which can also be directly connected with the signals for particle production seen in the squeezed limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A two-and-a-half dimensional symplectic space-charge solver

The nonlinear space-charge effect plays a significant role in high-intensity accelerators and has been extensively studied using multi-particle tracking methods. In this paper, we present a novel 2.5- dimensional symplectic space-charge solver specifically designed for long beam bunches. We begin by detailing its application to a transverse Gaussian density distribution under open boundary conditions in a straight system, where a semi-analytical expression is derived. We then demonstrate the solver’s adaptation to arbitrary distributions in open space, as well as within rectangular and round conducting pipes. Finally, we discuss the extension of this solver to circular accelerator systems. This study shows that the fast 2.5-dimensional solver can be a good approximation to the fully three-dimensional solver for long bunches in large circular accelerators.

Beam code development & simulation techniques↗
DOE OSTI2020

Equation of State and Progenitor Dependence of Stellar-mass Black Hole Formation

The core collapse of a massive star results in the formation of a proto-neutron star (PNS). If enough material is accreted onto a PNS, it will become gravitationally unstable and further collapse into a black hole (BH). We perform a systematic study of failing core-collapse supernovae in spherical symmetry for a wide range of pre-supernova progenitor stars and equations of state (EOSs) of nuclear matter. We analyze how variations in progenitor structure and the EOS of dense matter above nuclear saturation density affect the PNS evolution and subsequent BH formation. Comparisons of core collapse for a given progenitor star and different EOSs show that the path traced by the PNS in mass-specific entropy phase space ${M}_{\mathrm{grav}}^{\mathrm{PNS}}-\tilde{s}$ is well correlated with the progenitor compactness and is almost EOS independent, apart from the final end point. Furthermore, BH formation occurs, to a very good approximation, soon after the PNS overcomes the maximum gravitational mass supported by a hot NS with constant specific entropy equal to $\tilde{s}$. These results show a path to constraining the temperature dependence of the EOS through the detection of neutrinos from a failed galactic supernova.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

An Open-Source Framework for Rapid Validation of Scientific ASICs

Spacely is an open-source framework for the post-silicon validation of analog, digital, and mixed-signal ASICs (Application-Specific Integrated Circuits) which maximizes the reuse of hardware and software, reducing the time taken to achieve meaningful test results. Spacely specifically addresses the needs of small, flexible ASIC design teams commonly found in academia or research institutions which benefit most from sharing the overhead of test stand creation between many unique ASIC designs. Spacely is a set of software, firmware, and design practices. It targets two primary hardware platforms (NI-PXI and Caribou) as well as offering extensible support for bench instruments. Spacely provides a high-level Python interface to all test hardware for accessibility, while also giving more sophisticated teams the opportunity to integrate custom test firmware. The design principles of Spacely are presented in brief. Current documentation is available at https://github.com/SpacelyProject/spacely-docs.

Quinn, Adam [Fermilab]↗
DOE OSTI2024

An Open-Source Framework for Rapid Validation of Scientific ASICs

Spacely is an open-source framework for the post-silicon validation of analog, digital, and mixed-signal ASICs (Application-Specific Integrated Circuits) which maximizes the reuse of hardware and software, reducing the time taken to achieve meaningful test results. Spacely specifically addresses the needs of small, flexible ASIC design teams commonly found in academia or research institutions which benefit most from sharing the overhead of test stand creation between many unique ASIC designs. Spacely is a set of software, firmware, and design practices. It targets two primary hardware platforms (NI-PXI and Caribou) as well as offering extensible support for bench instruments. Spacely provides a high-level Python interface to all test hardware for accessibility, while also giving more sophisticated teams the opportunity to integrate custom test firmware. The design principles of Spacely are presented, along with a demonstrative example of using Spacely to test a pixel detector readout ASIC.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Open-cycle thermochemical energy storage for building space heating: Practical system configurations and effective energy density

Salt-hydrate thermochemical materials (TCM) are promising candidates for energy storage systems for building space heating due to their high theoretical energy density and the need for low regeneration temperature. However, water vapor is required to drive the hydration process of the TCM reactor, which poses a challenge during winter when water vapor is typically scarce. Using indoor air directly lowers the building's humidity to an unconformable level in practice, while the cold outdoor air contains limited moisture. Here we consider different integration strategies for open-cycle TCM reactors in buildings and develop a model to simulate their thermal performance across diverse buildings and climates, specifically for building space heating. The potential energy densities and the levelized cost of storage of the TCM reactor are evaluated in practical scenarios to demonstrate the load-shifting potential of TCM systems for heating applications. We use a strontium chloride (SrCl 2 )-based composite as the baseline and explore the impact of various reactor and material changes to the energy density and levelized cost of storage.

