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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 163 records · Page 9

Off-axis representation of hyperbolic mirror shapes for X-ray beamlines

Mirror-centered, closed-form expressions for hyperbolic surfaces used in X-ray beamlines have been derived. Hyperbolic mirrors create a virtual focus or source point and can be used to lengthen or shorten the effective focal distance of a compound optical system. The derivations here express off-axis segments of a hyperbolic surface in terms of the real and virtual focal distances and the incident glancing angle at the center of the mirror. Conventional mathematical expressions of hyperbolic shapes describe the surfaces in Cartesian or polar coordinates centered on an axis of symmetry, necessitating cumbersome rotation and translation to mirror-centered coordinates. The representation presented here, with zero slope and the origin at the central point, is most convenient for modeling, metrology, aberration correction, and general surface analysis of off-axis configurations. The direct derivation avoids the need for nested coordinate transforms. A series expansion provides a helpful approximation; the coefficients of the implicit equation are also provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Process Modeling of CO 2 Absorption with Monoethanolamine Aqueous Solutions Using Rotating Packed Beds

A first-principle process simulation model is presented for the chemical absorption of carbon dioxide (CO 2 ) with monoethanolamine (MEA) aqueous solutions using rotating packed beds (RPB). Built on a proven rate-based packed bed absorber model, the RPB model rigorously simulates the phase and chemical equilibria at the vapor-liquid interface, the heat and mass transfer across the gas and liquid films, the fast reactions between MEA and CO 2 in the liquid film, and the RPB hydraulics. Here, estimation of the mass transfer rate across the liquid film is central to accurate simulation of the CO 2 absorption process with MEA aqueous solutions. We show that the literature lab-scale RPB data for CO 2 removal efficiency can be satisfactorily correlated by introducing a correction factor for the effective packing surface area predicted by the Onda correlation. Given the validated RPB model, we further show that, among the gas-phase mass transfer coefficient, the liquid-phase mass transfer coefficient, and the reaction rate constant for the reaction between amine and CO 2 , the reaction rate constant is the controlling step with the highest potential to enhance the CO 2 absorption performance in RPB.

42 ENGINEERING↗

Hall effect in gated single-wall carbon nanotube films

The presence of hopping carriers and grain boundaries can sometimes lead to anomalous carrier types and density overestimation in Hall-effect measurements. Previous Hall-effect studies on carbon nanotube films reported unreasonably large carrier densities without independent assessments of the carrier types and densities. Here, we have systematically investigated the validity of Hall-effect results for a series of metallic, semiconducting, and metal–semiconductor-mixed single-wall carbon nanotube films. With carrier densities controlled through applied gate voltages, we were able to observe the Hall effect both in the n- and p-type regions, detecting opposite signs in the Hall coefficient. By comparing the obtained carrier types and densities against values derived from simultaneous field-effect-transistor measurements, we found that, while the Hall carrier types were always correct, the Hall carrier densities were overestimated by up to four orders of magnitude. This significant overestimation indicates that thin films of one-dimensional SWCNTs are quite different from conventional hopping transport systems.

42 ENGINEERING↗

Reactions of hydrazine with the amidogen radical and atomic hydrogen

The rate coefficient k 1 for NH 2 + N 2 H 4 was measured to be (5.4 ± 0.4) × 10 –14 cm 3 molecule –1 s –1 at 296 K. NH 2 was generated by pulsed laser photolysis of NH 3 at 193 nm, and monitored as a function of time by pulsed laser-induced fluorescence excited at 570.3 nm under pseudo-first order conditions in the presence of excess N 2 H 4 in an Ar bath gas. This reaction was also investigated computationally, with geometries and scaled frequencies obtained with M06-2X/6-311+G(2df,2p) theory, and single-point energies from CCSD(T)-F12b/cc-pVTZ-F12 theory, plus a term to correct approximately for electron correlation through CCSDT(Q). Three connected transition states are involved and rate constants were obtained via Multistructural Improved Canonical Variational Transition State Theory with Small Curvature Tunneling. Combination of experiment and theory leads to a recommended rate coefficient for hydrogen abstraction of k 1 = 6.3 × 10 –23 T 3.44 exp(+289 K/T) cm 3 molecule –1 s –1 . The minor channel for H + N 2 H 4 forming NH 2 + NH 3 was characterized computationally as well, to yield 5.0 × 10 –19 T 2.07 exp(-4032 K/T) cm 3 molecule –1 s –1 . Finally, these results are compared to several discordant prior estimates, and are employed in an overall mechanism to compare with measurements of half-lives of hydrazine in a shock tube.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Relating flow resistance to equivalent roughness

