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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Driving chemical reactions with polariton condensates

Abstract When molecular transitions strongly couple to photon modes, they form hybrid light-matter modes called polaritons. Collective vibrational strong coupling is a promising avenue for control of chemistry, but this can be deterred by the large number of quasi-degenerate dark modes. The macroscopic occupation of a single polariton mode by excitations, as observed in Bose-Einstein condensation, offers promise for overcoming this issue. Here we theoretically investigate the effect of vibrational polariton condensation on the kinetics of electron transfer processes. Compared with excitation with infrared laser sources, the vibrational polariton condensate changes the reaction yield significantly at room temperature due to additional channels with reduced activation barriers resulting from the large accumulation of energy in the lower polariton, and the many modes available for energy redistribution during the reaction. Our results offer tantalizing opportunities to use condensates for driving chemical reactions, kinetically bypassing usual constraints of fast intramolecular vibrational redistribution in condensed phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nonequilibrium statistical mechanics and optimal prediction of partially-observed complex systems

Abstract Only a subset of degrees of freedom are typically accessible or measurable in real-world systems. As a consequence, the proper setting for empirical modeling is that of partially-observed systems. Notably, data-driven models consistently outperform physics-based models for systems with few observable degrees of freedom; e.g. hydrological systems. Here, we provide an operator-theoretic explanation for this empirical success. To predict a partially-observed system’s future behavior with physics-based models, the missing degrees of freedom must be explicitly accounted for using data assimilation and model parametrization. Data-driven models, in contrast, employ delay-coordinate embeddings and their evolution under the Koopman operator to implicitly model the effects of the missing degrees of freedom. We describe in detail the statistical physics of partial observations underlying data-driven models using novel maximum entropy and maximum caliber measures. The resulting nonequilibrium Wiener projections applied to the Mori–Zwanzig formalism reveal how data-driven models may converge to the true dynamics of the observable degrees of freedom. Additionally, this framework shows how data-driven models infer the effects of unobserved degrees of freedom implicitly, in much the same way that physics models infer the effects explicitly. This provides a unified implicit-explicit modeling framework for predicting partially-observed systems, with hybrid physics-informed machine learning methods combining both implicit and explicit aspects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Probing topology in nonlinear topological materials using numerical K -theory

Nonlinear topological insulators have garnered substantial recent attention as they have both enabled the discovery of new physics due to interparticle interactions, and may have applications in photonic devices such as topological lasers and frequency combs. However, due to the local nature of nonlinearities, previous attempts to classify the topology of nonlinear systems have required significant approximations that must be tailored to individual systems. Here, we develop a general framework for classifying the topology of nonlinear materials in any discrete symmetry class and any physical dimension. Our approach is rooted in a numerical $K$ -theoretic method called the spectral localizer, which leverages a real-space perspective of a system to define local topological markers and a local measure of topological protection. Here, our nonlinear spectral localizer framework yields a quantitative definition of topologically nontrivial nonlinear modes that are distinguished by the appearance of a topological interface surrounding the mode. Moreover, we show how the nonlinear spectral localizer can be used to understand a system's topological dynamics, i.e., the time evolution of nonlinearly induced topological domains within a system. We anticipate that this framework will enable the discovery and development of novel topological systems across a broad range of nonlinear materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Renormalons in the energy-energy correlator

The energy-energy correlator (EEC) is an observable of wide interest for collider physics and Standard Model measurements, due to both its simple theoretical description in terms of the energy-momentum tensor and its novel features for experimental studies. Significant progress has been made in both applications and higher-order perturbative predictions for the EEC. Here, we analyze the nature of the asymptotic perturbative series for the EEC by determining its analytic form in Borel space under the bubble-sum approximation. This result provides information on the leading and subleading nonperturbative power corrections through renormalon poles. We improve the perturbative convergence of the $\overline{MS}$ series for the EEC by removing its leading renormalon using an MSR scheme, which is independent of the bubble-sum approximation. Using the leading MSR scheme power correction determined by fits to thrust, we find good agreement with EEC OPAL data already at O(α$^{2}_{s}$).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Charm physics

Abstract We review recent developments in charm physics, focusing on the physics of charmed mesons. We discuss recent progress in charm spectroscopy and the multitude of mesonic and baryonic exotic states containing charm quarks. We review searches for new physics with charmed mesons with rare decays. We also touch upon recent theoretical and experimental progress in searches for CP-violation in charm decays and the status of $$D^0-\overline{D}{}^0$$ D 0 - D ¯ 0 mixing.

