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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A high-order WENO-limited finite-volume algorithm for atmospheric flow using the ADER-differential transform time discretization

A high-order-accurate weighted essentially non-oscillatory (WENO) limited upwind finite-volume scheme is detailed for the compressible, nonhydrostatic, inviscid Euler equations using an arbitrary derivatives (ADER) time-stepping scheme based on differential transforms (DTs). A second-order-accurate alternating Strang dimensional splitting is compared against multidimensional simulation with 2D transport using solid body rotation of various data. The two were found to give nearly identical accuracy in orthogonal, Cartesian coordinates. Orders of convergence are demonstrated at up to ninth-order accuracy with 2D transport. 1D transport is used to confirm that error decreases monotonically with increasing order of accuracy with WENO limiting even for discontinuous data. Further, WENO limiting always decreased the error compared with simulation without limiting in the L 1 norm. A series of standard 2D compressible nonhydrostatic Euler equation test cases were validated against previous results from literature. Finally, it was demonstrated that increasing the order of accuracy led to better resolved features and increased power for kinetic energy at small wavelengths.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Unsupervised machine learning discovery of structural units and transformation pathways from imaging data

We show that unsupervised machine learning can be used to learn chemical transformation pathways from observational Scanning Transmission Electron Microscopy (STEM) data. To enable this analysis, we assumed the existence of atoms, a discreteness of atomic classes, and the presence of an explicit relationship between the observed STEM contrast and the presence of atomic units. With only these postulates, we developed a machine learning method leveraging a rotationally invariant variational autoencoder (VAE) that can identify the existing molecular fragments observed within a material. The approach encodes the information contained in STEM image sequences using a small number of latent variables, allowing the exploration of chemical transformation pathways by tracing the evolution of atoms in the latent space of the system. The results suggest that atomically resolved STEM data can be used to derive fundamental physical and chemical mechanisms involved, by providing encodings of the observed structures that act as bottom-up equivalents of structural order parameters. The approach also demonstrates the potential of variational (i.e., Bayesian) methods in the physical sciences and will stimulate the development of more sophisticated ways to encode physical constraints in the encoder–decoder architectures and generative physical laws and causal relationships in the latent space of VAEs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Eigenmode twist by energy flux during fast-ion driven instabilities

Twisting of the spatial structure of eigenmodes by energy fluxes generated due to the spatial channeling (SC)—the fast-ion energy and momentum transfer across the magnetic field by destabilized modes—is considered. It is revealed that there is a correlation between the direction of the radial wave energy flux, orientation of the mode twist (MT), and the direction of mode rotation. The mode twist parameter is introduced and relations connecting it with the energy flux are established. It is shown the energy flux transforms zeros of the radial profile of the mode amplitude into minima (i.e., zeros disappear). It is found that the radial group velocity and phase velocity of reversed shear Alfvén eigenmodes (RSAEs) have opposite directions. These findings can be used for diagnostics of the energy fluxes during fast-ion driven instabilities and understanding whether the SC degrades or improves plasma performance. Specific calculations are carried out for fast magnetoacoustic modes, FMMs (known also as compressional Alfvén eigenmodes, CAEs), and Alfvén eigenmodes, AEs. A DIII-D experiment where RSAEs were observed is considered. It is concluded that an outward SC took place in this experiment. Peculiarities of various modes are discussed, which may explain why twisting of AEs, but not of FMMs, was observed experimentally in the DIII-D and NSTX tokamaks.

Kolesnichenko, Ya. I. (ORCID:0000000323219681)↗
DOE OSTI2025

Design and Analysis of an Integral MPPT Control Law for Wave Energy Conversion Systems

In this paper, we propose an integral-based maximum power point tracking (MPPT) algorithm for point absorber wave energy conversion (WEC) systems. A permanent magnet synchronous generator (PMSG) is coupled to the point absorber and its drive implements the proposed MPPT control. While the rotating frame of reference of the PMSG implements power control, the slower mechanical frequency of the incident waves are processed with an additional transformation that yields another set of dc dynamics. The computed dc power in the new reference frame, which is focused on slow wave dynamics, is input to the MPPT control law that tunes the emulated resistance of the machine drive to extract peak power from the wave absorber device. We derive a stability condition for the proposed controller and validate our control design on a simulated 10kW system.