Describing flow resistance using the physical properties of an underlying surface is a recalcitrant problem in overland flow models. If discharge measurements are available, an equivalent roughness (e.g., Manning’s n) can be calibrated to represent the effects of surface properties within the domain with a single numerical value. Alternatively, the flow resistance can be estimated from discharge and velocity measured at a point, typically a runoff plot outlet. However, such experimental estimates are often inconsistent with the equivalent roughness determined from calibration to discharge, even if both derive from the same dataset. For example, if Manning’s equation is used to parameterize flow resistance, the Manning’s n obtained by calibrating a model to discharge differs from the value of n calculated from measured flow and velocity at the hillslope outlet. Here, this discrepancy is resolved by deriving a correction factor relating experimentally-determined flow resistance to the equivalent roughness. The derived correction factor is tested for four commonly-used resistance formulations using 129 rainfall simulator experiments. The correction factor is necessary to reproduce measured velocities, and yields minor improvements in discharge prediction. Plain Language Summary: Accurate runoff prediction is needed for land and water management in dryland regions, where sporadic and limited rainfall necessitate efficient water use and drought mitigation strategies. The skill of runoff models is known to be hindered by out ability to estimate flow resistance, which is the quantity that describes how energy is lost from flowing water to the underlying surface. Typically, models represent flow resistance with an equivalent roughness, e.g., Manning’s n, that is adjusted until the model can reproduce available discharge observations at watershed scale. However, the flow resistance measured in plot-scale experiments (1–10 m) often exceeds equivalent roughness coefficients by a factor of 10. This means that the direct use of plot-scale experimental data to parameterize runoff models could cause errors in discharge and runoff velocity predictions. Here, we resolve these differences by deriving an analytic correction factor that relates flow resistance to the equivalent roughness required for models to reproduce experimental velocity and discharge data. This correction factor is tested using rainfall simulator data from 129 experiments performed in the US Southwest covering a wide range of precipitation intensities, soil textures and vegetation types. Use of the correction factor substantially improves model prediction of flow velocity, which is needed for reproducing the timing of flood events and the estimation of erosion.

54 ENVIRONMENTAL SCIENCES↗

Quantum error correction in the black hole interior

We study the quantum error correction properties of the black hole interior in a toy model for an evaporating black hole: Jackiw-Teitelboim gravity entangled with a non-gravitational bath. After the Page time, the black hole interior degrees of freedom in this system are encoded in the bath Hilbert space. We use the gravitational path integral to show that the interior density matrix is correctable against the action of quantum operations on the bath which (i) do not have prior access to details of the black hole microstates, and (ii) do not have a large, negative coherent information with respect to the maximally mixed state on the bath, with the lower bound controlled by the black hole entropy and code subspace dimension. Thus, the encoding of the black hole interior in the radiation is robust against generic, low-rank quantum operations. For erasure errors, gravity comes within an O (1) distance of saturating the Singleton bound on the tolerance of error correcting codes. For typical errors in the bath to corrupt the interior, they must have a rank that is a large multiple of the bath Hilbert space dimension, with the precise coefficient set by the black hole entropy and code subspace dimension.

