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

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Generation and Control of Self-Organized Nonlinear Kinetic Structures in High Energy Density Plasmas in the Presence of Intense Magnetic Fields and Ultrashort Laser Pulses

In the project we investigated mechanisms to sculpt phase space by controlling plasma instabilities. We found that linear theory, which applies in the initial growth phase of an instability, allows for initial conditions that can suppress instabilities. This provides a possible mechanism to release the energy available to an instability on demand. We developed various computational techniques that can reduce computational cost of simulations while maintaining or improving physical fidelity. We considered the Buneman instability in the presence of a ponderomotively driven plasma wave to examine the interplay between an instability and steady-state plasma response.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Optimized manufacturing process for multilayer two-dimensional focusing mirrors in laboratory X-ray applications

Recent advances in laboratory X-ray applications require high-performance optical components that achieve exceptional imaging resolution and beam uniformity within compact experimental setups. Montel mirrors have become a preferred solution due to their unique dual-reflection focusing mechanism and a space-efficient design. Here, in this study, we present an effective manufacturing process for producing Montel mirrors tailored to focus laboratory X-ray beams. The mirrors were fabricated from single-crystal silicon substrates, chosen for their high mechanical stability and compatibility with precision polishing techniques. Our approach begins with the integration of a deterministic chemo-mechanical polishing (CMP)-based pre-shaping step followed by ion beam figuring (IBF), significantly improving manufacturing efficiency. Subsequently, our custom-developed advanced metrology and IBF techniques were employed for fabricating an off-axis, elliptical cylinder Montel mirror system with a 6-mrad total slope, with stringent optical specifications. While post-IBF processes, including multilayer coating, dicing, and gluing, introduced minor surface errors, yet their impact on performance remained negligible. The Montel mirrors manufactured with the optimized process exhibited significantly improved beam uniformity and a reduced focal spot size. These findings validate our approach as a viable solution for high-precision Montel mirror fabrication and facilitate further advancements in laboratory X-ray applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Benchmark microgravity experiments and computations for 3D dendritic-array stability in directional solidification

In this study, we present a comprehensive quantitative analysis of stability bands for dendritic arrays during directional solidification of a transparent succinonitrile-0.46 wt % camphor alloy, spanning a broad range of pulling velocities. Taking advantage of the microgravity environment aboard the International Space Station where most convection effects are suppressed, we obtain unique measurements that quantify the stable primary spacing range of spatially extended three-dimensional dendritic array structures under purely diffusive growth conditions. Through carefully designed velocity jump experiments and detailed examination of sub-grain boundary dynamics, we characterize key instabilities, including elimination and tertiary branching, shedding new light on the mechanisms governing dynamic dendritic spacing selection in extended 3D arrays. Phase field simulations are performed to characterize the stability limits of dendritic array structures for quantitative comparison with the flight experiments. Although the simulations capture general trends, significant deviations are noted at the upper stability boundary, indicating the influence of additional, unexplored factors. These findings contribute to a deeper understanding of dendritic growth dynamics and offer valuable benchmark data that could aid in refining predictive models and improving control of dendritic microstructures in metallurgical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ergodicity breaking in rapidly rotating C 60 fullerenes

Ergodicity, the central tenet of statistical mechanics, requires an isolated system to explore all available phase space constrained by energy and symmetry. Mechanisms for violating ergodicity are of interest for probing nonequilibrium matter and protecting quantum coherence in complex systems. Polyatomic molecules have long served as a platform for probing ergodicity breaking in vibrational energy transport. Here, we report the observation of rotational ergodicity breaking in an unprecedentedly large molecule, 12 C 60 , determined from its icosahedral rovibrational fine structure. The ergodicity breaking occurs well below the vibrational ergodicity threshold and exhibits multiple transitions between ergodic and nonergodic regimes with increasing angular momentum. These peculiar dynamics result from the molecule’s distinctive combination of symmetry, size, and rigidity, highlighting its relevance to emergent phenomena in mesoscopic quantum systems.

Science & Technology - Other Topics↗
DOE OSTI2021

Analytic and numerical vibronic spectra from quasi-classical trajectory ensembles

The truncated Wigner approximation to quantum dynamics in phase space is explored in the context of computing vibronic line shapes for monomer linear optical spectra. We consider multiple model potential forms including a shifted harmonic oscillator with both equal and unequal frequencies on the ground and excited state potentials as well as a shifted Morse potential model. For the equal-frequency shifted harmonic oscillator model, we derive an analytic expression for the exact vibronic line shape that emphasizes the importance of using a quantum mechanical distribution of phase space initial conditions. For the unequal-frequency shifted harmonic oscillator model, we are no longer able to obtain an exact expression for the vibronic line shape in terms of independent deterministic classical trajectories. We show how one can rigorously account for corrections to the truncated Wigner approximation through nonlinear responses of the line shape function to momentum fluctuations along a classical trajectory and demonstrate the qualitative improvement in the resulting spectrum when the leading-order quantum correction is included. Finally, we numerically simulate absorption spectra of a highly anharmonic shifted Morse potential model. We find that, while finite quantization and the dissociation limit are captured with reasonable accuracy, there is a qualitative breakdown of the quasi-classical trajectory ensemble’s ability to describe the vibronic line shape when the relative shift in Morse potentials becomes large. The work presented here provides clarity on the origin of unphysical negative features known to contaminate absorption spectra computed with quasi-classical trajectory ensembles.

