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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Embedding a Critical Point in a Hadron to Quark–Gluon Crossover Equation of State

It is shown how to embed a critical point in a smooth background equation of state so as to yield the critical exponents and critical amplitude ratios expected of a transition in the same universality class as the liquid–gas phase transition and the 3D Ising model. There are only two independent critical exponents; the relations α + 2β + $\gamma$ = 2 and β(δ - 1) = $\gamma$ arise automatically, as does a new relation between the two critical amplitudes. The resulting equation of state has parameters which may be inferred by hydrodynamic modeling of heavy-ion collisions in the Beam Energy Scan II at the Relativistic Heavy Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Numerical Modelling of a Two-Body Point Absorber Featuring Variable Geometry

This work presents a novel wave energy converter (WEC) device concept that incorporates variable geometry modules into a two-body point absorber type WEC. The variable geometry modules consist of air inflatable bags in the surface float and a water inflatable ring in the reaction body. The variable geometry floats are able to provide greater control over the device hydrodynamics; they can be inflated or deflated to emphasize either power absorption or load shedding. The device geometry is controlled in a quasi-static fashion, while the power take-off (PTO) unit is controlled on a wave-to-wave timescale. The surface float is tethered directly to the submerged reaction body through PTO tether lines. A linear time-domain analysis, conducted using open-source Wave Energy Converter (WEC-Sim) software, was used to estimate the absorbed power of the WEC in sea states defined by the Wave Energy Prize. WEC power performance was weighted against the expected capital cost of building the load bearing structure of the device, providing an estimated ACE value. The inclusion of the variable geometry modules was shown to be effective in altering the device geometry to improve power capture with a near proportional increase in expected costs, providing a nearly constant power-to-cost ratio.

cost of energy↗
DOE OSTI2022

Uncertainty Quantification for Point Spread Functions in X-Ray Radiography

X-ray radiographers have tools for estimating the point spread function (PSF) which determines the extent of the blur in images. Knowledge of uncertainties in their estimations can be extremely valuable, and existing methods do not provide this information. We have developed a new technique using a Bayesian framework that will provide useful uncertainties to the estimated PSF.

point spread function↗
DOE OSTI2022

Experiments to Measure the Inversion Point of the Isothermal Reactivity Coefficient in a Water-Moderated Pin-Fueled Critical Assembly at Sandia

A new set of critical experiments exploring the temperature-dependence of the reactivity in a critical assembly is described. In the experiments, the temperature of the critical assembly will be varied to determine the temperature that produces the highest reactivity in the assembly. This temperature is the inversion point of the isothermal reactivity coefficient of the assembly. An analysis of relevant configurations is presented. Existing measurements are described and an analysis of these experiments presented. The overall experimental approach is described as are the modifications to the critical assembly needed to perform the experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Discrete-Element and Material-Point Method (DEM and MPM) Based Solvers for Sustainable Technologies

We present the use of discrete element method (DEM) and material point method (MPM) in three relevant green technology applications that include biomass feedstock handling, lithium-ion battery manufacturing, and high-pressure reverse osmosis. Our open-source DEM and MPM solvers are developed using performance portable grid and particle management library, AMReX, thus enabling superior performance on NVIDIA and AMD GPUs with > 100 million particles. Our DEM solver resolves the motion of individual particles in a granular system and includes a bonded sphere method for modeling non-spherical particles along with Hertzian and liquid bridge-based contact models. We simulate highly variable biomass feedstock flows in large-scale hoppers for biofuel production and electrode calendering in battery manufacturing using DEM. Our simulations predict flow blockage in large scale biomass hoppers and electrode microstructure variations, thus providing valuable information for biofuel and battery manufacturers, respectively. The second half of the talk will be on MPM and its application towards pore resolved simulations of reverse osmosis membranes under compressive loads. We present a validation study of our MPM simulations with membrane microscopy imaging thus providing useful insights on membrane stability under high pressure conditions. We also present a spectral stability analysis of using linear hat, quadratic and cubic spline basis in MPM indicating regions of numerical stability.