2D gravity↗

Monte Carlo Hauser-Feshbach computer code system to model nuclear reactions: YAHFC

A computer program framework, YAHFC, to model low-energy nuclear reactions is presented. The framework allows for reactions with incident particles ranging from protons/neutrons to alphas and is designed to address reactions that ultimately lead to the formation of compound nuclear systems that then decay statistically as outlined in concepts of Hauser and Feshbach. Additionally, instead of a reaction, it is also possible to model the decay of a nuclear system with an initial excitation and population. The code models nuclear decays with a Monte Carlo process that tracks the decay of each state. This allows for an exact representation of the spectra for all emitted particles in each of the final exit channels and the possibility of generating reaction data for simulation purposes. The program is interfaced with the optical model code system FRESCOX to calculate transmission coefficients as well as the effects of coupled channels and other direct excitations via the distorted wave Born approximation (DWBA). Modules are included to account for nuclear processes such as width corrections, pre-equilibrium emission, and fission. The program is controlled by a series of input commands and while a set of input parameters exists for each projectile and target, the input commands allow for complete control over each input parameter. Extensive data files are produced and a program is provided that converts YAHFC data files into nuclear data library entries in the generalized nuclear data structure (GNDS).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Integration and validation of some modules for modelling of high-speed chemically reactive flows in two-phase gas-droplet mixtures

Three modules are integrated into the built-in OpenFOAM rhoCentralFoam solver towards accurate and efficient modelling of high-speed chemically reactive flows in two-phase gas-droplet mixtures within the OpenFOAM 10.0 framework. The first module is the mixture-averaged diffusion model. The second module is the built-in OpenFOAM Lagrangian solver coupled with optimised droplet drag coefficient and convective heat transfer coefficient sub-models. The last module is a sparse stiff chemistry solver based on dynamic adaptive hybrid integration (AHI-S). The optimised droplet sub-models are first verified in correct implementation for subsequent simulations in this work. Further, they show good accuracy against experimental and analytical data in the modelling of ammonia droplet acceleration and cooling in the flowing and/or low-temperature air. The accuracy and efficiency gains related to the mixture-averaged diffusion model and the AHI-S chemistry solver are examined by simulating 1-D detonation propagation in ammonia droplet-free/laden ammoniaoxygen mixtures. Numerical results of detonation propagation speed, gaseous temperature, density, and species distributions around the induction zone show good agreement with experimental data and analytical solutions. Compared to the built-in OpenFOAM diffusion model, the mixture-averaged diffusion model provides different numerical predictions of pulsating instabilities in detonation propagation. It shows better accuracy in depicting the detonation structure within the droplet-free section attributed to improved multi-component diffusion modelling. Compared to the built-in OpenFOAM solver EulerImplicit (backward Euler), the AHI-S chemistry solver reduces the computational cost by around 50%. It achieves satisfactory accuracy in calculating detonation propagation speed within the droplet-free section with the optimal efficiency when the safety factor, β, equals 0.5.

42 ENGINEERING↗

A high-throughput framework for lattice dynamics

We develop an automated high-throughput workflow for calculating lattice dynamical properties from first principles including those dictated by anharmonicity. The pipeline automatically computes interatomic force constants (IFCs) up to 4th order from perturbed training supercells, and uses the IFCs to calculate lattice thermal conductivity, coefficient of thermal expansion, and vibrational free energy and entropy. It performs phonon renormalization for dynamically unstable compounds to obtain real effective phonon spectra at finite temperatures and calculates the associated free energy corrections. The methods and parameters are chosen to balance computational efficiency and result accuracy, assessed through convergence testing and comparisons with experimental measurements. Deployment of this workflow at a large scale would facilitate materials discovery efforts toward functionalities including thermoelectrics, contact materials, ferroelectrics, aerospace components, as well as general phase diagram construction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Virtual Tokamak for Test and Development of Plasma Control Applied to NSTX-U