wave energy, maximum power point tracking (MPPT), ↗
DOE OSTI2021

Stimulated Nucleation of Skyrmions in a Centrosymmetric Magnet

Understanding the dynamics of skyrmion nucleation and manipulation is important for applications in spintronic devices. In this contribution, the spin textures at magnetic domain-boundaries stimulated by application of in-plane magnetic fields in a centrosymmetric kagome ferromagnet, Fe 3 Sn 2 , with thickness gradient are investigated using Lorentz transmission electron microscopy. Switching of the in-plane magnetic field is shown to induce a reversible transformation from magnetic stripes to skyrmions, or vice versa, at the interface between differently oriented domains. Micromagnetic simulations combined with experiments reveal that the rotatable anisotropy and thickness dependence of the response to the external in-plane field are the critical factors for the skyrmion formation. In addition, it is shown that the helicity of skyrmions can also be controlled using this dynamic process. Finally, the results suggest that magnetic materials with rotatable anisotropy are potential skyrmionic systems and provides a different approach for nucleation and manipulation of skyrmions in spintronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Spectroscopic Investigations of Molecular Symmetry Breakdown

This project addressed precise measurements of the spectra of molecules to address fundamental questions in chemical physics in the realm of nuclear spin symmetries and their breakdown in molecules, and parity non-conservation caused by the weak nuclear force. Nuclear spin symmetry is intimately connected to parity in symmetrical molecules and plays a central role in the physical and chemical properties of symmetric molecules, their collisional relaxation, and the establishment of thermodynamic equilibrium in an ensemble. Such effects are present in every molecular system or process, but their small size means they are often only directly observable under special conditions. However, their measurement is of fundamental, and often practical importance, and strongly relates to the themes of coherence in light and matter in the recent Basic Energy Sciences Advisory Committee (BESAC) report “Challenges at the Frontiers of Matter and Energy: Transformative Opportunities for Discovery Science”. We begin by addressing lifetime broadening of spectroscopic lines caused by self-collisions in acetylene, where efficient resonant rotational energy transfer between a pair of molecules separated in energy by rotational quantum number ΔJ = ± 2, can result in a different pressure broadening for ortho- and para- nuclear spin state molecules. This work was prompted by a controversial report [Iwakuni et al. Phys. Rev Letts. 117 (2016) 143902] of the observation of such an effect in the v 1 +v 3 combination band transition of acetylene discussed in the original proposal. After delays caused by the COVID-19 pandemic, we have completed these measurements and a paper was published in the Journal of Chemical Physics describing the work. The measurements pointed out that the use of an approximate model in the analysis of the original work was the cause of the erroneous conclusion that ortho and para acetylene molecules had substantially different collisional lifetime broadening. In the process, much improved broadening measurements have been made that will permit more reliable modeling of the effects in the future. Subsequently, we have completed a new set of measurements of self- and nitrogen-collisional broadening at a series of low and intermediate temperatures to characterize the temperature dependence of the effects in the molecule. This work is currently being analyzed and will be the subject of a paper to be published in the relatively near future. In addition, some very preliminary measurements of CH 4 as described in the proposal, have been completed. If facilities and time permit, these will continue as an undergraduate research project.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

On Transforming the Specific Force Vector for an ECEF Inertial Navigation System

An inertial measurement unit accumulates the instantaneous specific force applied to the sensor over a small window of time. Importantly, this accumulation occurs in the sensor’s frame, yet the specific force must be mathematically integrated in a different navigation frame, and these two frames may be rotating with respect to each other. Consequently, a correction is needed to not only account for the frame difference but also for the time variation in the frame difference. Many references provide derivations of this correction [1], but the derivation is often abbreviated, and important assumptions are sometimes left unstated. This memo addresses this gap and provides a clear derivation of the specific force transform with all assumptions specifically stated. This derivation is specific to the Earth-centered, Earth-fixed navigation frame, but, hopefully, the derivation is sufficiently clear that readers can apply it to other navigation frames. Generally, notation follows the same format as described in both [1, 2].

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Dressed vs. pairwise states, and the geometric phase of monopoles and charges

We construct the Faddeev-Kulish dressed multiparticle states of electrically and magnetically charged particles, incorporating the effects of real and virtual soft photons. We calculate the properties of such dressed states under Lorentz transformations, and find that they can be identified with the pairwise multi-particle states that transform under the pairwise little group. The shifts in the dressing factors under Lorentz transformations are finite and have a simple geometric interpretation. Using the transformation properties of the dressed states we also present a novel, fully quantum field theoretic derivation of the geometric (Berry) phase obtained by an adiabatic rotation of the Dirac string, and also of the Dirac quantization condition. For half integer pairwise helicity, we show that these multiparticle states have flipped spin-statistics, reproducing the surprising fact that fermions can be made out of bosons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Identifying COVID-19 cases and extracting patient reported symptoms from Reddit using natural language processing

