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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of Water Due to the H Impact on a Six-Dimensional Potential Energy Surface

The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen. The scattering theory implements a quantum close-coupling (CC) method on a high level ab initio six-dimensional (6D) potential energy surface (PES). Total rovibrational quenching cross sections for excited bending levels were compared with earlier results on a 4D PES with the rigid-bender closecoupling (RBCC) approximation. General agreement between 6D-CC and 4DRBCC calculations are found, but differences are evident including the energy and amplitude of low-energy orbiting resonances. Quenching cross sections from the symmetric and asymmetric stretch modes are provided for the first time. The current 6D-CC calculation provides accurate inelastic data needed for astrophysical modeling.

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

Testing of a 40-kWth Counterflow Particle-Supercritical Carbon Dioxide Narrow-Channel, Fluidized Bed Heat Exchanger

Particle-based primary heat exchangers (HXs) must deliver sCO2 fluid temperatures above 700°C to couple particle-based concentrating solar receivers and thermal energy storage (TES) sub-systems with efficient sCO2 power cycles. Particle-sCO2 HX designs have struggled to meet DOE cost targets (≤ $150/kWth) due to the amount of expensive nickel alloys necessary for manufacturing full-scale, particle-sCO2 HXs. Our team has demonstrated that mild bubbling fluidization of falling particles in a counterflow narrow-channel fluidized bed can reduce required HX surface area and thus, costs by increasing particle-wall heat transfer coefficients hT,w > 800 W m-2 K-1. This paper reports on the fabrication and testing of a stainless steel, particle-sCO2 HX with 12 fluidized-bed channels approximately 10.5 mm deep spaced between diffusion-bonded, micro-channel sCO2 plates. The HX with a core length of ≈0.56 m is fed with CARBOBEAD HSP particles through a short, fluidized freeboard zone just above the core. Testing to date in the National Solar Thermal Test Facility (NSTTF) at Sandia National Laboratories has shown that parallel bed fluidization maintains uniform particle inventory across the instrumented channels. Heat transfer thermal duty between the particle and sCO2 flows exceeds 30 kWth with sCO2 inlet temperatures of 200ºC and particle inlet temperatures up to 440ºC and mass flow rates of 0.2 kg s-1 fluidized by counterflowing gas flow rates of 0.005 kg s-1. Tests at higher particle and sCO2 inlet temperatures (600ºC and 400ºC respectively) are targeted to achieve > 40 kWth with model-predicted overall heat transfer coefficients U > 400 W m-2 K-1.

14 SOLAR ENERGY↗
DOE OSTI2024

Higher-form symmetry and chiral transport in real-time Abelian lattice gauge theory

We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport coefficients using classical Kubo formulas on the lattice and show that the properties of the simulated plasma are in complete agreement with the predictions from effective field theories. In particular, the higher-form formulation allows us to understand from hydrodynamic considerations the relaxation rate of axial charge in the chiral plasma observed in previous simulations. A key point is that the resistivity of the plasma – defined in terms of Kubo formulas for the electric field in the 1-form formulation of MHD – remains a well-defined and predictive quantity at strong electromagnetic coupling. However, the Kubo formulas used to define the conventional conductivity vanish at low frequencies due to electrodynamic fluctuations, and thus the concept of the conductivity of a gauged electric current must be interpreted with care.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Anomalous dimensions from gauge couplings in SMEFT with right-handed neutrinos

Standard Model Neutrino Effective Field Theory (SMNEFT) is an effective theory with Standard Model (SM) gauge-invariant operators constructed only from SM and right-handed neutrino fields. For the full set of dimension-six SMNEFT operators, we present the gauge coupling terms of the one-loop anomalous dimension matrix for renormalization group evolution (RGE) of the Wilson coefficients between a new physics scale and the electroweak scale. We find that the SMNEFT operators can be divided into five subsets which are closed under RGE. Our results apply for both Dirac and Majorana neutrinos. We also discuss the operator mixing pattern numerically and comment on some interesting phenomenological implications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Theoretical formulation of phase space microbunching instability in the presence of intrabeam scattering for single-pass or recirculation accelerators