25 ENERGY STORAGE↗
DOE OSTI2022

High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown that the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known as pseudo-Hamiltonians, can be constructed for the 3d transition metal atoms, entirely removing the need for any localization scheme in the DMC projector. As a proof of principle, we demonstrate the approach for the case of Co. In order to minimize errors in the pseudo-Hamiltonian at the many-body level, we generalize the recently proposed correlation-consistent pseudopotential generation scheme to successively close semilocal representations of the differential potentials. Our generation scheme successfully produces potentials tailored specifically for real space projector quantum Monte Carlo methods with low error at the many-body level, i.e., with many-body scattering properties very close to relativistic all-electron results. In particular, we show that the agreement with respect to atomic and molecular quantities reach chemical accuracy in many cases-on par with the most accurate semilocal pseudopotentials available. Further, our pseudo-Hamiltonian generation scheme utilizes standard quantum chemistry codes designed only to work with semilocal pseudopotentials, enabling straightforward generation of pseudo-Hamiltonians for additional elements in future works.

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

Post-irradiation examination of UN-Mo-W fuels for space nuclear propulsion

The National Aeronautics and Space Administration's return to space nuclear propulsion stems from the need for a more efficient method of space travel. Nuclear thermal propulsion systems have been shown to be two times more efficient than chemical propulsion. NASA's Sirius program was created to fabricate and test fuels for space nuclear propulsion, specifically to determine their performance under prototypical startup conditions. The Sirius project featured 4 test capsules, Sirius-1 featured uranium nitride fuel dispersed in a matrix of tungsten and rhenium, while Sirius-2A, -2B, and -3 featured uranium nitride-molybdenum-tungsten fuel (UN-Mo-W). This study discusses the Sirius-2A and -2B irradiation experiments at the Idaho National Laboratory, specifically their performance under irradiation at the Transient Reactor Test Facility. It was found that the fuel samples overall did not exhibit significant cracking, though the Sirius-2A fuel did have one large crack on the surface of the fuel. There was minimal hydrogen absorption in the samples, though it is unknown if the absorption occurred during irradiation or during fabrication. Mechanical testing indicated that the UN fuel demonstrated ceramic behavior as expected, and the Mo/W matrix demonstrated linear elastic behavior to failure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Local SU(2) × U(1) quark flavor symmetry in the RS bulk

We propose a model of quark flavor based on an additional SU(2) × U(1) local symmetry in a warped extra dimensional bulk. In contrast to other works, we break the additional gauge symmetry in the bulk via two complex scalars which acquire bulk vevs, rather than relying on brane-localized symmetry breaking. A gauge-covariant Kaluza-Klein decomposition of a theory with a bulk spontaneously broken gauge symmetry is performed, and exact expressions for the bulk profiles of all physical particles in such systems are given. The SM quark masses and mixings are then recreated using gauge-covariant bulk quark mass terms and Yukawa-like couplings to the new bulk scalars. A numerical sampling of points in the model parameter space that recreate the quark masses and mixings is performed at a KK scale of M KK = 5 TeV. We then compute the ΔF = 2 4-quark operators arising from our new flavor gauge bosons and scalars, and those arising from Kaluza-Klein modes of SM gauge bosons. By decoupling one of our bulk scalar fields to all quark fields except the right-handed up-like sector, we find that it is possible to greatly suppress tree-level contributions to the highly constrained Kaon mixing parameters. Instead, the dominant constraints on the model emerge from neutral Bd and D meson mixing. These constraints are explored with our numerical sampling of the model parameter space, and the specific contribution of the new flavor gauge bosons and scalars is discussed. We find that for a significant range of realistic flavor gauge couplings, the new gauge bosons compete with the normally dominant gluon flavor-changing currents, but flavor-changing operators emerging from the bulk scalar fields are highly suppressed. Finally, we briefly comment on flavor constraints that are independent of the flavor gauge sector arising from the Z$\overline{b}$ L b L coupling and rare top decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

