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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sources NASA NTRS DOE OSTI

DOE OSTI2022

High-resolution CH stretch spectroscopy of jet-cooled cyclopentyl radical: First insights into equilibrium structure, out-of-plane puckering, and IVR dynamics

First, high-resolution sub-Doppler infrared spectroscopic results for cyclopentyl radical (C 5 H 9 ) are reported on the α-CH stretch fundamental with suppression of spectral congestion achieved by adiabatic cooling to T rot ≈ 19(4) K in a slit jet expansion. Surprisingly, cyclopentyl radical exhibits a rotationally assignable infrared spectrum, despite 3N – 6 = 36 vibrational modes and an upper vibrational state density (ρ ≈ 40–90 #/cm –1 ) in the critical regime (ρ ≈ 100 #/cm –1 ) necessary for onset of intramolecular vibrational relaxation (IVR) dynamics. Such high-resolution data for cyclopentyl radical permit detailed fits to a rigid-rotor asymmetric top Hamiltonian, initial structural information for ground and vibrationally excited states, and opportunities for detailed comparison with theoretical predictions. Specifically, high level ab initio calculations at the coupled-cluster singles, doubles, and perturbative triples (CCSD(T))/ANO0, 1 level are used to calculate an out-of-plane bending potential, which reveals a C 2 symmetry double minimum 1D energy surface over a C 2v transition state. Here, the inversion barrier [V barrier ≈ 3.7(1) kcal/mol] is much larger than the effective moment of inertia for out-of-plane bending, resulting in localization of the cyclopentyl wavefunction near its C 2 symmetry equilibrium geometry and tunneling splittings for the ground state too small (<1 MHz) to be resolved under sub-Doppler slit jet conditions. The persistence of fully resolved high-resolution infrared spectroscopy for such large cyclic polyatomic radicals at high vibrational state densities suggests a “deceleration” of IVR for a cycloalkane ring topology, much as low frequency torsion/methyl rotation degrees of freedom have demonstrated a corresponding “acceleration” of IVR processes in linear hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Lattice-QCD Computable Quark Correlation Functions at Three-Loop Order and Extraction of Splitting Functions

We present the first complete next-to-next-to-next-to-leading-order calculation of the matching coefficients that link unpolarized flavor nonsinglet parton distribution functions with lattice QCD computable correlation functions. By using this high-order result, we notice a reduction in theoretical uncertainties compared to relying solely on previously known lower-order matching coefficients. Furthermore, based on this result we have extracted the three-loop unpolarized flavor nonsinglet splitting function, which is in agreement with the state-of-the-art result. Because of the simplicity of our method, it has the potential to advance the calculation of splitting functions to the desired four-loop order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1991

A fast upwind solver for the Euler equations on three-dimensional unstructured meshes

An upwind scheme is presented for solving the three-dimensional Euler equations on unstructured tetrahedral meshes. Spatial discretization is accomplished by a cell-centered finite-volume formulation using flux-difference splitting. Higher-order differences are formed by a novel cell reconstruction process which results in computational times per cell comparable to those of structured codes. The approach yields highly resolved solutions in regions of smooth flow while avoiding oscillations across shocks without explicit limiting. Solutions are advanced in time by a 3-stage Runge-Kutta time-stepping scheme with convergence accelerated to steady state by local time stepping and implicit residual smoothing. Solutions are presented for a range of configurations in the transonic speed regime to demonstrate code accuracy, speed, and robustness. The results include an assessment of grid sensitivity and convergence acceleration by mesh sequencing.

Frink, Neal T.↗

NASA NTRS2004

A Fast Upwind Solver for the Euler Equations on Three-Dimensional Unstructured Meshes

Frink, Neal T.↗

DOE OSTI2023

La- and Mn-doped cobalt spinel oxygen evolution catalyst for proton exchange membrane electrolysis

Discovery of earth-abundant electrocatalysts to replace iridium for the oxygen evolution reaction (OER) in a proton exchange membrane water electrolyzer (PEMWE) represents a critical step in reducing the cost for green hydrogen production. Here we report a nanofibrous cobalt spinel catalyst codoped with lanthanum (La) and manganese (Mn) prepared from a zeolitic imidazolate framework embedded in electrospun polymer fiber. The catalyst demonstrated a low overpotential of 353 millivolts at 10 milliamperes per square centimeter and a low degradation for OER over 360 hours in acidic electrolyte. A PEMWE containing this catalyst at the anode demonstrated a current density of 2000 milliamperes per square centimeter at 2.47 volts (Nafion 115 membrane) or 4000 milliamperes per square centimeter at 3.00 volts (Nafion 212 membrane) and low degradation in an accelerated stress test.