Physics↗
DOE OSTI2020

Data-Consistent Inversion for Stochastic Input-to-Output Maps

Data-consistent inversion is a recently developed measure-theoretic framework for solving a stochastic inverse problem involving models of physical systems. The goal is to construct a probability measure on model inputs (i.e., parameters of interest) whose associated push-forward measure matches (i.e., is consistent with) a probability measure on the observable outputs of the model (i.e., quantities of interest). Previous implementations required the map from parameters of interest to quantities of interest to be deterministic. This work generalizes this framework for maps that are stochastic, i.e., contain uncertainties and variation not explainable by variations in uncertain parameters of interest. Generalizations of previous theorems of existence, uniqueness, and stability of the data-consistent solution are provided while new theoretical results address the stability of marginals on parameters of interest. A notable aspect of the algorithmic generalization is the ability to query the solution to generate independent identically distributed samples of the parameters of interest without requiring knowledge of the so-called stochastic parameters. This work therefore extends the applicability of the data-consistent inversion framework to a much wider class of problems. This includes those based on purely experimental and field data where only a subset of conditions are either controllable or can be documented between experiments while the underlying physics, measurement errors, and any additional covariates are either uncertain or not accounted for by the researcher. Finally, numerical examples demonstrate application of this approach to systems with stochastic sources of uncertainties embedded within the modeling of a system and a numerical diagnostic is summarized that is useful for determining if a key assumption is verified among competing choices of stochastic maps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Low-energy electronic structure of perovskite and Ruddlesden-Popper semiconductors in the Ba-Zr-S system probed by bond-selective polarized x-ray absorption spectroscopy, infrared reflectivity, and Raman scattering

Chalcogenides in perovskite and the related layered Ruddlesden-Popper crystal structures ( chalcogenide perovskites for brevity) are an exciting family of semiconductors but remain experimentally little studied. Chalcogenide perovskites share crystal structures and some physical properties with ionic compounds such as oxide and halide perovskites, but the metal-chalcogen bonds responsible for semiconducting behavior are substantially more covalent than in these more-studied perovskites. In this study, we use complementary experimental and theoretical methods to study how the mixed ionic-covalent Zr-S bonds support the electronic structure and physical properties of perovskite BaZrS 3 and Ruddlesden-Popper Ba 3 Zr 2 S 7 . We apply theoretical methods to assign features of experimentally measured x-ray absorption spectroscopy (XAS) to particular orbital transitions, enabling a clear physical interpretation of angle-dependent, polarized XAS data measured on single-crystal samples, and an atomistic view of the covalent bonding network that facilitates charge transport. Polarized Raman measurements identify signatures of crystalline anisotropy in Ba 3 Zr 2 S 7 and enable the first assignments of mode symmetry in this material. Infrared reflectivity reveals electronic transport properties that augur well for the use of chalcogenide perovskites in optoelectronic and energy-conversion technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Collaborative Research: Explosive reconnection in relativistic magnetically-dominated plasmas (Final Report)