We used social media data from “covid19positive” subreddit, from 03/2020 to 03/2022 to identify COVID-19 cases and extract their reported symptoms automatically using natural language processing (NLP). We trained a Bidirectional Encoder Representations from Transformers classification model with chunking to identify COVID-19 cases; also, we developed a novel QuadArm model, which incorporates Question-answering, dual-corpus expansion, Adaptive rotation clustering, and mapping, to extract symptoms. Our classification model achieved a 91.2% accuracy for the early period (03/2020-05/2020) and was applied to the Delta (07/2021–09/2021) and Omicron (12/2021–03/2022) periods for case identification. We identified 310, 8794, and 12,094 COVID-positive authors in the three periods, respectively. The top five common symptoms extracted in the early period were coughing (57%), fever (55%), loss of sense of smell (41%), headache (40%), and sore throat (40%). During the Delta period, these symptoms remained as the top five symptoms with percent authors reporting symptoms reduced to half or fewer than the early period. During the Omicron period, loss of sense of smell was reported less while sore throat was reported more. Our study demonstrated that NLP can be used to identify COVID-19 cases accurately and extracted symptoms efficiently.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

A Novel Grid-forming Voltage Control Strategy for Supplying Unbalanced Microgrid Loads Using Inverter-based Resources

This paper presents a novel grid-forming voltage control strategy for a battery energy storage system to maintain balanced three-phase output voltages when serving unbalanced loads. A stationary reference frame (αβ) based control scheme is proposed to regulate positive-sequence and negative-sequence voltages. Compared with the conventional rotating reference frame (dq) based control scheme, the proposed scheme shows better dynamic performance. Then, we analyze the system zero-sequence network and propose adding a grounding transformer to the Y/Yg connected output transformer to further reduce the voltage unbalance at the point of common coupling. The simulation results demonstrate the effective performance of the proposed voltage control scheme. Based on the results, the power-voltage unbalance curve is derived for different output transformer configurations to establish the relationship between the power unbalance limit and the voltage unbalance limit for microgrid power scheduling.

Xu, Bei↗
DOE OSTI2021

Texture Memory in Hexagonal Metals and Its Mechanism

Texture memory is a phenomenon in which retention of initial textures occurs after a complete cycle of forward and backward transformations, and it occurs in various phase-transforming materials including cubic and hexagonal metals such as steels and Ti and Zr alloys. Texture memory is known to be caused by the phenomena called variant selection, in which some of the allowed child orientations in an orientation relationship between the parent and child phases are preferentially selected. Without such variant selection, the phase transformations would randomize preferred orientations. In this article, the methods of prediction of texture memory and mechanisms of variant selections in hexagonal metals are explored. The prediction method using harmonic expansion of orientation distribution functions with the variant selection in which the Burgers orientation relationship, {110}β//{0001} α-hex <1$\bar{1}$1>β//$\langle2\bar{11}0\rangle$ α-hex , is held with two or more adjacent parent grains at the same time, called “double Burgers orientation relation (DBOR)”, is introduced. This method is shown to be a powerful tool by which to analyze texture memory and ultimately provide predictive capabilities for texture changes during phase transformations. Variation in nucleation and growth rates on special boundaries and an extensive growth of selected variants are also described. Analysis of textures of commercially pure Ti observed in situ by pulsed neutron diffraction reveals that the texture memory in CP-Ti is indeed quite well predicted by consideration of the mechanism of DBOR. The analysis also suggests that the nucleation and growth rates on the special boundary of 90° rotation about $\langle2\bar{11}0\rangle$ α-hex should be about three times larger than those of the other special boundaries, and the selected variants should grow extensively into not only one parent grain but also other grains in α-hex(hexagonal)→β(bcc) transformation. The model calculations of texture development during two consecutive cycles of α-hex→β→α-hex transformation in CP-Ti and Zr are also shown.

36 MATERIALS SCIENCE↗
DOE OSTI2024

On the Topotactic Phase Transition Achieving Superconducting Infinite‐Layer Nickelates