BIOMASS FUELS,MATHEMATICS AND COMPUTING↗
DOE OSTI2024

(Doublon) Benchmarking of Different Inverse Point Kinetics Implementations for an Autocorrected Reactimeter Algorithm

In November 2017, the Transient Reactor Test Facility returned to operation. Since that time, many transient test series have been completed, such as the Transient Heatsink Overpower Response capsule (THOR), the Transient Water Irradiation System for TREAT (TWIST), and Sirius. Each has provided valuable data for materials performance and reactor safety that can be applied in future designs. During each experimental series, detector count rates provided important information on the core behavior during transients. However, a limitation of these data is that variations in the neutron distribution during experiments can cause errors when attempting to infer reactivity evolution from detector signals. Neutron physics codes can be used to compute the flux shape variations. However, this is a poor solution when the experimental data is used for code verification, validation and uncertainty quantification. Indeed, if the output of the code is used both as a reference and to correct what the reference is compared to, the circular dependency limits the quality of the verification, validation and uncertainty quantification approach. To overcome this problem, the autocorrected reactimeter algorithm (ACRA) has been developed. This approach infers a time-dependent reactivity evolution by testing different spatial corrections and selecting the one that minimizes reactivity variations when the core is in a frozen configuration (i.e., when there is no variation in parameters affecting reactivity). However, the scope of this method was limited to transients where there were negligible thermal feedback. Indeed, the core is never in a frozen configuration when the fuel temperature varies during the whole transient. This is our motivation for developing an improved version of the ACRA that does not require frozen configurations. To develop this new algorithm, we need a precise and unbiased implementation of the inverse point kinetic equations (IPKEs) as any error in the reactivity evaluation will be propagated into the choice of the optimal spatial correction. Indeed, the previous reactimeter algorithm would use approximations, such as a negligible flux amplitude derivative, to focus on rapidity. For the numerical validation of ACRA, we aim at absolute error under for reactivity derived from signals similar to the one of this study. In this summary, we test eight different IPKE implementations. Each will process a mockup signal built for this study, similar to those that the future ACRA will process. Each reactivity output will be compared to the reference reactivity that has been used to generate the mockup signal. The implementation minimizing the difference with the reference reactivity will be used in the development of a new ACRA formulation.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe 2 O 3 → Fe 3 O 4 → FeO Transformation

Understanding how point defects in the bulk govern redox transformations is essential for advancing hydrogen-based metal production and designing high-performance oxide materials. This study reveals the atomic-scale mechanisms driving hydrogen-induced reduction of γ-Fe 2 O 3 to Fe 3 O 4 , focusing on how bulk vacancy dynamics dictate structural evolution and reaction kinetics. A key finding is the pronounced contrast in defect behavior between the two oxides: in γ-Fe 2 O 3 , intrinsic Fe vacancies promote oxygen vacancy clustering, destabilizing the local lattice and driving nanopore formation. In contrast, Fe 3 O 4 exhibits a higher oxygen vacancy formation energy and lacks intrinsic Fe vacancies, suppressing vacancy aggregation and maintaining a dense, pore-free structure. This divergence governs distinct reduction pathways—γ-Fe 2 O 3 undergoes an interface-reaction-limited transformation confined to the γ-Fe 2 O 3 /Fe 3 O 4 boundary, while Fe 3 O 4 supports a uniform increase in oxygen vacancy concentration, enabling bulk-phase reduction to lower-oxide FeO. Integrated in situ electron microscopy and density functional theory modeling uncover a vacancy-mediated mechanism, where synergistic cation-anion vacancy dynamics steer microstructure evolution and phase progression. These insights highlight the critical role of vacancy dynamics in controlling oxide reactivity and offer a pathway toward vacancy engineering to enhance reduction kinetics in hydrogen metallurgy and to tailor porosity, reactivity, and structural resilience in oxide-based catalysts and energy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Library of Atomically Thin 2D Materials Featuring the Conductive-Point Resistive Switching Phenomenon

