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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Nonlocal Convection-Diffusion Problems on Bounded Domains and Finite-Range Jump Processes

In this paper, a nonlocal convection-diffusion model is introduced for the master equation of Markov jump processes in bounded domains. With minimal assumptions on the model parameters, the nonlocal steady and unsteady state master equations are shown to be well-posed in a weak sense. Finally, then the nonlocal operator is shown to be the generator of finite-range nonsymmetric jump processes and, when certain conditions on the model parameters hold, the generators of finite and infinite activity Lévy and Lévy-type jump processes are shown to be special instances of the nonlocal operator.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

In-Situ Spatial Mapping of Hydrogen in Yttrium Hydrides at LANSCE

This report summarizes the neutron imaging techniques and experimental activities performed at the Los Alamos Neutron Science Center (LANSCE) with the main goal of measuring temperature driven hydrogen diffusion within bulk-yttrium hydride (YH x ) materials. The experimental results and technique developments reported herein support the US Department of Energy Office of Nuclear Energy’s (DOE-NE) Microreactor Program under Technology Maturation. In particular, the critical need to experimentally validate and verify hydrogen-diffusion models of metal hydrides used in hightemperature microreactor designs is addressed by means of high-spatial-resolution neutron imaging coupled with custom-built and application-specific furnaces. These capabilities were designed to apply large temperature gradients across centimeter-sized YH x pellets to simulate conditions faced in the microreactor environment. Neutron imaging, combined with in-situ sample heating, enables near real-time tracking of hydrogen diffusion in YH x on the sub-millimeter scale. In this report, an overview of neutron imaging methodology and technologies are given in the context of recent spatial measures of hydrogen concentrations in similar metals hydrides. Additionally, the commissioning and operation of a custom-built compact dual-zone furnace is given along with details on the first two in-situ heating measurements of YH x performed over the 2020 and 2021 LANSCE operation cycles. In parallel with in-situ heating measurements, neutron computed tomography scans were performed to visualize hydrogen aggregates in post-heated YH x samples. Analysis and results from these neutron imaging measurements are given along with outlooks and plans for improving future hydrogen diffusion measurements at LANSCE.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Direct Measurement of Room-Temperature Nondiffusive Thermal Transport Over Micron Distances in a Silicon Membrane

The “textbook” phonon mean free path of heat carrying phonons in silicon at room temperature is ${\sim}40\text{ }\text{ }\mathrm{nm}$. However, a large contribution to the thermal conductivity comes from low-frequency phonons with much longer mean free paths. We present here a simple experiment demonstrating that room-temperature thermal transport in Si significantly deviates from the diffusion model already at micron distances. Absorption of crossed laser pulses in a freestanding silicon membrane sets up a sinusoidal temperature profile that is monitored via diffraction of a probe laser beam. By changing the period of the thermal grating we vary the heat transport distance within the range ${\sim}1-10\text{ }\text{ }{\mu}\mathrm{m}$. At small distances, we observe a reduction in the effective thermal conductivity indicating a transition from the diffusive to the ballistic transport regime for the low-frequency part of the phonon spectrum.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Kinetics of nickel silicide growth in silicon nanowires: From linear to square root growth

The common practice for nickel silicide formation in silicon nanowires (SiNWs) relies on axial growth of silicide along the wire that is initiated from nickel reservoirs at the source and drain contacts. In the present work the silicide intrusions were studied for various parameters including wire diameter (25-50 nm), annealing time (15-120 s), annealing temperature (300-440 deg. C), and the quality of the initial Ni/Si interface. The silicide formation was investigated by high-resolution scanning electron microscopy, high-resolution transmission electron microscopy (TEM), and atomic force microscopy. The main part of the intrusion formed at 420 deg. C consists of monosilicide NiSi, as was confirmed by energy dispersive spectroscopy STEM, selected area diffraction TEM, and electrical resistance measurements of fully silicided SiNWs. The kinetics of nickel silicide axial growth in the SiNWs was analyzed in the framework of a diffusion model through constrictions. The model calculates the time dependence of the intrusion length, L, and predicts crossover from linear to square root time dependency for different wire parameters, as confirmed by the experimental data.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2010

Non-local photo-polymerization kinetics including multiple termination mechanisms and dark reactions: Part III. Primary radical generation and inhibition

Photopolymers are playing an ever more important role in diverse areas of research such as holographic data storage, hybrid photonic circuits, and solitary waves. In each of these applications, the production of primary radicals is the driving force of the polymerization processes. Therefore an understanding of the production, removal, and scavenging processes of free radicals in a photopolymer system is crucial in determining a material's response to a given exposure. One such scavenging process is inhibition. In this paper the non-local photo-polymerization driven diffusion model is extended to more accurately model the effects of (i) time varying primary radical production, (ii) the rate of removal of photosensitizer, and (iii) inhibition. The model is presented to specifically analyze the effects of inhibition, which occur most predominantly at the start of grating growth, and comparisons between theory and experiment are performed which quantify these effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Single-qubit lasing in the strong-coupling regime