Abstract Topotactic reduction is critical to a wealth of phase transitions of current interest, including synthesis of the superconducting nickelate Nd 0.8 Sr 0.2 NiO 2 , reduced from the initial Nd 0.8 Sr 0.2 NiO 3 /SrTiO 3 heterostructure. Due to the highly sensitive and often damaging nature of the topotactic reduction, however, only a handful of research groups have been able to reproduce the superconductivity results. A series of in situ synchrotron‐based investigations reveal that this is due to the necessary formation of an initial, ultrathin layer at the Nd 0.8 Sr 0.2 NiO 3 surface that helps to mediate the introduction of hydrogen into the film such that apical oxygens are first removed from the Nd 0.8 Sr 0.2 NiO 3 / SrTiO 3 (001) interface and delivered into the reducing environment. This allows the square‐planar / perovskite interface to stabilize and propagate from the bottom to the top of the film without the formation of interphase defects. Importantly, neither geometric rotations in the square planar structure nor significant incorporation of hydrogen within the films is detected, obviating its need for superconductivity. These findings unveil the structural basis underlying the transformation pathway and provide important guidance on achieving the superconducting phase in reduced nickelate systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hilbert space multireference coupled cluster tailored by matrix product states

In the past decade, the quantum chemical version of the density matrix renormalization group method has established itself as the method of choice for strongly correlated molecular systems. However, despite its favorable scaling, in practice, it is not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist; in our group, we focused on the tailored coupled cluster (TCC) approach. This method works well in many situations; however, in exactly degenerate cases (with two or more determinants of equal weight), it exhibits a bias toward the reference determinant representing the Fermi vacuum. Although sometimes it is possible to use a compensation scheme to avoid this bias for energy differences, it is certainly a drawback. In order to overcome this bias of the TCC method, we have developed a Hilbert-space multireference version of tailored CC, which can treat several determinants on an equal footing. We have implemented and compared the performance of three Hilbert-space multireference coupled cluster (MRCC) variants—the state universal one and the Brillouin–Wigner and Mukherjee’s state specific ones. We have assessed these approaches on the cyclobutadiene and tetramethyleneethane molecules, which are both diradicals with exactly degenerate determinants at a certain geometry. We have also investigated the sensitivity of the results on the orbital rotation of the highest occupied and lowest unoccupied molecular orbital (HOMO–LUMO) pair, as it is well known that Hilbert-space MRCC methods are not invariant to such transformations.

Chemistry↗
DOE OSTI2023

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

The open-source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of thermodynamic properties of chemical species, high-pressure limit reaction rate coefficients, and pressure-dependent rate coefficient over multi-well molecular potential energy surfaces (PES) including the effects of collisional energy transfer on phenomenological kinetics. Arkane can use estimates to fill in information for molecules or reactions where quantum chemistry information is missing. The software solves the internal energy master equation for complex unimolecular reaction systems. Inputs to the software include converged electronic structure computations performed by the user using a variety of supported software packages (Gaussian, Molpro, Orca, TeraChem, Q-Chem, Psi4). The software outputs high-pressure limit rate coefficients and pressure-dependent phenomenological rate coefficients, as well as computed thermodynamic properties (enthalpy, entropy, and constant pressure heat capacity) with added energy corrections. Some of the key features of Arkane include treatment of 1D, 2D or ND hindered internal rotation modes, treatment of free internal rotation modes, quantum tunneling effect consideration, transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus (RRKM) rate coefficient computations, master equation solution with four implemented methods, inverse-Laplace transform of high-pressure limit rate coefficients into the energy domain, energy corrections based on bond-additivity or isodesmic reactions, automated and efficient PES exploration, and PES sensitivity analysis. The present work describes the design of Arkane, how it should be used, and refers to the theory that it employs. Arkane is distributed via the RMG-Py software suite (https://github.com/ReactionMechanismGenerator/RMG-Py).

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

Broadband Rotational Spectroscopy in Uniform Supersonic Flows: Chirped Pulse/Uniform Flow for Reaction Dynamics and Low Temperature Kinetics