Non-volatile resistive switching (NVRS) is a widely available effect in transitional metal oxides, colloquially known as memristors, and of broad interest for memory technology and neuromorphic computing. Until recently, NVRS was not known in other transitional metal dichalcogenides (TMDs), an important material class owing to their atomic thinness enabling the ultimate dimensional scaling. Here, various monolayer or few-layer 2D materials are presented in the conventional vertical structure that exhibit NVRS, including TMDs (MX 2 , M = transitional metal, e.g., Mo, W, Re, Sn, or Pt; X = chalcogen, e.g., S, Se, or Te), TMD heterostructure (WS2/MoS2), and an atomically thin insulator (h-BN). These results indicate the universality of the phenomenon in 2D non-conductive materials, and feature low switching voltage, large ON/OFF ratio, and forming-free characteristic. A dissociation–diffusion–adsorption model is proposed, attributing the enhanced conductance to metal atoms/ions adsorption into intrinsic vacancies, a conductive-point mechanism supported by first-principle calculations and scanning tunneling microscopy characterizations. Our results motivate further research in the understanding and applications of defects in 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chemical Interpretation of Charged Point Defects in Semiconductors: A Case Study of Mg 2 Si

The electronic structures of charged point defects influence electrical and optical properties of semiconductors. Understanding the orbital interactions responsible for the electronic structures of defects therefore promotes a chemical intuition for defect-driven mechanisms in semiconductors. In this tutorial, we discuss a molecular orbital theory-based framework for understanding defect-induced electronic states based on local chemical interactions between the defect and the atoms surrounding the defect site. By using Mg 2 Si as a case study, we show how both the chemical interactions and molecular orbitals (i. e., wave functions) responsible for the charge state(s) of a defect can be understood from the bonding symmetry of the defect site. We anticipate that a chemistry-based perspective of charged defects will enrich defect engineering efforts for electronic and optical materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Converting Second‐Order Saddle Points to Transition States: New Principles for the Design of 4π Photoswitches

Abstract Molecular photoswitches have demonstrated potential for storing solar energy at the molecular level, with power densities comparable to commercial batteries and hydroelectric energy storage. However, development of efficient photoswitches is hindered by limitations in cyclability and optical properties of existing materials. We here demonstrate that certain limitations in photoswitches based on electrocyclizations stem from the issue of controlling competition between Woodward‐Hoffmann allowed and forbidden pathways. Our approach moves beyond the traditional view of activation barriers and reveals that second‐order saddle points are crucial in dictating the competition between disrotatory and conrotatory pathways. These insights suggest new opportunities to manipulate the competition between these pathways through geometric constraints, fundamentally altering the connectivity of the potential energy surface. Our study also emphasizes the necessity of multi‐reference methods and the need to conduct higher‐dimensional explorations for competing pathways beyond photoswitch design.

Chemistry↗
DOE OSTI2024

Transcriptomics-Based Points of Departure for Daphnia magna Exposed to 18 Per- and Polyfluoroalkyl Substances