First observation and study of the $K^± → π^0π^0μ^±ν$ decay

The NA48/2 experiment at CERN reports the first observation of the $K^± → π^0π^0μ^±$ν decay based on a sample of 2437 candidates with 15% background contamination collected in 2003–2004. The decay branching ratio in the kinematic region of the squared dilepton mass above 0.03 GeV 2 /c 4 is measured to be (0.65 ± 0.03) × 10 –6 . The extrapolation to the full kinematic space, using a specific model, is found to be (3.45 ± 0.16) × 10 –6 , in agreement with chiral perturbation theory predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Using time reversal with long duration broadband noise signals to achieve high amplitude and a desired spectrum at a target location

Time Reversal (TR) is a signal processing technique that can be used to focus acoustic waves to a specific location in space, with most applications aiming to create an impulsive focus. Here, this study instead aims to focus long-duration noise signals using TR. This paper seeks to generate higher amplitude noise at a desired location over an existing method of broadcasting equalized noise. Additionally, this paper explores various characteristics associated with focusing long duration noise using TR. The dependence of the focal amplitude on the duration of the focused signal is explored as well as the implications of using multiple sources when focusing noise. The focal amplitude decreases with longer duration and then levels off when the duration exceeds a few seconds. Coherent addition of focused noise is observed if all loudspeakers have coherent noise signals convolved with their reversed impulse responses. Lastly, focusing noise with a desired spectrum is explored.

42 ENGINEERING↗
DOE OSTI2022

Optimizing molecular light absorption in the strong coupling regime for solar energy harvesting

The strong coupling of optical absorbers (e.g., molecules or semiconductors) to confined photonic modes fundamentally alters the physical properties of the coupled system via the formation of hybrid light-matter states. One potential application of strong light-matter coupling relies on exploiting it to localize light-induced charge excitation processes to small volumes of material. Applications that would benefit from this localization include thin-film photovoltaics, photodetection, photocatalysis, and others, where the overall performance depends on the ability of a material to amplify light absorption (i.e., the formation of electron-hole pairs) within specific locations in space. This contribution investigates how strong light-matter coupling affects light absorption rates in molecular absorbers coupled to photonic nanostructures. Here, our results show that the molecular light absorption efficiencies are highest in configurations where the strongly coupled molecules interact directly with the incoming photon flux. We also identify a nonlinear dependence in the molecular absorption as a function of concentration, unique to the strongly coupled systems. Based on these results, we propose design principles for engineering nanostructured systems that allow for high efficiencies of charge carrier localization into strongly coupled absorbers.

14 SOLAR ENERGY↗
DOE OSTI2021

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Accurate and affordable methods to characterize the electronic structure of solids are important for targeted materials design. Embedding-based methods provide an appealing balance in the trade-off between cost and accuracy-particularly when studying localized phenomena. Here, we use the density matrix embedding theory (DMET) algorithm to study the electronic excitations in solid-state defects with a restricted open-shell Hartree-Fock (ROHF) bath and multireference impurity solvers, specifically, complete active space self-consistent field (CASSCF) and n-electron valence state second-order perturbation theory (NEVPT2). In this work, we apply the method to investigate the electronic excitations in an oxygen vacancy (OV) on a MgO(100) surface and find absolute deviations within 0.05 eV between DMET using the CASSCF/NEVPT2 solver, denoted as CAS-DMET/NEVPT2-DMET, and the nonembedded CASSCF/NEVPT2 approach. Next, we establish the practicality of DMET by extending it to larger supercells for the OV defect and a neutral silicon vacancy in diamond where the use of nonembedded CASSCF/NEVPT2 is extremely expensive.

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

Tutorial: Machine-Learning-Based CREASE-2D Analysis of 2D SAXS Profiles to Characterize Anisotropic Nanostructures in Soft Materials

We present a tutorial to guide users on how to extend the Computational Reverse Engineering Analysis of Scattering Experiments-2D (CREASE-2D) framework to interpret their experimental two-dimensional small-angle scattering (SAS) data from soft materials (e.g., polymers, peptide amphiphiles, biomolecular fibrils). Unlike most traditional SAS analysis approaches, which typically rely on azimuthally averaged onedimensional (1D) profiles, CREASE-2D utilizes the complete 2D scattering profile to reveal information about anisotropy in the structure. In past applications, CREASE has provided insights into complex structural features, including the cross-sectional shapes of assembled nanostructures and dispersity in these features, which are difficult to discern with existing analytical models. While (1D- ) CREASE has been applied to SANS and SAXS data, this tutorial shares the steps for implementing CREASE-2D using an example of a dipeptide solution system, for which we have SAXS data. We present details for these steps involved in using CREASE-2D to interpret SAXS profiles: how to preprocess SAXS data, define relevant structural features, generate three-dimensional real-space structures for specific values of these features, train a machine learning (ML) surrogate model to predict scattering profiles for given structural features, and optimize these features using genetic algorithms (GA). Then, we use these steps to interpret complex 2DSAXS data collected from dipeptide solutions that, in microscopy images, exhibit nanoscale structures that could be elliptical tubes/ flat tapes/cylinders or a combination of these cross sections. Open-source codes, computational hardware, and software requirements, as well as the strengths and limitations of this protocol, are also presented. We expect researchers working with (soft) biomaterials, peptide amphiphiles, amphiphilic polymer solutions, polymer nanocomposites, and blends of particles/polymers will find this CREASE-2D method and this tutorial of use.