ConspectusThe study of gas-phase chemical reactions at very low temperatures first became possible with the development and implementation of the CRESU (French acronym for Reaction Kinetics in Uniform Supersonic Flows) technique. CRESU relies on a uniform supersonic flow produced by expansion of a gas through a Laval (convergent-divergent) nozzle to produce a wall-less reactor at temperatures from 10 to 200 K and densities of 1016-1018 cm-3 for the study of low temperature kinetics, with particular application to astrochemistry. In recent years, we have combined uniform flows with revolutionary advances in broadband rotational spectroscopy to yield an instrument that affords near-universal detection for novel applications in photodissociation, reaction dynamics, and kinetics. This combination of uniform supersonic flows with chirped-pulse Fourier-transform microwave spectroscopy (Chirped-Pulse/Uniform Flow, CPUF) permits detection of any species with a modest dipole moment, thermalized to the uniform temperature of the gas flow, with isomer, conformer, and vibrational state specificity. In addition, the use of broadband, high-resolution, and time-dependent (microsecond time scale) micro- and mm-wave spectroscopy makes it an ideal tool for characterizing both transient and stable molecules, as well as studying their spectroscopy and dynamics.In this Account, we review recent advances made using the CPUF technique, including studies of photodissociation, radical-radical reaction dynamics, and low temperature kinetics. These studies highlight both the strength of universal and multiplexed detection and the challenges of coupling it to a high-density collisional environment. Product branching and product evolution as a function of time have been measured for astrochemically relevant systems, relying on the detailed characterization of these flow conditions via experiments and fluid dynamics simulations. In the photodissociation of isoxazole, an unusual heterocyclic molecule with a very low-energy conical intersection, we have identified 7 products in 5 reaction channels and determined the product branching, pointing to both direct and indirect pathways. We have also approached the same system from separated NO and C3H3 reactants to explore a broader range of the potential energy surface, demonstrating the power of multichannel branching measurements for complex radical-radical reactions. We determined the product branching in the C3H2 isomers in the photodissociation of the propargyl radical and identified the importance of a hydrogen atom catalyzed isomerization to the lowest energy cyclic form. This then motivated a study of direct D-H exchange reaction in radicals, in which we demonstrate that it is an important and overlooked pathway for deuterium fractionation in astrochemical environments. Recently, we have shown the measurement of low temperature kinetics inside an extended Laval nozzle, after which a shock-free secondary expansion to low temperature and density affords an ideal environment for detection by rotational spectroscopy. These results highlight the power and potential of the CPUF approach, and future prospects will also be discussed in light of these developments.

Dias, Nureshan↗
DOE OSTI2025

Shape-anisotropy inverses the behavior of emergent vortices in active chiral fluids

Active colloidal fluids exhibit spontaneous emergence of correlated states, characterized by complex collective dynamics and self-organization. In geometrically confined systems, activity modulations trigger robust polar state reversals of a macroscopic vortex formed by colloidal rollers. Here, we reveal that the shape anisotropy of dielectric rollers transforms the system into a chiral active fluid comprised of rollers of arbitrary handedness. The chiral rollers self-assemble into multiple freestanding vortices with a spontaneously selected sense of rotation. We demonstrate that upon reactivation of the system after a complete cessation of activity beyond all relevant timescales, the vortices simultaneously restore their previous chiral states in striking contrast to the chiral state reversals demonstrated by spherical rollers. The analysis reveals that shape-anisotropy modifies the collective state memory of the ensemble. The findings provide insights into the emergence of complex collective behavior in chiral colloidal fluids governed by an interplay between shape anisotropy, chiral motion, and activity modulations.

Colloids↗
DOE OSTI2020

Local and global approaches to treat the torsional barriers of 4-methylacetophenone using microwave spectroscopy

The Fourier transform microwave spectrum of 4-methylacetophenone recorded from 8 GHz to 18 GHz under jet-cooled conditions has revealed large tunneling splittings arising from a low barrier to internal rotation of the ring methyl group and small splittings from a high torsional barrier of the acetyl methyl group. The large splittings are especially challenging to model, while the small splittings are difficult to analyze due to the resolution limit of 120 kHz. The combination of two methyl groups undergoing internal rotations caused each rotational transition to split into five torsional species, which were resolved and fitted using a modified version of the XIAM code and the newly devel- oped ntop code to a root-mean-square deviation close to measurement accuracy, providing an estimate of the V 3 potential barriers of about 22 cm -1 and 584–588 cm -1 for the ring and the acetyl methyl groups, respectively. The assignment was aided by separately fitting the five torsional species using odd-power order operators. Only one conformer in which all heavy atoms are located on a symmetry plane could be identified in the spectrum, in agreement with results from conformation analysis using quantum chemical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Correlation function metrology for warm dense matter: Recent developments and practical guidelines

X-ray Thomson scattering (XRTS) has emerged as a valuable diagnostic for matter under extreme conditions, as it captures the intricate many-body physics of the probed sample. Recent advances, such as the model-free temperature diagnostic of Dornheim et al. [Nat. Commun. 13 , 7911 (2022)], have demonstrated how much information can be extracted directly within the imaginary-time formalism. However, since the imaginary-time formalism is a concept often difficult to grasp, we provide here a systematic overview of its theoretical foundations and explicitly demonstrate its practical applications to temperature inference, including relevant subtleties. Furthermore, we present recent developments that enable the determination of the absolute normalization, Rayleigh weight, and density from XRTS measurements without reliance on uncontrolled model assumptions. Finally, we outline a unified workflow that guides the extraction of these key observables, offering a practical framework for applying the method to interpret experimental measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