Safe and efficient operation of tokamak experiments depends on shot preparation prior to the experiment to maximize performance and avoid issues that are predictable consequences of known physics. The General Atomics TokSys toolbox is used to test and develop the plasma control system (PCS) on numerous tokamaks around the world. Tokamaks that use a version of the DIII-D PCS can connect it to a TokSys simulation and control a virtual version of the tokamak with the real PCS. Recent upgrades to the simulation include more detailed profile and transport modeling to support design and implementation of optimized scenarios. The simulation combines a module called “Profiles” that simulates the 1D profiles of density, pressure, and current and a module called “GSevolve'' that evolves the 2D Grad-Shafranov equilibrium. The “Profiles'' module primarily uses simplified models for fueling, heating, and current. The TRANSP code provides precomputed diffusion coefficients and heating/current drive profiles from radio-frequency and neutral beam sources for the scenarios being simulated. The fidelity of a simulation can be enhanced by analyzing it with TRANSP and making corrections to the precomputed values and iterating until convergence. Simulations of the National Spherical Torus Upgrade (NSTX-U) are presented. It is shown that the simulation reproduces the experimental profile evolution. Here, the simulation has also been upgraded to reproduce the experimental outcome at points of bifurcation. This is demonstrated with a simulation of vertical displacement in NSTX-U.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparing Experimentally-Measured Sand’s Times with Concentrated Solution Theory Predictions in a Polymer Electrolyte

We compare the electrochemically measured Sand’s time, the time required for the cell potential to diverge when the applied current density exceeds the limiting current, with theoretical predictions for a 0.47 M poly(ethylene oxide) (5 kg mol −1 )/LiTFSI electrolyte. The theoretical predictions are made using concentrated solution theory which accounts for both concentration polarization and polymer motion, using independently measured parameters that depend on concentration, c : conductivity ( κ ), salt diffusion coefficient ( D ), cationic transference number with respect to the solvent velocity ( t + 0 ), thermodynamic factor 1 + dln f ± dln c , and partial molar volume of the salt ( V ̅ ); f ± is the mean molar activity coefficient of the salt. We find quantitative agreement between experimental data and theoretical predictions. We derive a generalized analytical expression for Sand’s time for electrolytes based on dilute solution theory. This expression correctly predicts the divergence of the Sand’s time at the limiting current, in agreement with experimental data and concentrated solution theory predictions. When the applied current is large compared to the limiting current, the analytical expression approaches the standard expression for Sand’s time used in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of iron-chromium-aluminum samples exposed to accident conditions followed by quench in the QUENCH-19 experiment

The QUENCH-19 experiment was a first-of-its-kind full-bundle test simulating accident conditions followed by water quench on accident-tolerant fuel (ATF) cladding. Here, a type of FeCrAl(Y) alloy, B136Y3, was developed at Oak Ridge National Laboratory and tested at the Karlsruhe Institute of Technology using Kanthal APM corner rods, a shroud, and Kanthal AF spacer grids. Testing conditions were similar to those in QUENCH-15—which tested ZIRLO cladding behavior—so that B136Y3 and ZIRLO cladding could be compared. QUENCH-19 consisted of an initial pre-oxidation heating followed by a transient. Then, a maximum power hold, which was not present in QUENCH-15, was executed to extend the heating period for the FeCrAl(Y) rods. Finally, a rapid water quench was executed that was similar to emergency core coolant system (ECCS) actuation. Compared with the ZIRLO rods in QUENCH-15, the bundle in QUENCH-19 released significantly less H 2 (9.2 g vs. 47.6 g) and achieved a much lower maximum temperature (1455°C vs. 1880°C). Furthermore, no breakaway oxidation was observed in QUENCH-19. Metallographic mounts revealed that despite the symmetry of the setup, at elevations near the maximum temperature, cladding and thermocouples were heavily damaged, substantial melting and oxidation occurred, and the cladding underwent chemical interaction with the thermocouple sheaths. Additionally, the ZrO 2 spacers detrimentally interacted with the cladding, leading to mixed oxide debris and the full destruction of some rods. Additional failure was found in certain cooler rods that may have risen due to the high thermal expansion coefficient of FeCrAl alloys. This paper presents an analysis of this work, which suggests that FeCrAl cladding can chemically survive anticipated loss-of-coolant accident events followed by rapid ECCS quench if the correct geometry and core design are present.

