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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tracer Particles for Core-collapse Supernova Nucleosynthesis: The Advantages of Moving Backward

Abstract After decades, the theoretical study of core-collapse supernova explosions is moving from parameterized, spherically symmetric models to increasingly realistic multidimensional simulations. However, obtaining nucleosynthesis yields based on such multidimensional core-collapse supernova simulations is not straightforward. Frequently, tracer particles are employed. Tracer particles may be tracked in situ during the simulation, but often they are reconstructed in a post-processing step based on the information saved during the hydrodynamic simulation. Reconstruction can be done in a number of ways, and here we compare the approaches of backward and forward integration of the equations of motion to the results based on inline particle trajectories. We find that both methods agree reasonably well with the inline results for isotopes for which a large number of particles contribute. However, for rarer isotopes that are produced only by a small number of particle trajectories, deviations can be large. For our setup, we find that backward integration leads to better agreement with the inline particles by more accurately reproducing the conditions following freeze-out from nuclear statistical equilibrium, because the establishment of nuclear statistical equilibrium erases the need for detailed trajectories at earlier times. Based on our results, if inline tracers are unavailable, we recommend backward reconstruction to the point when nuclear statistical equilibrium was last applied, with an interval between simulation snapshots of at most 1 ms for nucleosynthesis post-processing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Visualization and analysis of coupling between plasmas self-organization and plasma-induced fluid circulation in 1 atm DC glows with liquid anode

The physical processes prevailing when plasma contacts liquid water are poorly understood; however, it is this very interaction that is the basis of new, exciting technologies for water purification, the treatment of cancer and disease and the production of new, high value chemical products. A chief impediment to widespread application of plasmas for the aforementioned applications is scale up and cost. Here we investigate plasma induced flows which facilitate transport of reactivity from the plasma to liquid water at rates much faster than diffusion. We find that this plasma induced motion varies depending on whether or not the plasma is self organized. The insight from this work paves the way to a better understanding of transport and ultimately informing plasma treatment technologies on how to best optimize the rate at which processes such as plasma based water purification occurs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A three-step model of high harmonic generation using complex classical trajectories

Highlights: • Rigorous trajectory formulation of strong field physics and high harmonic generation. • The Coulomb ground state is represented by an ensemble of complex trajectories. • Trajectories transition seamlessly from the ground state to ionization or recollision. • The ionized wavepacket is reproduced well from the complex trajectories. • Classically allowed and forbidden processes are treated in a single framework. We present a new trajectory formulation of high harmonic generation that treats classically allowed and classically forbidden processes within a single dynamical framework. Complex trajectories orbit the nucleus, producing the stationary Coulomb ground state. When the field is turned on, these complex trajectories continue their motion in the field-dressed Coulomb potential and therefore tunnel ionization, unbound evolution and recollision are described within a single, seamless framework. The new formulation can bring mechanistic understanding to a broad range of strong field physics effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Hybrid manufactured dynamometer for cutting force measurement

This paper describes a two-step (additive + subtractive) hybrid manufacturing approach for a laser powder bed fusion 316L stainless steel constrained-motion cutting force dynamometer (PBF CMD). The purpose of the research is to produce a near-net shape metallic dynamometer via additive manufacturing (AM) with post-processing by machining and wire-EDM to achieve the desired surface finish and performance. A cutting force comparison is presented with a commercially-available dynamometer.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lectures on statistical mechanics

Presented here is a transcription of the lecture notes from Professor Allan N. Kaufman’s graduate statistical mechanics course Physics 212A and 212B at the University of California Berkeley from the 1972–1973 academic year. 212A addressed equilibrium statistical mechanics with topics: fundamentals (micro-canonical and sub-canonical ensembles, adiabatic law and action conservation, fluctuations, pressure, and virial theorem), classical fluids and other systems (equation of state, deviations from ideality, virial coefficients and van der Waals potential, canonical ensemble and partition function, quasistatic evolution, grand-canonical ensemble and partition function, chemical potential, simple model of a phase transition, quantum virial expansion, numerical simulation of equations of state, and phase transition), chemical equilibrium (systems with multiple species and chemical reactions, law of mass action, Saha equation, chemical equilibrium including ionization and excited states), and long-range interactions (including Coulomb, dipole, and gravitational interactions, Debye–Hückel theory, and shielding). 212B addressed nonequilibrium statistical mechanics with topics: fundamentals (definitions: realizations, moments, characteristic function, and discrete variables), Brownian motion (Langevin equation, fluctuation–dissipation theorem, spatial diffusion, Boltzmann’s H-theorem), Liouville and Klimontovich equations, Landau equation (derivation, elaboration, and H-theorem, and irreversibility), Markov processes and Fokker–Planck equation (derivations of the Fokker–Planck equation and a master equation), linear response and transport theory (linear Boltzmann equation, linear response theory of Kubo and Mori, relation of entropy production to electrical conductivity, transport relations and coefficients, normal mode solutions of the transport equations, sketch of a generalized Langevin equation method for transport theory), and an introduction to nonequilibrium quantum statistical mechanics.