CREASE↗
DOE OSTI2021

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

We present a reduced scaling and exact reformulation of state specific complete active space second-order perturbation (CASPT2) analytical gradients in terms of the MP2 and Fock derivatives using the supporting subspace method. This work follows naturally from the supporting subspace formulation of the CASPT2 energy in terms of the MP2 energy using dressed orbitals and Fock builds. For a given active space configuration, the terms corresponding to the MP2-gradient can be evaluated with O(N5) operations, while the rest of the calculations can be computed with O(N3) operations using Fock builds, Fock gradients, and linear algebra. When tensor-hyper-contraction is applied simultaneously, the computational cost can be further reduced to O(N4) for a fixed active space size. The new formulation enables efficient implementation of CASPT2 analytical gradients by leveraging the existing graphical processing unit (GPU)-based MP2 and Fock routines. We present benchmark results that demonstrate the accuracy and performance of the new method. Example applications of the new method in ab initio molecular dynamics simulation and constrained geometry optimization are given.

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

Evaluation of the potential for wake steering for U.S. land-based wind power plants

The wind power plant-wide control strategy known as wake steering involves the misalignment of upstream turbines with the wind direction to deflect wakes away from downstream turbines, increasing net wind plant power production. In this paper, we evaluate the potential of wake steering for U.S. land-based wind power plants. First, we outline a method for simulating and optimizing wake steering control for existing wind plants by combining the flow redirection and induction in steady state wake steering engineering model with the U.S. Wind Turbine Database and Wind Integration National Dataset Toolkit wind resource dataset. Next, to better understand the potential benefits of wake steering beyond those for existing wind plants, we evaluate the relative impacts of turbine specific power, turbine spacing, and mean wind speed on energy gain and levelized cost of energy (LCOE) using a model land-based wind power plant. For a subset of 60 existing wind plants, assuming a constant turbulence intensity of 8%, wake steering was found to yield an average annual energy production (AEP) gain of 0.80%, equivalent to recovering 13.85% of baseline wake losses. Further, we present a linear approximation between baseline wake losses and AEP gains that can be used to estimate wake steering gains for other wind power plants. Highlighting additional benefits of wake steering, for the model wind power plant we found that energy gains from wake steering enabled an approximate 30% reduction in turbine spacing while keeping LCOE constant.

17 WIND ENERGY↗
DOE OSTI2023

Search for CP violation using $\hat{T}$-odd correlations in $B^0→p⁢\overline{p}K^{+}⁢\pi^-$ decays

A search for CP and P violation in charmless four-body B 0 → p$\overline{p}$K + ⁢π – decays is performed using triple-product asymmetry observables. It is based on proton-proton collision data collected by the LHCb experiment at center-of-mass energies of 7, 8 and 13 TeV, corresponding to a total integrated luminosity of 8.4 fb –1 . The CP- and P-violating asymmetries are measured both in the integrated phase space and in specific regions. No evidence is seen for CP violation. P-parity violation is observed at a significance of 5.8 standard deviations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Code for the manuscript titled "Blackout Diffusion: Generative Diffusion Models in Discrete-State Spaces"

We would like to disclose two scripts, written in Jupyter notebook, in which we implement the "Blackout Diffusion Process" described in the manuscript "Blackout Diffusion: Generative Diffusion Models in Discrete-State Spaces" (LA-UR-23-20509), to be submitted to the International Conference of Machine Learning (ICML). The abstract of the manuscript is append below. == Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, which occur in many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process. We relate the theory to the existing continuous-state Gaussian diffusion and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce "Blackout Diffusion", which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10 dataset confirm the feasibility of generative diffusion modeling in a discrete space. Generalizing from specific (Gaussian) forward processes to a more general framework also sheds light on how to interpret generative diffusion models and their mathematical structure, which we comment on.

Lin, Yen Ting↗