Microbunching instability (MBI) has been one of the most challenging issues in designs of high-brightness beam transport lines for single-pass or recirculating accelerators. Although the intrabeam scattering (IBS) has long been studied in lepton or hadron storage rings as a slow diffusion process or in high-intensity proton linear accelerators as one mechanism for the beam halo, the effects of IBS on single-pass or recirculating electron accelerators have drawn attention only in the recent two decades due to emergence of linac-based or energy-recovery-linac-based fourth-generation light sources, which require high-quality electron beams during the beam transport. In this paper we develop a theoretical formulation of microbunching instability in the presence of IBS for single-pass or recirculation accelerators. To quantify MBI with inclusion of IBS, we start from the Vlasov-Fokker-Planck (VFP) equation, combining both collective interactions and incoherent IBS effects. The linearized VFP equation and the corresponding friction and diffusion coefficients are derived. The evolutions of the resultant density and energy modulations are formulated as a set of coupled integral equations. The theoretical formulation is then applied to a recirculating beamline design. The results from the semianalytical calculation are compared and show good agreement with massive particle tracking simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Quarkonium polarization in medium from open quantum systems and chromomagnetic correlators

Here, by considering the Markovian condition and applying the Wigner transformation upon the diagonal spin components of the quarkonium density matrix with the semiclassical expansion, we systematically derive the Boltzmann transport equation for quarkonia with polarization dependence in the quantum optical limit. Unlike the spin-independent collision terms governed by certain chromoelectric field correlators, new gauge invariant correlators of chromomagnetic fields determine the recombination and dissociation terms with polarization dependence at the order we are working. We also derive a Lindblad equation describing the in-medium transitions between spin-singlet and spin-triplet heavy quark-antiquark pairs in the quantum Brownian motion limit. The Lindblad equation is governed by new transport coefficients defined in terms of the chromomagnetic field correlators. Our formalism is generic and valid for both weakly coupled and strongly coupled quark gluon plasmas. It can be further applied to study spin alignment of vector quarkonia in heavy ion collisions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Precision test of gauge/gravity duality in D0-brane matrix model at low temperature

We test the gauge/gravity duality between the matrix model and type IIA string theory at low temperatures with unprecedented accuracy. To this end, we perform lattice Monte Carlo simulations of the Berenstein-Maldacena-Nastase (BMN) matrix model, which is the one-parameter deformation of the Banks-Fischler-Shenker-Susskind (BFSS) matrix model, taking both the large N and continuum limits. We leverage the fact that sufficiently small flux parameters in the BMN matrix model have a negligible impact on the energy of the system while stabilizing the flat directions so that simulations at smaller N than in the BFSS matrix model are possible. Hence, we can perform a precision measurement of the large N continuum energy at the lowest temperatures to date. The energy is in perfect agreement with supergravity predictions including estimations of α'-corrections from previous simulations. At the lowest temperature where we can simulate efficiently (T = 0.25λ 1/3 , where λ is the ’t Hooft coupling), the difference in energy to the pure supergravity prediction is less than 10%. Furthermore, we can extract the coefficient of the 1/N 4 corrections at a fixed temperature with good accuracy, which was previously unknown.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Nonrad: Computing nonradiative capture coefficients from first principles

Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of Alkauskas et al. (2014) [8] for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process. An approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented. We also show that the common procedure of replacing Dirac delta functions with Gaussians can introduce errors into the resulting capture rate, and implement an alternative scheme to properly account for vibrational broadening. Finally, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Thermomechanical analysis and modeling of a high-temperature light trapping planar cavity solar receiver