plasma dynamics↗
DOE OSTI2023

Dynamics of rapidly spinning blob-filaments: Fluid theory with a parallel kinetic extension

Blob-filaments (or simply “blobs”) are coherent structures formed by turbulence and sustained by nonlinear processes in the edge and scrape-off layer (SOL) of tokamaks and other magnetically confined plasmas. The dynamics of these blob-filaments, in particular, their radial motion, can influence the scrape-off layer width and plasma interactions with both the divertor target and with the main chamber walls. Motivated by recent results from the XGC1 gyrokinetic simulation code reported on elsewhere [J. Cheng et al., Nucl. Fusion 63, 086015 (2023)], a theory of rapidly spinning blob-filaments has been developed for this work. The theory treats blob-filaments in the closed flux surface region or the region that is disconnected from sheaths in the SOL. It extends previous work by treating blob spin, arising from partially or fully adiabatic electrons, as the leading-order effect and retaining inertial (ion charge polarization) physics in next order. Spin helps to maintain blob coherency and affects the blob's propagation speed. Dipole charge polarization, treated perturbatively, gives rise to blob-filaments with relatively slow radial velocity, comparable to that observed in the simulations. The theory also treats the interaction of rapidly spinning blob-filaments with a zonal flow layer. It is shown analytically that the flow layer can act like a transport barrier for these structures. Finally, parallel electron kinetic effects are incorporated into the theory. Various asymptotic parameter regimes are discussed, and asymptotic expressions for the radial and poloidal motion of the blob-filaments are obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Distinct vibrational motions promote disparate excited-state decay pathways in cofacial perylenediimide dimers

A complex interplay of structural, electronic, and vibrational degrees of freedom underpins the fate of molecular excited states. Organic assemblies exhibit a myriad of excited-state decay processes, such as symmetry-breaking charge separation (SB-CS), excimer (EX) formation, singlet fission, and energy transfer. Recent studies of cofacial and slip-stacked perylene-3,4:9,10-bis(dicarboximide) (PDI) multimers demonstrate that slight variations in core substituents and H- or J-type aggregation can determine whether the system follows an SB-CS pathway or an EX one. However, questions regarding the relative importance of structural properties and molecular vibrations in driving the excited-state dynamics remain. Here, we use a combination of two-dimensional electronic spectroscopy, femtosecond stimulated Raman spectroscopy, and quantum chemistry computations to compare the photophysics of two PDI dimers. The dimer with 1,7-bis(pyrrolidin-1′-yl) substituents (5PDI2) undergoes ultrafast SB-CS from a photoexcited mixed state, while the dimer with bis-1,7-(3′,5′-di-t-butylphenoxy) substituents (PPDI2) rapidly forms an EX state. Examination of their quantum beating features reveals that SB-CS in 5PDI2 is driven by the collective vibronic coupling of two or more excited-state vibrations. In contrast, we observe signatures of low-frequency vibrational coherence transfer during EX formation by PPDI2, which aligns with several previous studies. We conclude that key electronic and structural differences between 5PDI2 and PPDI2 determine their markedly different photophysics.