Magnetic fields can be the dominant component of astrophysical plasmas, so that the magnetic energy density might exceed even the rest-mass energy density of matter. In this extreme (and largely unexplored) regime the magnetic field controls the overall plasma evolution, dissipation, and acceleration of non-thermal particles. This plasma regime, applicable to a variety of astrophysical sources - magnetars, pulsars and pulsar wind nebulae (PWNe), jets of Active Galactic Nuclei (AGNs) and Gamma-Ray Bursters (GRBs) - is dramatically different from laboratory plasmas, the magnetospheres of planets, and the interplanetary plasma. Relativistic astrophysical sources then provide an unique opportunity to study the fundamental plasma physics of magnetically-dominated plasmas; a novel and fast-evolving field of theoretical research which, by investigating energy conversion and particle energization processes in plasmas, is of vital importance to the Fusion Energy Sciences DoE program. Data coming from astrophysical high-energy missions, especially the Crab Nebula flares recently observed by the Fermi and AGILE satellites, suggest that the acceleration of non-thermal particles to the highest energies occurs in magnetic reconnection events - a major change of paradigm in high-energy astrophysics. Most importantly, observations demand that particle acceleration should proceed extremely fast (with accelerating electric field of the order of the magnetic field) and on macroscopic scales (much larger, e.g., than the microscopic plasma skin depth). We are conducting studies of the microphysics of magnetically-dominated plasmas focussing in particular on the highly dynamic regime of explosive reconnection and associated particle acceleration in relativistic plasmas. We are studying the stability and explosive plasma dynamics, particle acceleration and radiation production in a number of idealized plasma configurations that approximate relevant astrophysical sources (like the magnetic ABC structures and interacting flux tubes, as well as generalizations of analytical models of X-point collapse to relativistic plasmas). The well-studied case of the Crab Nebula is taken as a prototypical example for the application of the model. We are combining analytical studies of explosive magnetic dynamics and dissipation in relativistic plasmas with particle-in-cell (PIC) simulations and fluid simulations. The theoretical model, fluid and particle-in-cell simulations are cross-checked for agreement and convergence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Exploring baryon resonances with transition generalized parton distributions: status and perspectives

QCD gives rise to a rich spectrum of excited baryon states. Understanding their internal structure is important for many areas of nuclear physics, such as nuclear forces, dense matter, and neutrino-nucleus interactions. Generalized parton distributions (GPDs) are an established tool for characterizing the QCD structure of the ground-state nucleon. They are used to create 3D tomographic images of the quark/gluon structure and quantify the mechanical properties such as the distribution of mass, angular momentum, and forces in the system. Transition GPDs extend these concepts to N → N* transitions and can be used to characterize the 3D structure and mechanical properties of baryon resonances. They can be probed in high-momentum-transfer exclusive electroproduction processes with resonance transitions e + N → e' + M + N*, such as deeply-virtual Compton scattering (M = γ) or meson production (M = π, K, etc.), and in related photon/hadron-induced processes. This White Paper describes a research program aiming to explore baryon resonance structure with transition GPDs. This includes the properties and interpretation of the transition GPDs, theoretical methods for structures and processes, first experimental results from JLab 12 GeV, future measurements with existing and planned facilities (JLab detector and energy upgrades, COMPASS/AMBER, EIC, EicC, J-PARC, LHC ultraperipheral collisions), and the theoretical and experimental developments needed to realize this program.

Experimental Nuclear Physics↗
DOE OSTI2020

Spectroscopic and theoretical studies of UN and UN +

The low-energy electronic states of UN and UN+ have been examined using high-level electronic structure calculations and two-color photoionization techniques. The experimental measurements provided an accurate ionization energy for UN (IE = 50 802 +/- 5 cm -1 ). Spectra for UN+ yielded ro-vibrational constants and established that the ground state has the electronic angular momentum projection omega = 4. Ab initio calculations were carried out using the spin-orbit state interacting approach with the complete active space second-order perturbation theory method. A series of correlation consistent basis sets were used in conjunction with small-core relativistic pseudopotentials on U to extrapolate to the complete basis set limits. The results for UN correctly obtained an omega = 3.5 ground state and demonstrated a high density of configurationally related excited states with closely similar ro-vibrational constants. Similar results were obtained for UN + , with reduced complexity owing to the smaller number of outer-shell electrons. The calculated IE for UN was in excellent agreement with the measured value. Improved values for the dissociation energies of UN and UN + , as well as their heats of formation, were obtained using the Feller-Peterson-Dixon composite thermochemistry method, including corrections up through coupled cluster singles, doubles, triples and quadruples. An analysis of the ab initio results from the perspective of the ligand field theory shows that the patterns of electronic states for both UN and UN + can be understood in terms of the underlying energy level structure of the atomic metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Theoretical and experimental study of the nitrogen-vacancy center in 4H-SiC.