36 MATERIALS SCIENCE↗

Ab-Initio molecular dynamics simulations of binary NaCl-ThCl 4 and ternary NaCl-ThCl 4 -UCl 3 molten salts

Molten salt reactor (MSR) with Thorium (Th) fuel cycle has attracted growing attention due to its merits such as safety, low radioactive waste production, and non-proliferation. The design and safe operation of MSR rely on a thorough understanding of the thermophysical properties of molten salts over a wide range of composition and temperature. However, experimental data of Th-based molten salts are limited due to the inherent challenges of dealing with corrosive molten salts and the radioactive nature of actinides. Here, in this work, thermophysical properties including density, heat capacity, thermal expansion coefficient, and mixing energy of binary NaCl-ThCl 4 and ternary NaCl-ThCl 4 -UCl 3 molten salts are explored using ab-initio molecular dynamic simulations (AIMD) with the dDsC dispersion correction. The calculated mixing energy of binary NaCl-ThCl 4 exhibits a minimum close to the eutectic composition. The heat capacity of the mixtures is linearly dependent on the mole fraction of each component. 7-fold and 6-fold coordinated Th complexes are dominant in the mixtures. 8-fold coordinated Th complex increases with ThCl 4 fraction due to the formation of network structures. The average coordination number of Th exhibits a minimum near the eutectic composition. The minimum mixing energy for the ternary mixtures is observed in systems with a composition close to [NaCl] 0.5 [ThCl 4 ] 0.25 [UCl 3 ] 0.25 . The density positively deviates from the ideal solution in mixtures near this composition. These results are important to fill the data and knowledge gap of ThCl 4 molten salts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Testing effective field theory with the most general neutron decay correlations

Built on the seminal works by Jackson-Treiman-Wyld and Ebel-Feldman, we derive the most general free neutron differential decay rate where all massive particles (neutron, proton, and electron) are polarized. This introduces 33 new correlations in addition to the 18 existing ones, which overconstrain the coupling constants in the low-energy effective field theory of charged weak interactions, and thus provides stringent tests of the validity of the theory framework itself. We classify the correlation coefficients in terms of their Standard Model limit and discrete symmetries, and study their expansion with respect to the new physics coupling strengths, supplemented by the experiment-independent 𝒪⁡(𝛼) virtual electromagnetic radiative corrections.

Astronomy & Astrophysics↗

coh3

CoH3 (CoH ver.3) is an optical model, exciton pre-equilibrium, and Hauser-Feshbach statistical model code, which calculates nuclear reaction cross sections for medium to heavy targets in the keV to MeV energy region. This program is written in standard C++, divided into approximately 200 source and header files. CoH solves the Schroedinger equation for optical potentials defined in the code, and calculates differential elastic scattering, reaction, and total cross sections, for neutron, proton, deuteron, triton, 3He, and alpha-particle. Deformed optical potentials are solved with the coupled-channels method, in which the ground state rotational band members, or vibrational phonon states are coupled. The optical model gives particle transmission coefficients that are fed into the statistical model calculations. CoH includes the pre-equilibrium model (exciton model), the direct/semidirect capture model, and the multi-stage Hauser-Feshbach statistical decay with width fluctuation correction based on the Gaussian orthogonal ensemble. For weakly coupled levels, the DWBA (distorted wave Born approximation) method is used to calculate the direct inelastic scattering process to the excited states.