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

“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties

The rational design of molecules with targeted quantum-mechanical (QM) properties requires an advanced understanding of the structure–property/property–property relationships (SPR/PPR) that exist across chemical compound space (CCS). In this work, we analyze these fundamental relationships in the sector of CCS spanned by small (primarily organic) molecules using the recently developed QM7-X dataset, a systematic, extensive, and tightly converged collection of 42 QM properties corresponding to ≈4.2M equilibrium and non-equilibrium molecular structures containing up to seven heavy/non-hydrogen atoms (including C, N, O, S, and Cl). By characterizing and enumerating progressively more complex manifolds of molecular property space—the corresponding high-dimensional space defined by the properties of each molecule in this sector of CCS—our analysis reveals that one has a substantial degree of flexibility or “freedom of design” when searching for a single molecule with a desired pair of properties or a set of distinct molecules sharing an array of properties. To explore how this intrinsic flexibility manifests in the molecular design process, we used multi-objective optimization to search for molecules with simultaneously large polarizabilities and HOMO–LUMO gaps; analysis of the resulting Pareto fronts identified non-trivial paths through CCS consisting of sequential structural and/or compositional changes that yield molecules with optimal combinations of these properties.

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

Realizing mechanical frustration at the nanoscale using DNA origami

Structural designs inspired by physical and biological systems have been previously utilized to develop mechanical metamaterials with enhanced properties based on clever geometric arrangement of constituent building blocks. Here, we use the DNA origami method to realize a nanoscale metastructure exhibiting mechanical frustration, a counterpart of the well-known phenomenon of magnetic frustration. By selectively actuating reconfigurable struts, it adopts either frustrated or non-frustrated states, each characterized by distinct free energy profiles. While the non-frustrated state distributes the strain homogeneously, the frustrated mode concentrates it at a specific location. Molecular dynamics simulations reconcile the contrasting behaviors and provide insights into underlying mechanics. We explore the design space further by tailoring responses through structural modifications. Our work combines programmable DNA self-assembly with mechanical design principles to overcome engineering limitations encountered at the macroscale to design dynamic, deformable nanostructures with potential applications in elastic energy storage, nanomechanical computation, and allosteric mechanisms in DNA-based nanomachinery.

DNA nanostructures↗
DOE OSTI2021

Molecular insights into the complex mechanics of plant epidermal cell walls

Computational analysis of cell walls Layers of intertwined fibers make up plant cell walls. The various types of fibers respond differently to deformation. Cellulose microfibrils, for example, can stretch or curve, changing their end-to-end length, and can also slide past each other, reorient relative directions, and bundle with neighboring microfibrils. Zhang et al. developed a computational model based on observations of onion skin epidermis that describes how these complex changes in space govern cell wall mechanics. The results inform ways to engineer multifunctional fibrous materials. Science , this issue p. 706

Science & Technology - Other Topics↗
DOE OSTI2021

Koopman wavefunctions and Clebsch variables in Vlasov–Maxwell kinetic theory

Motivated by recent discussions on the possible role of quantum computation in plasma simulations, here, we present different approaches to Koopman's Hilbert-space formulation of classical mechanics in the context of Vlasov–Maxwell kinetic theory. The celebrated Koopman–von Neumann construction is provided with two different Hamiltonian structures: one is canonical and recovers the usual Clebsch representation of the Vlasov density, the other is non-canonical and appears to overcome certain issues emerging in the canonical formalism. Furthermore, the canonical structure is restored for a variant of the Koopman–von Neumann construction that carries a different phase dynamics. Going back to van Hove's prequantum theory, the corresponding Koopman–van Hove equation provides an alternative Clebsch representation which is then coupled to the electromagnetic fields. Finally, the role of gauge transformations in the new context is discussed in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Conductivity and size quantization effects in semiconductor $$\delta$$-layer systems