Using first-principles calculations and magnetic resonance experiments, we investigated the physical properties of the negatively charged nitrogen-vacancy (NV) center in 4H-SiC, a promising spin qubit. Our predictive theoretical model in conjunction with experimental measurements reveals a large sensitivity to strain and symmetry. The measured and computed zero-phonon lines (ZPLs) are in agreement and show a consistent trend as a function of the defect location in the crystal. The computed ZPLs are extremely sensitive to the geometrical configurations of the ground and excited states, and large supercells with more than 2 000 atoms are required to obtain accurate numerical results. We find that the computed decoherence time of the basal NV centers at zero magnetic field is substantially larger than that of the axial configurations. Furthermore, at natural nuclear spin abundance and zero field, the Hahn-echo coherence time of one of the basal configurations is similar to that of the axial divacancy in isotopically purified SiC.

Zhu, Yizhi↗
DOE OSTI2023

Measurement of the J/ψ photoproduction cross section over the full near-threshold kinematic region

Here, we report the total and differential cross sections for $J/\psi$ photoproduction with the large acceptance GlueX spectrometer for photon beam energies from the threshold at 8.2 GeV up to 11.44 GeV and over the full kinematic range of momentum transfer squared, $t$. Such coverage facilitates the extrapolation of the differential cross sections to the forward ($t = 0$) point beyond the physical region. The forward cross section is used by many theoretical models and plays an important role in understanding $J/\psi$ photoproduction and its relation to the $J/\psi$-proton interaction. These measurements of $J/\psi$ photoproduction near threshold are also crucial inputs to theoretical models that are used to study important aspects of the gluon structure of the proton, such as the gluon Generalized Parton Distribution (GPD) of the proton, the mass radius of the proton, and the trace anomaly contribution to the proton mass. We observe possible structures in the total cross section energy dependence and find evidence for contributions beyond gluon exchange in the differential cross section close to threshold, both of which are consistent with contributions from open-charm intermediate states.

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

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin−orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years.

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

Numerical simulation of compressible fluid-dynamics in the chamber of inertial fusion energy systems

Here, this paper aims to establish new and innovative modeling capabilities for analyzing chambers in Inertial Fusion Energy (IFE) systems. IFE is emerging as a promising method to achieve fusion power production, but several challenges must be overcome to develop an IFE pilot plant or deploy commercial IFE systems. These challenges are both theoretical and technical, encompassing a deeper understanding of the underlying physical phenomena and the development of new technologies and materials. One of the needs is to develop mathematical models to describe IFE systems and numerical tools to simulate them. This paper contributes to this endeavor by presenting a new OpenFOAM solver for IFE systems, focusing on gas dynamics in their chambers. The analysis and development of chamber designs will play a significant role in the transition from single-shot experiments to high-repetition rates, as there is a need to protect the chamber walls from the intense radiation fields produced by fusion reactions. A promising design option, normally referred to as thick wall chamber design, consists in using lithium or molten salt jet arrays within the chamber. A critical phenomenon is the venting of high-pressure gases from the center to the external part of the chamber, passing through the blanket array. This process involves the propagation and attenuation of strong pressure waves, requiring suitable modeling approaches for compressible fluid-dynamics. The solver proposed in this work implements a multi-material hydrodynamics model tailored to accurately describe the non-linear propagation of pressure waves while avoiding numerical oscillation issues typical of high-velocity compressible simulation. This solver is verified against numerical test cases, validated against experimental data, and applied to the analysis of the High-Yield Lithium-Injection Fusion-Energy (HYLIFE-I) concept. The relevance of this paper is threefold. Firstly, it contributes to developing and testing modeling approaches for compressible fluid-dynamics phenomena, with specific focus on the new and unexplored topic of IFE thick-liquid-wall blanket modeling. Secondly, it marks one of the first applications of the OpenFOAM library in the research field of IFE systems. Finally, the investigated problem is of practical interest for IFE developers, as it provides useful indications about relevant phenomena in pressure wave propagation in the chamber of these systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Dynamic condensation model of rolling droplets for high-performance heat transfer

Condensation is a critical process during vapor-liquid phase change in relation to heat transfer. To achieve a high heat transfer coefficient, the classical model for dropwise condensation requires a low contact angle and low contact angle hysteresis, failing to align with experimental observations on a hydrophobic and slippery quasi-liquid surface (QLS). Here, we report a dynamic condensation model that incorporates high-frequency condensate removal by emphasizing the role of timescale during droplet growth and shedding. Our model agrees well with the experimental result that a surface with high contact angle and low contact angle hysteresis promotes condensation, particularly during rolling-propelled condensate removal. Particle image velocimetry reveals that rolling droplets on a hydrophobic QLS exhibit 4-fold higher shedding speeds than the sliding droplets on a hydrophilic QLS, leading to significant heat transfer enhancement. This work deepens our theoretical understanding of condensation heat transfer and provides advanced physics-informed design rationales for water and energy systems.