Here, per- and polyfluoroalkyl substances (PFAS) represent a large group of contaminants of concern based on their widespread use, environmental persistence, and potential toxicity. Many traditional models for estimating toxicity, bioaccumulation, and other toxicological properties are not well suited for PFAS. Consequently, there is a need to generate hazard information for PFAS in an efficient and cost-effective manner. In the present study, Daphnia magna were exposed to multiple concentrations of 22 different PFAS for 24 h, in 96-well plate format. Following exposure, whole body RNA was extracted and extracts, each representing five exposed individuals, were subjected to RNA sequencing. Following analytical measurements to verify PFAS exposure concentrations, and quality control on processed cDNA libraries for sequencing, concentration-response modeling was applied to the data sets for 18 of the tested compounds, and the concentration at which a concerted molecular response occurred (transcriptomic point of departure; tPOD) was calculated. The tPODs, based on measured concentrations of PFAS, generally ranged from 0.03-0.58 µM (9.9-350 µg/L; interquartile range). In most cases, these concentrations were two orders of magnitude lower than similarly calculated tPODs for human cell lines exposed to PFAS. They were also lower than apical effect concentrations reported for seven PFAS for which some crustacean or invertebrate toxicity data were available, although there were a few exceptions. Despite being lower than most other available hazard benchmarks, Daphnia magna tPODs were, on average, four orders of magnitude greater than the maximum aqueous concentrations of PFAS measured in Great Lakes tributaries. Overall, this high throughput transcriptomics assay with Daphnia magna holds promise as a component of a tiered hazard evaluation strategy employing new approach methodologies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Protein model quality assessment using rotation–equivariant transformations on point clouds

Machine learning research concerning protein structure has seen a surge in popularity over the last years with promising advances for basic science and drug discovery. Working with macromolecular structure in a machine learning context requires an adequate numerical representation, and researchers have extensively studied representations such as graphs, discretized 3D grids, and distance maps. As part of CASP14, we explored a new and conceptually simple representation in a blind experiment: atoms as points in 3D, each with associated features. These features—initially just the basic element type of each atom—are updated through a series of neural network layers featuring rotation-equivariant convolutions. Starting from all atoms, we further aggregate information at the level of alpha carbons before making a prediction at the level of the entire protein structure. We find that this approach yields competitive results in protein model quality assessment despite its simplicity and despite the fact that it incorporates minimal prior information and is trained on relatively little data. As a result, its performance and generality are particularly noteworthy in an era where highly complex, customized machine learning methods such as AlphaFold 2 have come to dominate protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Approaching the self-dual point of the sinh-Gordon model

One of the most striking but mysterious properties of the sinh-Gordon model (ShG) is the b → 1/b self-duality of its S-matrix, of which there is no trace in its Lagrangian formulation. Here b is the coupling appearing in the model’s eponymous hyperbolic cosine present in its Lagrangian, cosh(bΦ). In this paper we develop truncated spectrum methods (TSMs) for studying the sinh-Gordon model at a finite volume as we vary the coupling constant. We obtain the expected results for b << 1 and intermediate values of b, but as the self-dual point b = 1 is approached, the basic application of the TSM to the ShG breaks down. We find that the TSM gives results with a strong cutoff Ec dependence, which disappears according only to a very slow power law in Ec. Standard renormalization group strategies — whether they be numerical or analytic — also fail to improve upon matters here. We thus explore three strategies to address the basic limitations of the TSM in the vicinity of b = 1. In the first, we focus on the small-volume spectrum. We attempt to understand how much of the physics of the ShG is encoded in the zero mode part of its Hamiltonian, in essence how ‘quantum mechanical’ vs ‘quantum field theoretic’ the problem is. In the second, we identify the divergencies present in perturbation theory and perform their resummation using a supra-Borel approximate. In the third approach, we use the exact form factors of the model to treat the ShG at one value of b as a perturbation of a ShG at a different coupling. In the light of this work, we argue that the strong coupling phase b > 1 of the Lagrangian formulation of model may be different from what is naïvely inferred from its S-matrix. In particular, we present an argument that the theory is massless for b > 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Three-point functions in $\mathrm{ABJM}$ and Bethe Ansatz

We develop an integrability-based framework to compute structure constants of two sub-determinant operators and a single-trace non-BPS operator in ABJM theory in the planar limit. In this first paper, we study them at weak coupling using a relation to an integrable spin chain. We first develop a nested Bethe ansatz for an alternating SU(4) spin chain that describes single-trace operators made out of scalar fields. We then apply it to the computation of the structure constants and show that they are given by overlaps between a Bethe eigenstate and a matrix product state. We conjecture that the determinant operator corresponds to an integrable matrix product state and present a closed-form expression for the overlap, which resembles the so-called Gaudin determinant. We also provide evidence for the integrability of general sub-determinant operators. The techniques developed in this paper can be applied to other quantities in ABJM theory including three-point functions of single-trace operators.