Abstract We present an open-system quantum-mechanical 3D real-space study of the conduction band structure and conductive properties of two semiconductor systems, interesting for their beyond-Moore and quantum computing applications: phosphorus $$\delta$$ δ -layers and P $$\delta$$ δ -layer tunnel junctions in silicon. In order to evaluate size quantization effects on the conductivity, we consider two principal cases: nanoscale finite-width structures, used in transistors, and infinitely-wide structures, electrical properties of which are typically known experimentally. For devices widths $$W<10$$ W < 10 nm, quantization effects are strong and it is shown that the number of propagating modes determines not only the conductivity, but the distinctive spatial distribution of the current-carrying electron states. For $$W>10$$ W > 10 nm, the quantization effects practically vanish and the conductivity tends to the infinitely-wide device values. For tunnel junctions, two distinct conductivity regimes are predicted due to the strong conduction band quantization.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic ground state of the one-dimensional ferromagnetic chain compounds M (NCS) 2 (thiourea) 2 (M=Ni,Co)

The magnetic properties of the two isostructural molecule-based magnets— Ni ( NCS ) 2 ( thiourea ) 2 , S = 1 [ thiourea = SC ( NH 2 ) 2 ] and Co ( NCS ) 2 ( thiourea ) 2 , S = 3 / 2 —are characterized using several techniques in order to rationalize their relationship with structural parameters and to ascertain magnetic changes caused by substitution of the spin. Zero-field heat capacity and muon-spin relaxation measurements reveal low-temperature long-range ordering in both compounds, in addition to Ising-like ( D < 0 ) single-ion anisotropy ( D Co ~ - 100 K, D Ni ~ - 10 K). Crystal and electronic structure, combined with dc-field magnetometry, affirm highly quasi-one-dimensional behavior, with ferromagnetic intrachain exchange interactions J Co ≈ + 4 K and J Ni ~ + 100 K and weak antiferromagnetic interchain exchange, on the order of J ' ~ - 0.1 K. Furthermore, electron charge- and spin-density mapping reveals through-space exchange as a mechanism to explain the large discrepancy in J -values despite, from a structural perspective, the highly similar exchange pathways in both materials. Both species can be compared to the similar compounds M Cl 2 ( thiourea ) 4 , M = Ni(II) (DTN) and Co(II) (DTC), where DTN is known to harbor two magnetic-field-induced quantum critical points. Direct comparison of DTN and DTC with the compounds studied here shows that substituting the halide Cl - ion for the NCS - ion results in a dramatic change in both the structural and magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unveiling the properties of the dimuonium at the energies available at the Large Hadron Collider at CERN

We study the production of dimuonium (also known as true muonium) in two- and three-photon fusion processes in nucleus–nucleus collisions at the CERN Large Hadron Collider (LHC). A new formalism is introduced for the production process, and valuable new information is extracted, which will be helpful in proposals of future experiments. We explore the phase space constraints, the reaction mechanisms, and how dimuonium decay observables might be jeopardized by other physical processes. Here, we show that the energies available at the Large Hadron Collider at CERN might lead to the first identification of dimuonium in a terrestrial laboratory.

Bertulani, Carlos A.↗
DOE OSTI2023

Feasibility Studies and Downselection of New Materials and Manufacturing Technologies for Nuclear Applications

This report is intended to present the results of multi-laboratory collaborative studies on the feasibility and downselection of the structural materials that are newly considered for application to future nuclear energy technologies. The Advanced Materials and Manufacturing Techniques (AMMT) program has been implemented to develop cross-cutting technologies in support of a broad range of nuclear reactor technologies and to maintain U.S. leadership in materials and manufacturing technologies for nuclear energy applications. In line with these program objectives, this collaborative studies aim to explore new materials utilizing advanced manufacturing technologies. The FY23 research scope consists of the feasibility studies on new materials and relevant advanced manufacturing technologies, collection of materials properties data and knowledge through experiments and literature survey, and development and application of decision criteria matrix for downselecting candidate materials and manufacturing technologies. The three-laboratory efforts for FY23 have focused on the three new material groups including oxide dispersion strengthened (ODS) materials, refractory composites and alloys, and high entropy alloys (HEAs) investigated, respectively, by Oak Ridge National Laboratory (ORNL) (work package: CT-23OR130406), Los Alamos National Laboratory (LANL) (CT-23LA130403) and Pacific Northwest National Laboratory (PNNL) (CT-23PN130408). The execution of this multi-lab research aimed to provide the AMMT program a merit-based feasibility study identifying an accelerated development path for these materials. A collaborative approach for achieving this goal was to develop a common materials evaluation criteria matrix and apply to all new candidate materials for the evaluation and prioritization of new materials using advanced manufacturing processes. The decision criteria matrix created is a matrix of criteria which a prospective material is scored against. The evaluation criteria are divided into four categories: Application Space, Environmental Compatibility, Physical & Mechanical Properties, and Manufacturability. Materials are given a score from 1−5 for each criterion, with the highest score (5) essentially mean that a material has the most near-term potential for application. Application of the decision criteria matrix will provide guidance to the future research on new materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Bayesian Estimation of Oscillator Parameters: Toward Anomaly Detection and Cyber-Physical System Security