Kawano, Toshihiko↗

Performance Enhancement of the Transcritical CO2 Cycle with a Near-Isothermal Liquid Piston Compression by an Ejector

This study investigates the use of an ejector in a transcritical CO2 cycle employing a near-isothermal liquid piston compressor, with the objective of mitigating refrigerant degassing in mineral oil. While the liquid piston compressor demonstrated high isothermal efficiency (˜90%), overall cycle performance was limited by CO2 degassing during chamber pressure fluctuations. A thermodynamic model was developed to compare baseline and ejector-assisted cycles, incorporating solubility correlations, entrainment ratio characteristics, and a degassing correction factor. Results indicate that the ejector increased suction pressure and reduced CO2–oil solubility variation, which improved refrigerant intake and reduced degassing losses. Despite these benefits, the ejector-assisted cycle showed a lower coefficient of performance (COP) than the baseline. Possible contributing factors include the limited marginal benefit of pressure reduction in a highly efficient isothermal compressor, reduced effectiveness of the separator due to the use of a suction-line heat exchanger in both cycles, and uncertainties in the solubility data under transient conditions. These findings suggest that degassing mitigation is essential for realizing the potential of liquid piston compression, but ejector integration alone is unlikely to enhance COP. Future work should focus on ejector optimization, improved oil–refrigerant management, introducing less-soluble working liquids, and experimental validation under realistic operating conditions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

An Early Investigation of the HHL Quantum Linear Solver for Scientific Applications

In this paper, we explore using the Harrow–Hassidim–Lloyd (HHL) algorithm to address scientific and engineering problems through quantum computing, utilizing the NWQSim simulation package on a high-performance computing platform. Focusing on domains such as power-grid management and climate projection, we demonstrate the correlations of the accuracy of quantum phase estimation, along with various properties of coefficient matrices, on the final solution and quantum resource cost in iterative and non-iterative numerical methods such as the Newton–Raphson method and finite difference method, as well as their impacts on quantum error correction costs using the Microsoft Azure Quantum resource estimator. We summarize the exponential resource cost from quantum phase estimation before and after quantum error correction and illustrate a potential way to reduce the demands on physical qubits. This work lays down a preliminary step for future investigations, urging a closer examination of quantum algorithms’ scalability and efficiency in domain applications.

hybrid software for QC-HPC↗

Drell-Yan q T resummation of fiducial power corrections at N 3 LL

We consider Drell-Yan production pp → V*X → LX at small q T << Q, where q T and Q are the total transverse momentum and invariant mass of the leptonic final state L. Experimental measurements require fiducial cuts on L, which in general introduce enhanced, linear power corrections in q T /Q. We show that they can be unambiguously predicted from factorization, and resummed to the same order as the leading-power contribution. For the fiducial q T spectrum, they constitute the complete linear power corrections. We thus obtain predictions for the fiducial q T spectrum to N 3 LL and next-to-leading-power in q T /Q. Matching to full NNLO ($α$$^{2}_{s}$), we find that the linear power corrections are indeed the dominant ones, and once included by factorization, the remaining fixed-order corrections become almost negligible below q T ≲ 40 GeV. We also discuss the implications for more complicated observables, and provide predictions for the fiducial Φ* spectrum at N 3 LL+NNLO. We find excellent agreement with ATLAS and CMS measurements of q T and Φ*. We also consider the $p$$^{ℓ}_{T}$ spectrum. We show that it develops leptonic power corrections in q T /(Q – 2$p$$^{ℓ}_{T}$), which diverge near the Jacobian peak $p$$^{ℓ}_{T}$ ~ Q/2 and must be kept to all powers to obtain a meaningful result there. Doing so, we obtain for the first time an analytically resummed result for the $p$$^{ℓ}_{T}$ spectrum around the Jacobian peak at N 3 LL+NNLO. Our method is based on performing a complete tensor decomposition for hadronic and leptonic tensors. We show that in practice this is equivalent to often-used recoil prescriptions, for which our results now provide rigorous, formal justification. Our tensor decomposition yields nine Lorentz-scalar hadronic structure functions, which for Z/γ* → ℓℓ or W → ℓν directly map onto the commonly used angular coefficients, but also holds for arbitrary leptonic final states. In particular, for suitably defined Born-projected leptons it still yields a LO-like angular decomposition even when including QED final-state radiation. Finally, we also discuss the application to q T subtractions. Including the unambiguously predicted fiducial power corrections significantly improves their performance, and in particular makes them applicable near kinematic edges where they otherwise break down due to large leptonic power corrections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