36 MATERIALS SCIENCE↗

NASA NTRS1933

The Problem of the Propeller in Yaw with Special Reference to Airplane Stability

The quantity of air which the disk area described by propeller blades travels through, is accelerated rearward conformably to the momentum of the forces acting on the propeller. The accelerated air mass forms behind the propeller the so-called slipstream, in which among others, the mean velocity of advance is increased. If the propeller axis slopes toward the relative flight direction, the slipstream direction likewise changes, i.e., it sets up a downwash behind the propeller. It was shown how this deviation can be mathematically defined. With appreciable slope the momentum of the slipstream is partially split up in the surrounding air because of the circulation, and the downwash of the slipstream is diminished.

Misztal, Franz↗

DOE OSTI2024

Smallness of matter effects in long-baseline muon neutrino disappearance

Current long-baseline accelerator experiments, NOvA and T2K, are making excellent measurements of neutrino oscillations and the next generation of experiments, DUNE and HK, will make measurements at the O ( 1 % ) level of precision. These measurements are a combination of the appearance channel which is more challenging experimentally but depends on many oscillation parameters, and the disappearance channel which is somewhat easier and allows for precision measurements of the atmospheric mass splitting and the atmospheric mixing angle. It is widely recognized that the matter effect plays a key role in the appearance probability, yet the effect on the disappearance probability is surprisingly small for these experiments. Here we investigate both exactly how small the effect is and show that it just begins to become relevant in the high statistics regime of DUNE. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1992

Upwind scheme for solving the Euler equations on unstructured tetrahedral meshes

An upwind scheme is presented for solving the three-dimensional Euler equations on unstructured tetrahedral meshes. Spatial discretization is accomplished by a cell-centered finite-volume formulation using flux-difference splitting. Higher-order differences are formed by a multidimensional linear reconstruction process. The solution gradients required for the higher-order differenes are computed by a novel approach that yields highly resolved solutions in regions of smooth flow while avoiding oscillations across shocks without explicitly applying a limiter. Solutions are advanced in time by a three-stage Runge-Kutta time-stepping scheme with convergence accelerated to steady state by local time stepping and implicit residual smoothing. Transonic solutions are presented for two meshes around the ONERA M6 wing and demonstrate substantial accuracy and insensitivity to mesh size.

Frink, Neal T.↗

NASA NTRS2016

Physics of the Cosmos: Program Annual Technology Report

From ancient times, humans have looked up at the night sky and wondered: Are we alone? How did the universe come to be? How does the universe work? PCOS focuses on that last question. Scientists investigating this broad theme use the universe itself as their laboratory, investigating its fundamental laws and properties. They test Einstein's General Theory of Relativity to see if our current understanding of space-time is borne out by observations. They examine the behavior of the most extreme environments - supermassive black holes, active galactic nuclei, and others - and the farthest reaches of the universe, to expand our understanding. With instruments sensitive across the spectrum, from radio, through infrared (IR), visible light, ultraviolet (UV), to X rays and gamma rays, as well as gravitational waves (GWs), they peer across billions of light-years, observing echoes of events that occurred instants after the Big Bang. The Laser Interferometer Gravitational-Wave Observatory (LIGO) recently recorded the first direct measurement of long-theorized GWs. Another surprising recent discovery is that the universe is expanding at an ever-accelerating rate, the first hint of so-called "dark energy," estimated to account for 75% of mass-energy in the universe. Dark matter, so called because we can only observe its effects on regular matter, accounts for another 20%, leaving only 5% for regular matter and energy. Scientists now also search for special polarization in the cosmic microwave background to support the notion that in the split-second after the Big Bang, the universe inflated faster than the speed of light! The most exciting aspect of this grand enterprise today is that we can finally develop the tools needed for such discoveries.

COR↗

DOE OSTI2022

Visualization and quantum control of light-accelerated condensates by terahertz multi-dimensional coherent spectroscopy

Abstract Characterizing and controlling high-order correlation of quantum systems is key for developing quantum devices and switching technologies. Although conventional static and ultrafast spectroscopy gives access to collective excitations characterizing quantum states, more exotic correlations cannot be easily separated from other contributions. Here we develop density matrix simulations to show that seventh-order-wave-mixing peaks with distinct temperature and field dependences in two-dimensional terahertz nonlinear spectra reveal light-induced correlations in non-equilibrium superconducting states. Above critical terahertz driving, these emerging peaks split from conventional peaks along the second axis introduced by pump-probe relative phase in two-dimensional frequency space. They are photo-generated by correlations between two-photon fluctuations and interacting quasi-particle and quasi-particle/Higgs superconductor excitations. By photo-inducing persistent symmetry breaking via light-wave propagation, we also demonstrate seventh-order-wave-mixing sensing of Higgs collective modes. Our theory suggests to use multi-dimensional spectroscopy for quantum sensing of light-driven superconductivity and paves a path for quantum operations by few-cycle-THz-periodic photocurrent modulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Clean Hydrogen: Energy Carrier, Renewables Enabler, and Sector Coupler to Accelerate the Energy Transition and Meet Climate Goals