42 ENGINEERING↗
DOE OSTI2023

Trion Formation Resolves Observed Peak Shifts in the Optical Spectra of Transition-Metal Dichalcogenides

Monolayer transition-metal dichalcogenides (ML-TMDs) have the potential to unlock novel photonic and chemical technologies if their optoelectronic properties can be understood and controlled. Yet, recent work has offered contradictory explanations for how TMD absorption spectra change with carrier concentration, fluence, and time. Here, we test our hypothesis that the large broadening and shifting of the strong band-edge features observed in optical spectra arise from the formation of negative trions. We do this by fitting an ab initio based, many-body model to our experimental electrochemical data. Our approach provides an excellent, global description of the potential-dependent linear absorption data. We further leverage our model to demonstrate that trion formation explains the nonmonotonic potential dependence of the transient absorption spectra, including through photoinduced derivative line shapes for the trion peak. Our results motivate the continued development of theoretical methods to describe cutting-edge experiments in a physically transparent way.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonlinear ionization dynamics of hot dense plasma observed in a laser-plasma amplifier

Understanding the behaviour of matter under conditions of extreme temperature, pressure, density and electromagnetic fields has profound effects on our understanding of cosmologic objects and the formation of the universe. Lacking direct access to such objects, our interpretation of observed data mainly relies on theoretical models. However, such models, which need to encompass nuclear physics, atomic physics and plasma physics over a huge dynamic range in the dimensions of energy and time, can only provide reliable information if we can benchmark them to experiments under well-defined laboratory conditions. Due to the plethora of effects occurring in this kind of highly excited matter, characterizing isolated dynamics or obtaining direct insight remains challenging. High-density plasmas are turbulent and opaque for radiation below the plasma frequency and allow only near-surface insight into ionization processes with visible wavelengths. Here, the output of a high-harmonic seeded laser-plasma amplifier using eight-fold ionized krypton as the gain medium operating at a 32.8 nm wavelength is ptychographically imaged. A complex-valued wavefront is observed in the extreme ultraviolet (XUV) beam with high resolution. Ab initio spatio-temporal Maxwell–Bloch simulations show excellent agreement with the experimental observations, revealing overionization of krypton in the plasma channel due to nonlinear laser-plasma interactions, successfully validating this four-dimensional multiscale model. This constitutes the first experimental observation of the laser ion abundance reshaping a laser-plasma amplifier. The presented approach shows the possibility of directly modelling light-plasma interactions in extreme conditions, such as those present during the early times of the universe, with direct experimental verification.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Spectroscopic evidence of spin-state excitation in d-electron correlated semiconductor FeSb 2

Iron antimonide (FeSb 2 ) has been investigated for decades due to its puzzling electronic properties. It undergoes the temperature-controlled transition from an insulator to an ill-defined metal, with a cross-over from diamagnetism to paramagnetism. Extensive efforts have been made to uncover the underlying mechanism, but a consensus has yet to be reached. While macroscopic transport and magnetic measurements can be explained by different theoretical proposals, the essential spectroscopic evidence required to distinguish the physical origin is missing. In this paper, through the use of X-ray absorption spectroscopy and atomic multiplet simulations, we have observed the mixed spin states of 3d 6 configuration in FeSb 2 . Furthermore, we reveal that the enhancement of the conductivity, whether induced by temperature or doping, is characterized by populating the high-spin state from the low-spin state. Our work constitutes vital spectroscopic evidence that the electrical/magnetical transition in FeSb 2 is directly associated with the spin-state excitation.

74 ATOMIC AND MOLECULAR PHYSICS↗