The development of durable particle-based high-temperature solar receivers is critical for advancing concentrating solar-thermal (CST) technologies to enable high-efficiency power generation and industrial process heat. Here, this study presents a computational framework to evaluate the thermomechanical performance of a proposed enclosed light-trapping planar cavity receiver designed for particle-based thermal energy systems. The receiver incorporates absorptive cavities and fluidized particle-bed channels to enhance heat capture and reduce thermal losses. Finite element analysis (FEA) is employed to assess stress, strain, and creep-fatigue behavior under concentrated solar flux using realistic thermal boundary conditions derived from coupled system models and experimental assembly parameters. The analysis investigates the influence of particle-to-wall heat transfer coefficients (HTC) ranging from 800 to 1800 W/m 2 .K on the thermomechanical response of six candidate high-temperature alloys: Alloy 740H, Alloy 282, Alloy 617, 316H, Alloy 230, and 800H. Results show that increasing HTC reduces thermal gradients, leading to lower stresses and strains and extended minimum predicted creep life. While all materials satisfy fatigue life requirements under the investigated conditions, significant differences in creep resistance are observed. Alloy 740H consistently exhibits the longest minimum predicted creep life and the most favorable durability margins, followed by Alloy 282, with the remaining materials showing reduced creep resistance under identical loading. The reported creep lives are conservative lower-bound estimates intended for comparative material evaluation. This framework highlights the critical roles of material selection and geometry optimization in improving mechanical durability and reliability of solar-thermal receivers, forming a foundation for future experimental validation and design optimization.

14 SOLAR ENERGY↗
DOE OSTI2024

Complete quasilinear model for the acceleration-driven lower hybrid drift instability and a computational assessment of its validity

A complete quasilinear model is derived for the electrostatic acceleration-driven lower hybrid drift instability in a uniform two-species low-beta plasma in which current is perpendicular to the background magnetic field. The model consists of coupled nonlinear velocity space diffusion equations for the volume-averaged ion and electron distribution functions. Each species' diffusion coefficient depends on a time-evolving spectral density of the electric-field energy per unit volume and a time-evolving dispersion relation. The dispersion relation is expressed analytically in integral form without the use of asymptotic limits and applies to arbitrary distribution functions, so long as they can be expressed as a function of one velocity coordinate, e.g., f⁡(vy) or f⁡(v⊥). The quasilinear model conserves energy and is complete in that it fully describes the evolution of the distribution functions, including resonant and nonresonant particle-wave interactions, while accounting for distribution-function-dependent mixed-complex frequencies. Further, the quasilinear diffusion model is solved numerically and self-consistently using a Crank-Nicolson temporal discretization and a second-order finite-volume velocity-space discretization. Numerical solutions are compared to nonlinear fourth-order accurate continuum kinetic Vlasov-Poisson simulations. Evolution of electric-field energy, growth rates, distribution functions, and diffusion coefficients are shown to be in agreement with Vlasov simulations. The quasilinear model is shown to predict anomalous transport terms, like resistivity and heating, to within a factor of order unity. Discrepancies between the quasilinear model and Vlasov simulations are assessed and attributed primarily to lack of damping in the quasilinear description and to the use of unperturbed-orbit susceptibilities in the linear theory dispersion relation. The results illuminate the predictive accuracy of the quasilinear model, place approximate bounds on its validity, and provide much needed vetting of quasilinear theory's ability to predict the nonlinear state of a microturbulent plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Visualizing energy transfer between redox-active colloids

Redox-active colloids (RACs) represent a novel class of energy carriers that exchange electrical energy upon contact. Understanding contact-mediated electron transfer dynamics in RACs offers insights into physical contact events in colloidal suspensions and enables quantification of electrical energy transport in nonconjugated polymers. Redox-based electron transport was directly observed in monolayers of micron-sized RACs containing ethyl-viologen side groups via fluorescence microscopy through an unexpected nonlinear electrofluorochromism that is quantitatively coupled to the redox state of the colloid. Via imaging studies, using this electrofluorochromism, the apparent charge transfer diffusion coefficient D CT of the RAC was easily determined. The visualization of energy transport within suspensions of redox-active colloids was also demonstrated. Our work elucidates fundamental mechanisms of energy transport in colloidal systems, informs the development of next-generation redox flow batteries, and may inspire new designs of smart active soft matter including conductive polymers for applications ranging from electrochemical sensors and organic electronics to colloidal robotics.