Chemistry↗
DOE OSTI2024

Intrinsic Toroidal Rotation Driven by Turbulent and Neoclassical Processes in Tokamak Plasmas from Global Gyrokinetic Simulations

Gyrokinetic tokamak plasmas can exhibit intrinsic toroidal rotation driven by the residual stress. While most studies have attributed the residual stress to the parallel-momentum flux from the turbulent E × B motion, the parallel-momentum flux from the drift-orbit motion (denoted $Π^D_\parallel$) and the E × B-momentum flux from the E × B motion (denoted $Π_{E×B}$) are often neglected. Here, we use the global total-f gyrokinetic code XGC to study the residual stress in the core and the edge of a DIII-D H-mode plasma. Numerical results show that both $Π^D_\parallel$ and $Π_{E×B}$ make up a significant portion of the residual stress. In particular, $Π^D_\parallel$ in the core is higher than the collisional neoclassical level in the presence of turbulence, while in the edge it represents an outflux of countercurrent momentum even without turbulence. Using a recently developed “orbit-flux” formulation, we show that the higher-than-neoclassical-level $Π^D_\parallel$ in the core is driven by turbulence, while the outflux of countercurrent momentum from the edge is mainly due to collisional ion orbit loss. In conclusion, these results suggest that $Π^D_\parallel$ and $Π_{E×B}$ can be important for the study of intrinsic toroidal rotation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Discovery of multimechanisms of screw dislocation interaction in bcc iron from open-ended saddle point searches

Dislocation motion and interactions determine mechanical properties in body-centered cubic (bcc) metallic materials. However, studying mechanisms for the screw dislocation interaction is fundamentally challenging since many underlying processes involve mesotimescales and atomistic resolution, currently inaccessible by either experimental techniques or continuum theoretical methods. Here, in this paper, we develop a computational capability based on self-evolving atomistic kinetic Monte Carlo (SEAKMC) to sample the critical events and saddle point energies related to screw dislocations and their junctions. The method is first validated by calculating the stress dependence of Peierls barriers and formation energies of kink pairs and cross-slip kink pairs on a single screw dislocation in bcc iron. Then the method is applied to a binary junction of a pair of intersecting screw dislocations, the structure of which is crucial for low-temperature plastic deformation. We identify three important mechanisms: coplanar cross-slipping, jog-pinning, and a previously unknown unzipping mechanism during the evolution of the binary junction. The mechanisms are then further validated using classical molecular dynamics simulations. The computational capability developed in this paper provides an effective tool to evaluate screw dislocation related thermally activated events in complex stress conditions. The mechanisms discovered in this paper provide critical insights into temperature dependence of the anomalous slip, a breakdown of the Schmidt law, during the plastic deformation in bcc iron and can be generalized to other bcc metals.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Autonomous Navigation and Control of UGVs' in Nuclear Power Plants - 20381

The purpose of the husky A200 ground robot is to autonomously navigate through the places where it is very hazardous for human beings to reach and operate, like nuclear power plants, chemical industries. The aim is to navigate the ground robot autonomously with an Arm mounted on the robot along with the different sensors as camera, and Lidar. The autonomous motion of the robot is controlled by the controller which uses path planner for trajectory generation of the robot. The mission planner uses the current position of the husky A200, given the way points of the initial and the destination it would extract a best possible route based on the current events provided using GMapping. The global reference frame is used for planning the way points. Creating the appropriate path and the actions required to follow the path are given by the motion planner. The motion planner depends on the active sensor data such as obstacles, lanes, based on the sensor data feasible path is generated. Feasibility of the path is determined by the dynamics of the husky and a series of points generated with certain velocity and acceleration profile. The controller adjusts the lateral, longitudinal and yaw motion of the husky to command the behaviors. The kinematic model is developed for kinematic motion of the husky and the dynamic model is developed for transient and steady state characteristics. The images and other type of data captured by the camera are processed through the computational framework used to build machine learning models. TensorFlow will be used for deep learning and to identify and classify different objects around the husky. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Optimizing cloud motion estimation on the edge with phase correlation and optical flow

Abstract. Phase correlation (PC) is a well-known method for estimating cloud motion vectors (CMVs) from infrared and visible spectrum images. Commonly, phase shift is computed in the small blocks of the images using the fast Fourier transform. In this study, we investigate the performance and the stability of the blockwise PC method by changing the block size, the frame interval, and combinations of red, green, and blue (RGB) channels from the total sky imager (TSI) at the United States Atmospheric Radiation Measurement user facility's Southern Great Plains site. We find that shorter frame intervals, followed by larger block sizes, are responsible for stable estimates of the CMV, as suggested by the higher autocorrelations. The choice of RGB channels has a limited effect on the quality of CMVs, and the red and the grayscale images are marginally more reliable than the other combinations during rapidly evolving low-level clouds. The stability of CMVs was tested at different image resolutions with an implementation of the optimized algorithm on the Sage cyberinfrastructure test bed. We find that doubling the frame rate outperforms quadrupling the image resolution in achieving CMV stability. The correlations of CMVs with the wind data are significant in the range of 0.38–0.59 with a 95 % confidence interval, despite the uncertainties and limitations of both datasets. A comparison of the PC method with constructed data and the optical flow method suggests that the post-processing of the vector field has a significant effect on the quality of the CMV. The raindrop-contaminated images can be identified by the rotation of the TSI mirror in the motion field. The results of this study are critical to optimizing algorithms for edge-computing sensor systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Kinematic Perspective on the Formation Process of the Stellar Groups in the Rosette Nebula