Cyber-physical system security presents unique challenges to conventional measurement science and technology. Anomaly detection in software-assisted physical systems, such as those employed in additive manufacturing or in DNA synthesis, is often hampered by the limited available parameter space of the underlying mechanism that is transducing the anomaly. As a result, the formulation of anomaly detection for such systems often leads to inverse or ill-posed problems, requiring statistical treatments. Here, we present Bayesian inference of unknown parameters associated with a generic actuator considered as a representative vital element of a cyber-physical system. Via a series of experimental input-output measurements, a transfer function for the actuator is obtained numerically, which serves as our model for the proposed method. Linear, nonlinear, and delayed dynamics may be assumed for the actuator response. By devising a code-based malicious signal, we study the efficacy of Bayesian inference for its potential to produce a detection, including uncertainty quantification, with a remarkably small number of input data points. Our approach should be adaptable to a variety of real-time cyber-physical anomaly detection scenarios.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Bose-Einstein Condensate on a Synthetic Topological Hall Cylinder

The interplay between matter particles and gauge fields in physical spaces with nontrivial geometries can lead to novel topological quantum matter. However, detailed microscopic mechanisms are often obscure, and unconventional spaces are generally challenging to construct in solids. Highly controllable atomic systems can quantum simulate such physics, even those inaccessible in other platforms. Here, we realize a Bose-Einstein condensate (BEC) on a synthetic cylindrical surface subject to a net radial synthetic magnetic flux. We observe a symmetry-protected topological band structure emerging on this Hall cylinder but disappearing in the planar counterpart. BEC’s transport observed as Bloch oscillations in the band structure is analogous to traveling on a Möbius strip in the momentum space, revealing topological band crossings protected by a nonsymmorphic symmetry. We demonstrate that breaking this symmetry induces a topological transition manifested as gap opening at band crossings, and further manipulate the band structure and BEC’s transport by controlling the axial synthetic magnetic flux. Our work opens the door for using atomic quantum simulators to explore intriguing topological phenomena intrinsic in unconventional spaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Comparison of Lagrangian Superdroplet and Eulerian Double-Moment Spectral Microphysics Schemes in Large-Eddy Simulations of an Isolated Cumulus Congestus Cloud

Abstract Advanced microphysics schemes (such as Eulerian bin and Lagrangian superdroplet) are becoming standard tools for cloud physics research and parameterization development. This study compares a double-moment bin scheme and a Lagrangian superdroplet scheme via large-eddy simulations of nonprecipitating and precipitating cumulus congestus clouds. Cloud water mixing ratio in the bin simulations is reduced compared to the Lagrangian simulations in the upper part of the cloud, likely from numerical diffusion, which is absent in the Lagrangian approach. Greater diffusion in the bin simulations is compensated by more secondary droplet activation (activation above cloud base), leading to similar or somewhat higher droplet number concentrations and smaller mean droplet radius than the Lagrangian simulations for the nonprecipitating case. The bin scheme also produces a significantly larger standard deviation of droplet radius than the superdroplet method, likely due to diffusion associated with the vertical advection of bin variables. However, the spectral width in the bin simulations is insensitive to the grid spacing between 50 and 100 m, suggesting other mechanisms may be compensating for diffusion as the grid spacing is modified. For the precipitating case, larger spectral width in the bin simulations initiates rain earlier and enhances rain development in a positive feedback loop. However, with time, rain formation in the superdroplet simulations catches up to the bin simulations. Offline calculations using the same drop size distributions in both schemes show that the different numerical methods for treating collision–coalescence also contribute to differences in rain formation. The stochastic collision–coalescence in the superdroplet method introduces more variability in drop growth for a given rain mixing ratio.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Development, characterization, and modeling of a high-performance Ru/B2CA catalyst for ammonia synthesis

This paper documents the development and performance of a nano-phase Ru catalyst on a (BaO) x (CaO) y (Al 2 O 3 ) support. Extensive screening of the support’s ternary composition shows the best stoichiometry is (BaO) 2 (CaO)(Al 2 O 3 ), denoted B2CA. The paper first describes catalyst preparation and characterization. The paper reports a detailed 12-step reaction mechanism that represents ammonia synthesis over wide ranges of temperature, pressure, space velocity, and feed composition. Additionally, the mechanism is developed and validated using results of packed-bed experiments. The elementary reaction pathways consider surface adsorbates, including catalyst-poisoning behaviors. The rate expressions include important coverage-dependent activation barriers. Machine learning models assist interpretation of the catalyst-support interactions. The detailed chemistry is much more predictive than is possible with global representations (N 2 + 3H 2 ⇌ 2NH 3 ). The validated models can be applied to assist optimizing reactor design and operating conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