1/N Expansion↗
DOE OSTI2024

One- and two-dimensional higher-point conformal blocks as free-particle wavefunctions in $$ {\textrm{AdS}}_3^{\otimes m} $$

Abstract We establish that all of the one- and two-dimensional global conformal blocks are, up to some choice of prefactor, free-particle wavefunctions in tensor products of AdS 3 or limits thereof. Our first core observation is that the six-point comb-channel conformal blocks correspond to free-particle wavefunctions on an AdS 3 constructed directly in cross-ratio space. This construction generalizes to blocks for a special class of diagrams, which are determined as free-particle wavefunctions in tensor products of AdS 3 . Conformal blocks for all the remaining topologies are obtained as limits of the free wavefunctions mentioned above. Our results show directly that the integrable models associated with all one- and two-dimensional conformal blocks can be seen as limits of free theory, and manifest a relation between AdS and CFT kinematics that lies outside of the standard AdS/CFT dictionary. We complete the discussion by providing explicit Feynman-like rules that can be used to work out blocks for all topologies, as well as a Mathematica notebook that allows simple computation of Casimir equations and series expansions for blocks, by requiring just an OPE diagram as input.

Physics↗
DOE OSTI2024

Landau singularities of the 7-point ziggurat. Part II

We solve the Landau equations to find the singularities of nine three-loop 7-point graphs that arise as relaxations of the graph studied in [22]. Along the way we establish that Y – Δ equivalence fails for certain branches of solutions to the Landau equations. We find two graphs with singularities outside the heptagon symbol alphabet; in particular they are not cluster variables of Gr(4, 7). We compare maximal residues of scalar graphs exhibiting these singularities to those in $\mathcal{N}$ = 4 super-Yang-Mills theory in order to probe their cancellation from its amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A two-loop four-point form factor at function level

Recently, the maximally-helicity-violating four-point form factor for the chiral stress-energy tensor in planar $\mathcal{N}$ = 4 super Yang-Mills was computed to three loops at the level of the symbol associated with multiple polylogarithms. It exhibits antipodal self-duality, or invariance under the combined action of a kinematic map and reversing the ordering of letters in the symbol. Here we lift the two-loop form factor from symbol level to function level. We provide an iterated representation of the function’s derivatives (coproducts). In order to do so, we find a three-parameter limit of the five-parameter phase space where the symbol’s letters are all rational. We also use function-level information about dihedral symmetries and the soft, collinear, and factorization limits, as well as limits governed by the form-factor operator product expansion (FFOPE). We provide plots of the remainder function on several kinematic slices, and show that the result is compatible with the FFOPE data. We further verify that antipodal self-duality is valid at two loops beyond the level of the symbol.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The three-point form factor of Tr ϕ 3 to six loops

We study the three-point form factor of the length-three half-BPS operator (Tr ϕ 3 ) in planar $\mathcal{N}$ = 4 Super-Yang-Mills theory, using analyticity and integrability methods. We find that the functions describing the form factor in perturbation theory live in the same restrictive space of multiple polylogarithms as the one describing the form factor of the stress-tensor operator (Tr ϕ 2 ). Furthermore, we find that the leading-order data in the collinear limit provided by the form factor operator product expansion (FFOPE) is enough to fix the form factor uniquely, at least through six loops. We perform various tests of our results using the subleading FFOPE corrections. We also analyze the form factor in the Regge limit where two Mandelstam invariants are large; we obtain a compact representation for the form factor in this limit which is valid to all orders in the coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