Comprehensive, concerted efforts supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Hydrogen and Fuel Cell Technologies Office (HFTO) are advancing research and development to demonstrate clean hydrogen production and industrial decarbonization pathways. These pathways enable an economically competitive and environmentally beneficial future energy system across sectors and can address specific applications that are difficult to decarbonize. Initiatives include the Hydrogen Energy Earthshot, H2@Scale, National Clean Hydrogen Strategy and Roadmap, H2NEW: Hydrogen from Next-generation Electrolyzers of Water Consortium, HydroGEN: Advanced Water Splitting Materials Consortium, BioH2 Consortium, HyMARC Hydrogen Materials Advanced Research Consortium, and M2FCT: Million Mile Fuel Cell Truck Consortium.

clean hydrogen↗

DOE OSTI2024

Divide and conquer: Learning chaotic dynamical systems with multistep penalty neural ordinary differential equations

Forecasting high-dimensional dynamical systems is a fundamental challenge in various fields, such as geosciences and engineering. Neural Ordinary Differential Equations (NODEs), which combine the power of neural networks and numerical solvers, have emerged as a promising algorithm for forecasting complex nonlinear dynamical systems. However, classical techniques used for NODE training are ineffective for learning chaotic dynamical systems. In this work, we propose a novel NODE-training approach that allows for robust learning of chaotic dynamical systems. Here, our method addresses the challenges of non-convexity and exploding gradients associated with underlying chaotic dynamics. Training data trajectories from such systems are split into multiple, non-overlapping time windows. In addition to the deviation from the training data, the optimization loss term further penalizes the discontinuities of the predicted trajectory between the time windows. The window size is selected based on the fastest Lyapunov time scale of the system. Multi-step penalty(MP) method is first demonstrated on Lorenz equation, to illustrate how it improves the loss landscape and thereby accelerates the optimization convergence. MP method can optimize chaotic systems in a manner similar to least-squares shadowing with significantly lower computational costs. Our proposed algorithm, denoted the Multistep Penalty NODE, is applied to chaotic systems such as the Kuramoto-Sivashinsky equation, the two-dimensional Kolmogorov flow, and ERA5 reanalysis data for the atmosphere. It is observed that MP-NODE provide viable performance for such chaotic systems, not only for short-term trajectory predictions but also for invariant statistics that are hallmarks of the chaotic nature of these dynamics.

Chaotic dynamical systems↗

DOE OSTI2026

Adaptive X-ray imaging with reinforcement learning

X-ray imaging is a powerful technique to scan samples in a variety of contexts including biological, environmental and materials science, but commonly requires a synchrotron light source to produce X-rays at sufficient intensity. As these facilities are expensive to operate, the available beam time is limited and always in high demand. Particularly if the illuminated samples are sparse, standard raster scanning methods can be time-consuming, with a majority of that time being spent on areas of the image that carry little information. To increase the efficiency and maximize the information gain for a given time budget, we split the scanning process into a series of steps where previous measurements are used to inform the decision making and adapt the exposure distribution at later stages of the sequence. We formulate this task as a reinforcement learning problem where the goal is to produce a sequence of exposure maps that maximize a predefined scalar metric. We demonstrate the potential of this approach in simulations where the adaptive illumination can accelerate the measurement process by up to an order of magnitude compared with standard raster scanning. Finally, we present the first results from deploying the trained agents on an X-ray fluorescence beamline at the Stanford Synchrotron Radiation Lightsource.

Reinforcement Learning↗

DOE OSTI2020

The Fast-Track Water Oxidation Channel on BiVO 4 Opened by Nitrogen Treatment

BiVO 4 is one of the most promising photoanode materials for water-splitting systems. Nitrogen incorporation into a BiVO 4 surface overcomes the known bottleneck in its charge-transfer kinetics into the electrolyte. We explored the role of nitrogen in the surface charge recombination and charge-transfer kinetics by employing transient photocurrent spectroscopy at the time scale of surface recombination and water oxidation kinetics, transient absorption spectroscopy, and X-ray photoelectron spectroscopy. We attributed the activity enhancement mechanism to the accelerated V 5+ /V 4+ redox process, in which incorporated nitrogen suppresses a limiting surface recombination channel by increasing the oxygen vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Probing the 𝑗 dependence of angular distributions and 𝑁=20 shell rigidity via the 36 S (𝑝,𝑑) 35 S reaction