Qu, Alan Subing [Univ. of Illinois at Urbana-Champ↗
DOE OSTI2022

Evaluation of coupled wind-wave model simulations of offshore winds in the Mid-Atlantic Bight using lidar-equipped buoys.

From 2014 to 2017, two Department of Energy buoys equipped with Doppler lidar were deployed off the U.S. East Coast to provide long term measurements of hub-height wind speed in the marine environment. In this study, we performed simulations of selected cases from the deployment using a 5-km configuration of the Weather Research and Forecasting (WRF) model, to see if simulated hub height speeds could produce closer agreement with the observations than existing reanalysis products. For each case we performed two additional simulations: one in which marine surface roughness height was one-way coupled to forecast wave parameters from a standalone WaveWatch III (WW3) simulation, and another in which WRF and WW3 were two-way coupled using the Coupled-Ocean-Atmosphere-Wave-Sediment-Transport (COAWST) framework. It was found that all the 5-km WRF simulations improved 90-m wind speed statistics for the tropical cyclone case of 08 May 2015 and the cold frontal case of 25 Mar 2016, but not the nor-easter of 18 Jan 2016. The impact of wave coupling on buoy-level (4 m) wind speed was modest and case dependent, but when present, the impact was typically seen at 90 m as well, being as large as 10% in stable conditions. One-way wave coupling consistently reduced wind speeds, improving biases for 25 Mar 2016 but worsening them for 08 May 2015. Two-way wave coupling mitigated these negative biases, improved wave field representation and statistics, and mostly improved 4-m wind field correlation coefficients, at least at the VA buoy, largely due to greater self-consistency between wind and wave fields.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Optical response of a dual membrane active–passive optomechanical cavity

Highlights: • The optical response is determined by competition between photon-tunneling, two-phonon process, gain effect. • The photon-tunneling adjusts supermode frequency. • The absorption coefficient can exceed 1. • Not only realize fast/slow light but conversion between fast and slow light. We investigate a dual membrane active–passive cavity where each mechanical membrane individually quadratically coupled to passive and active cavities via two-phonon process. Due to the fact that in the quadratically coupled optomechanical system mean-field approximation fails, hence to analyze the system completely, we switch to a more generalized out of equilibrium approach, namely Keldysh Green’s functional approach. We calculate transmission rate using predetermined full retarded Green’s function, and then numerically examine the effect of the various parameters on the transmission coefficient and discuss the features and physical mechanism behind them in detail. On the basis of the optical responsivity we further extend our study to fast and slow light phenomenon. The results show that our proposed system can not only realize ultra-fast/ultra-slow light under proper choice of cavity parameters but also a realization of the conversion between fast and slow light and vice versa has also been pointed out.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Approach to Evaluating Reorganization Energies of Interfacial Electrochemical Reactions

Reaction rate coefficients for electron-transfer processes at the electrode–electrolyte interface are commonly estimated by using the Butler–Volmer equation, but their values are inaccurate beyond a few tenths of volts of overpotential. The Marcus–Hush–Chidsey (MHC) formalism yields correct asymptotic behavior of the rate coefficients vs applied overpotential but has complex dependencies on the redox system’s intrinsic parameters, which can be difficult to model or measure. In this work, we bridge the two kinetics formalisms to estimate the reorganization energy, one of the important parameters for the MHC formalism, and investigate its dependence on other intrinsic parameters such as activation barriers, electronic coupling strength, and the density of states of the electrode surface. We examine the sensitivity of the reorganization energy to these parameters, establish some general relationships for accurately predicting rate coefficients using the MHC formalism over a wide range of applied overpotentials, and compare this approach to calculating MHC rate constants with other empirical approaches for the mechanisms of CO 2 reduction on different metal electrode surfaces.