Stellar kinematics is a powerful tool for understanding the formation process of stellar associations. Here, we present a kinematic study of the young stellar population in the Rosette nebula using recent Gaia data and high-resolution spectra. We first isolate member candidates using the published mid-infrared photometric data and the list of X-ray sources. A total of 403 stars with similar parallaxes and proper motions are finally selected as members. The spatial distribution of the members shows that this star-forming region is highly substructured. The young open cluster NGC 2244 in the center of the nebula has a pattern of radial expansion and rotation. We discuss its implication on the cluster formation, e.g., monolithic cold collapse or hierarchical assembly. On the other hand, we also investigate three groups located around the border of the H ii bubble. The western group seems to be spatially correlated with the adjacent gas structure, but their kinematics is not associated with that of the gas. The southern group does not show any systematic motion relative to NGC 2244. These two groups might be spontaneously formed in filaments of a turbulent cloud. The eastern group is spatially and kinematically associated with the gas pillar receding away from NGC 2244. This group might be formed by feedback from massive stars in NGC 2244. Our results suggest that the stellar population in the Rosette Nebula may form through three different processes: the expansion of stellar clusters, hierarchical star formation in turbulent clouds, and feedback-driven star formation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Motility of Synthetic Cells from Engineered Lipids

Synthetic cells are artificial systems that resemble natural cells. Significant efforts have been made over the years to construct synthetic protocells that can mimic biological mechanisms and perform various complex processes. These include compartmentalization, metabolism, energy supply, communication, and gene reproduction. Cell motility is also of great importance, as nature uses elegant mechanisms for intracellular trafficking, immune response, and embryogenesis. In this review, we discuss the motility of synthetic cells made from lipid vesicles and relevant molecular mechanisms. Synthetic cell motion may be classified into surface-based or solution-based depending on whether it involves interactions with surfaces or movement in fluids. Collective migration behaviors have also been demonstrated. The swarm motion requires additional mechanisms for intercellular signaling and directional motility that enable communication and coordination among the synthetic vesicles. In addition, intracellular trafficking for molecular transport has been reconstituted in minimal cells with the help of DNA nanotechnology. These efforts demonstrate synthetic cells that can move, detect, respond, and interact. Finally, we envision that new developments in protocell motility will enhance our understanding of biological processes and be instrumental in bioengineering and therapeutic applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Rotational Dynamics of an Amphidynamic Zirconium Metal–Organic Framework Determined by Dielectric Spectroscopy

A zirconium metal–organic framework with a difluorophenylene rotator bearing a permanent electric dipole of ~3.2 D was synthesized, and its rotational motion was analyzed by temperature- and frequency-dependent broadband dielectric spectroscopy. While solid-state NMR confirms fast rotation qualitatively, the dissipation factors measured between 113 and 153 K suggested an activation energy E a = 2.6 kcal/mol, but deviations from a single Debye relaxation suggested a dynamic process that cannot be accounted for by a well-defined potential with a single activation barrier. The dynamic heterogeneity of the dipolar rotor was confirmed by analysis in terms of a Cole–Cole relaxation, which suggested a mean barrier of ~1.9 kcal/mol, with a heterogeneity that decreases as temperature increases. Based on the single-crystal structure, we propose that the kinetic heterogeneity results from a temperature-dependent potential where rotation motion is mediated by the escape of the rotator from an energy well created by a double Ph–H···F–Ph hydrogen bond.