An investigation of the N=20 36 S nucleus has been performed through a detailed study of the 3 6S (p,d)3 5S neutron-removal reaction, employing a 66-MeV proton beam at iThemba Laboratory for Accelerator Based Sciences and an innovative target design. Using the high-resolution K = 600 magnetic spectrometer, 98 states in 3 5S were identified up to 16-MeV excitation energy, including 47 previously unobserved states. Angular distributions and spectroscopic factors, including isobaric analog-state contributions, were extracted for 81 levels. A pronounced j dependence in the angular distributions of ℓ=2 states provides refined insights into the spin-orbit splitting. Finite-range adiabatic distorted-wave approximation calculations qualitatively reproduce the observed j dependence. Comparisons of the measured 1d 5/2 spectroscopic strength distribution with large-scale shell-model and ab initio calculations show good agreement overall, and the robustness of the N=20 shell closure in 36 S is confirmed when comparing the relatively low fp orbital occupancies in 40 Ca and 3 6S across the Fermi surface. This study underscores the utility of neutron-removal reactions in probing nuclear structure and the Fermi surface of sd nuclei and beyond. The findings advance our understanding of shell evolution and offer constraining data for theoretical models.

20 ≤ A ≤ 38↗

NASA NTRS1992

Parabolized reduced Navier-Stokes computational techniques

A review is presented of methods in which composite or reduced Navier-Stokes (RNS) equations are treated with a pressure-gradient-based flux-vector splitting. The methods are similar to large Re asymptotic formulations, and streamwise diffusion terms are ignored in favor of an explicit deferred corrector based on higher-order diffusion terms. The methods can be used for 2D and 3D supersonic flows in which the effects of real gas are incorporated. Several examples of the procedure are given, and subsonic and supersonic flows are handled well with relaxation procedures that incorporate multigrid acceleration. Effective solutions are described for problems ranging from incompressible flows and supersonic flows to sharp shocks and reverse-flow capturing.

Rubin, Stanley G.↗

NASA NTRS2017

Program Annual Technology Report: Physics of the Cosmos Program Office

From ancient times, humans have looked up at the night sky and wondered: Are we alone? How did the universe come to be? How does the universe work? PCOS focuses on that last question. Scientists investigating this broad theme use the universe as their laboratory, investigating its fundamental laws and properties. They test Einstein’s General Theory of Relativity to see if our current understanding of space-time is borne out by observations. They examine the behavior of the most extreme environments – supermassive black holes, active galactic nuclei, and others – and the farthest reaches of the universe, to expand our understanding. With instruments sensitive across the spectrum, from radio, through infrared (IR), visible light, ultraviolet (UV), to X rays and gamma rays, as well as gravitational waves (GWs), they peer across billions of light-years, observing echoes of events that occurred instants after the Big Bang. Last year, the LISA Pathfinder (LPF) mission exceeded expectations in proving the maturity of technologies needed for the Laser Interferometer Space Antenna (LISA) mission, and the Laser Interferometer Gravitational-Wave Observatory (LIGO) recorded the first direct measurements of long-theorized GWs. Another surprising recent discovery is that the universe is expanding at an ever-accelerating rate, the first hint of so-called “dark energy,” estimated to account for 75% of mass-energy in the universe. Dark matter, so called because we can only observe its effects on regular matter, is thought to account for another20%, leaving only 5% for regular matter and energy. Scientists now also search for special polarization in the cosmic microwave background to support the notion that in the split-second after the Big Bang, the universe inflated faster than the speed of light! The most exciting aspect of this grand enterprise today is the extraordinary rate at which we can harness technologies to enable these key discoveries.

COR↗

DOE OSTI2024

Experimental Investigation on Heating Performance of a Cold Climate Thermoelectric-Assisted Heat Pump

To accelerate the electrification of air source heat pumps (ASHPs) in cold climates across the United States, various initiatives have been launched to enhance the effectiveness of ASHPs. One avenue of research involves incorporating thermoelectric (TE) technology into vapor compression refrigeration cycles. This study aims to assess the heating performance of a cold climate ASHP by employing TE modules as a liquid line subcooler. The tested system is a nominal 4.5-ton split heat pump utilizing R410A, equipped with a scroll compressor and an accumulator. An electronic expansion valve was employed for both cooling and heating modes. Two configurations of TE sub-coolers, one utilizing 2 TE bundles and the other 4 TE bundles, were integrated into the liquid line of the tested system. The heating performance of these configurations was evaluated. The results revealed that activating the TE subcooler led to a notable increase in total heat capacity, reaching 1318 W at -15.0 °C and 1164 W at -19.0 °C. The corresponding TE coefficients of performance (COPs) were 1.76 and 1.63, respectively. The activation of the TE sub-cooler resulted in a slight reduction in the overall system COP, with a decrease ranging from -2.6% to -4.2% for these two temperatures. The system COPs were measured at 2.10 and 1.86 for -15.0 °C and -19.0 °C, respectively. This prototype demonstrated a significant augmentation in heating capacity with a minimal sacrifice in COP.

Hu, Yifeng↗