Butler−Volmer↗
DOE OSTI2023

Phonon dynamics in the generalized Kitaev spin liquid

Candidate materials for the Kitaev spin liquid generically have residual interactions beyond the Kitaev coupling. It therefore becomes necessary to understand how signatures of the quantum spin liquid, e.g., fractionalization of the spin excitations, are affected by the presence of these interactions. Recently it was shown that phonon dynamics is an indirect but effective probe to study fractionalized excitations in the Kitaev spin liquid. Ultrasound experiments can measure sound attenuation, which should show characteristic temperature and angular dependence of the sound-attenuation coefficient if the scattering of phonons happens predominantly on Majorana fermions. So far the computation of the sound attenuation was only done in the pure spin-phonon coupled Kitaev model, without taking into account residual interactions. In order to understand experimental signatures, here we present a mean-field study of the sound attenuation in the generalized J-K_Γ model, which is relevant to candidate materials. Further, our findings show that as long as the system is in the spin liquid phase, characteristic features of the sound attenuation remain observable even in the presence of residual interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sensitivity of EDM experiments in paramagnetic atoms and molecules to hadronic CP violation

Experiments searching for the electric dipole moment (EDM) of the electron d e utilize atomic/molecular states with one or more uncompensated electron spins, and these paramagnetic systems have recently achieved remarkable sensitivity to d e . If the source of CP violation resides entirely in the hadronic sector, the two-photon exchange processes between electrons and the nucleus induce CP-odd semileptonic interactions, parametrised by the Wilson coefficient C SP , and provide the dominant source of EDMs in paramagnetic systems instead of d e . We evaluate the C SP coefficients induced by the leading hadronic sources of CP violation, namely nucleon EDMs and CP-odd pion-nucleon couplings, by calculating the nucleon-number-enhanced CP-odd nuclear scalar polarisability, employing chiral perturbation theory at the nucleon level and the Fermi-gas model for the nucleus. This allows us to translate the ACME EDM limits from paramagnetic ThO into novel independent constraints on the QCD theta term |$\bar θ$| < 3 × 10 –8 , proton EDM |d p | < 2 × 10 –23 e cm, isoscalar CP-odd pion-nucleon coupling |$\bar g$$^{(1)}_{πNN}$| < 4 × 10 –10 , and color EDMs of quarks |$\tilde d$ u -$\tilde $d d | < 2 × 10 –24 cm. We note that further experimental progress with EDM experiments in paramagnetic systems may allow them to rival the sensitivity of EDM experiments with neutrons and diamagnetic atoms to these quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

MoorPy (Quasi-Static Mooring Analysis in Python)

MoorPy is a quasi-static mooring model and a suite of associated functions for mooring system analysis. The core model supports quasi-static analysis of moored floating systems including any arrangement of mooring lines and floating platforms. It solves the distributed position and tension of each mooring line segment using standard catenary equations. Floating platforms can be represented with linear hydrostatic characteristics. MoorPy automatically computes a floating system's equilibrium state and can be queried to identify a mooring system's nonlinear force-displacement relationships. Linearized stiffness matrices are efficiently computed using semi-analytic Jacobians. MoorPy also includes plotting functions and a library of mooring component property and cost coefficients. MoorPy can be used directly from Python scripts to perform mooring design and analysis tasks, or it can be coupled with other tools to compute quasi-static mooring reactions as part of a larger simulation.

Hall, Mathew↗
DOE OSTI2022

Simultaneous mitigation of density and energy errors in approximate DFT for transition metal chemistry (Final Technical Report)

There were three major goals and objectives of this project: 1) Develop tools to understand density-driven errors in transition metal complexes, 2) Evaluate and minimize energy delocalization error and static correlation error through judicious functional choice, and 3) applying this workflow to machine-learning accelerated screening of redox couples. Over the reporting period, we developed a framework for eliminating flat plane errors. We introduced fully non-empirical coefficients. We demonstrated the approach on both molecules and solids. We investigated and eliminated density driven errors and demonstrated their impact on potential energy surfaces. We trained machine learning models both in a method-dependent fashion and to predict errors in method accuracy. We built large data sets of small molecule energetics and multi-reference character.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