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

On the violation of the zeroth law of turbulence in space plasmas

The zeroth law of turbulence states that, for fixed energy input into large-scale motions, the statistical steady state of a turbulent system is independent of microphysical dissipation properties. This behaviour, which is fundamental to nearly all fluid-like systems from industrial processes to galaxies, occurs because nonlinear processes generate smaller and smaller scales in the flow, until the dissipation – no matter how small – can thermalise the energy input. Using direct numerical simulations and theoretical arguments, we show that in strongly magnetised plasma turbulence such as that recently observed by the Parker Solar Probe spacecraft, the zeroth law is routinely violated. Namely, when such turbulence is ‘imbalanced’ – when the large-scale energy input is dominated by Alfvénic perturbations propagating in one direction (the most common situation in space plasmas) – nonlinear conservation laws imply the existence of a ‘barrier’ at scales near the ion gyroradius. This causes energy to build up over time at large scales. The resulting magnetic-energy spectra bear a strong resemblance to those observed in situ , exhibiting a sharp, steep kinetic transition range above and around the ion-Larmor scale, with flattening at yet smaller scales. The effect thus offers a possible solution to the decade-long puzzle of the position and variability of ion-kinetic spectral breaks in plasma turbulence. The existence of the ‘barrier’ also suggests that, how a plasma is forced at large scales (the imbalance) may have a crucial influence on thermodynamic properties such as the ion-to-electron heating ratio.

Physics↗
DOE OSTI2026

Interplay between Ultrafast Electronic and Librational Dynamics in Liquid Nitrobenzene Probed with Two-Color Four-Wave Mixing

Here, we present an experimental and theoretical study of the interplay between ultrafast electron dynamics and librational dynamics in liquid nitrobenzene. A femtosecond ultraviolet pulse and two femtosecond near-infrared pulses interact with nitrobenzene molecules, generating a four-wave mixing nonlinear signal measured in the Optical Kerr Effect geometry. The signal is measured to be nonzero only at negative time delays, corresponding to the near-infrared pulses arriving before the ultraviolet pulse. We perform time-dependent Quantum Master Equation calculations with classical libration to simulate the experiment. The simulations support the conclusion that the near-infrared pulses launch librational motion while creating electronic coherences resulting in a libration-modulated electronic nonlinear response. The analysis of the phase-matched four-wave mixing signals suggests a nonparametric process leaving the molecules in an excited electronic state, providing new insight into ultrafast nonlinear optical interactions in liquids and advancing toward probing ultrafast electronic coherences in complex molecular liquids.

Shivaram, Niranjan [Lawrence Berkeley National Lab↗
DOE OSTI2022

Simulating single-particle dynamics in magnetized plasmas: The RMF code

The RMF (Rotating Magnetic Field) code is designed to calculate the motion of a charged particle in a given electromagnetic field. It integrates Hamilton’s equations in cylindrical coordinates using an adaptive predictor-corrector double-precision variable-coefficient ordinary differential equation solver for speed and accuracy. RMF has multiple capabilities for the field. Particle motion is initialized by specifying the position and velocity vectors. Here, the six-dimensional state vector and derived quantities are saved as functions of time. A post-processing graphics code, XDRAW, is used on the stored output to plot up to 12 windows of any two quantities using different colors to denote successive time intervals. Multiple cases of RMF may be run in parallel and perform data mining on the results. Recent features are a synthetic diagnostic for simulating the observations of charge-exchange-neutral energy distributions and RF grids to explore a Fermi acceleration parallel to static magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

The influence of laser power modulation on melt pool dynamics in laser powder bed fusion

While the majority of laser powder bed fusion (LPBF) metal additive manufacturing uses a continuous wave (CW) laser heat source, some commercial applications of LPBF additive manufacturing instead involve the modulation of the laser power on tens-of-microsecond timescales as an adjustable process variable. This article reports the use of in situ, high speed x-ray and optical imaging to probe melt pool fluid flow, defect formation, and nearby powder motion during LPBF with both modulated and CW laser heat sources. We observe melt pool dynamics unique to modulated laser melting even at very high duty cycles that are related to fluctuations in vapor depression depth, complex pore formation mechanisms, and changes to denudation physics when compared to CW melting. These behaviors are present in Ti–6Al–4V, 316L stainless steel, and AL1100 alloys but vary slightly as a function of material, indicating a substantial dependence on the viscosity and surface tension of the liquid metal. While high duty cycles produce weld tracks of comparable quality to CW melting, lower duty cycles introduce substantial defect concentrations. At intermediate duty cycles, careful control of modulation parameters can repeatably and precisely yield one pore per laser pulse, suggesting a method for intentionally inserting engineered porosity at specific sites during an LPBF build.

3D printing↗