Motivated by recent ''circuit QED'' experiments we study the lasing transition and spectral properties of single-qubit lasers. In the strong coupling, low-temperature regime, quantum fluctuations dominate over thermal noise and strongly influence the linewidth of the laser. When the qubit and the resonator are detuned, amplitude and phase fluctuations of the radiation field are coupled and the phase diffusion model, commonly used to describe conventional lasers, fails. We predict pronounced effects near the lasing transition, with an enhanced linewidth and nonexponential decay of the correlation functions. We cover a wide range of parameters by using two complementary approaches, one based on the Liouville equation in a Fock-state basis, covering arbitrarily strong coupling but limited to low photon numbers, the other based on the coherent-state representation, covering large photon numbers but restricted to weak or intermediate coupling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Optimization of WAAM Process to Produce AUSC Components with Increased Service Life

Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2017

A Novel Eco-Biosorbent for Decontamination of Hazardous Dye from Aqueous Medium

A novel multi-component biosorbent consisted of pine, oak, hornbeam and fir sawdust biomasses was used to eliminate a common hazardous dye (Malachite green, MG) from aqueous solution. The influences of different parameters like solution pH, biosorbent amount, dye concentration and contact time on the removal process were thoroughly studied to evaluate optimum biosorption conditions. The pseudo-first-order, pseudo-second-order, Elovich, logistic and intra-particle diffusion models were used to describe the biosorption kinetics. Logistic model represented the kinetic experimental data well. The experimental equilibrium biosorption data were analyzed by Freundlich, Langmuir and Dubinin–Radushkevich isotherms. Freundlich model fitted better with the experimental data compared to others. In addition, the mean free energy obtained from Dubinin–Radushkevich model and the standard Gibbs free energy change indicated that the nature of biosorption was feasible, spontaneous and physical type. Overall, the novel eco-biosorbent could be used as a promising biosorbent to remove such unsafe dye molecules from aqueous environments.

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

Adjoint sensitivity analysis and data assimilation for verification of dry storage cask contents

Dry cask storage is a method for interim storage of spent fuel assemblies which contain fissile isotopes of uranium and plutonium. These can present a proliferation concern and consequently there is a need for non-destructive testing methods to verify a dry cask's contents for proliferation protection. We present an application of adjoint sensitivity analysis and data assimilation to a multigroup diffusion model of dry cask storage. Adjoint sensitivity analysis allows the efficient calculation of sensitivities for use in data assimilation to calibrate imprecisely known parameter values and data consistency tests to detect diversion scenarios. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

A steady-state alignment front in an accretion disk subjected to Lense–Thirring torques

Using only physical mechanisms, i.e., 3D magnetohydrodynamics (MHD) with no phenomenological viscosity, we have simulated the dynamics of a moderately thin accretion disk subject to torques whose radial scaling mimics those produced by lowest-order post-Newtonian gravitomagnetism. In this simulation, we have shown how, in the presence of MHD turbulence, a time-steady transition can be achieved between an inner disk region aligned with the equatorial plane of the central mass’s spin and an outer region orbiting in a different plane. The position of the equilibrium orientation transition is determined by a balance between gravitomagnetic torque and warp-induced inward mixing of misaligned angular momentum from the outer disk. If the mixing is interpreted in terms of diffusive transport, the implied diffusion coefficient is ≃(0.6–0.8)c{sub s}{sup 2}/Ω for sound speed c{sub s} and orbital frequency Ω. This calibration permits estimation of the orientation transition’s equilibrium location given the central mass, its spin parameter, and the disk’s surface density and scaleheight profiles. However, the alignment front overshoots before settling into an equilibrium, signaling that a diffusive model does not fully represent the time-dependent properties of alignment fronts under these conditions. Because the precessional torque on the disk at the alignment front is always comparable to the rate at which misaligned angular momentum is brought inward to the front by warp-driven radial motions, no break forms between the inner and outer portions of the disk in our simulation. Our results also raise questions about the applicability to MHD warped disks of the traditional distinction between “bending wave” and “diffusive” regimes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Plasma-droplet interaction study to assess transport limitations and the role of • OH, O • ,H • ,O 2 (a 1 Δ g ),O 3 , He(2 3 S) and Ar(1s 5 ) in formate decomposition

Plasmas interacting with liquid microdroplets are gaining momentum due to their ability to significantly enhance the reactivity transfer from the gas phase plasma to the liquid. This is, for example, critically important for efficiently decomposing organic pollutants in water. In this contribution, the role of •OH as well as non-•OH-driven chemistry initiated by the activation of small water microdroplets in a controlled environment by diffuse RF glow discharge in He with different gas admixtures (Ar, O 2 and humidified He) at atmospheric pressure is quantified. The effect of short-lived radicals such as O• and H• atoms, singlet delta oxygen (O 2 (a 1 Δ g )), O 3 and metastable atoms of He and Ar, besides •OH radicals, on the decomposition of formate dissolved in droplets was analyzed using detailed plasma diagnostics, droplet characterization and ex situ chemical analysis of the treated droplets. The formate decomposition increased with increasing droplet residence time in the plasma, with ~70% decomposition occurring within ~15 ms of the plasma treatment time. The formate oxidation in the droplets is shown to be limited by the gas phase •OH flux at lower H 2 O concentrations with a significant enhancement in the formate decomposition at the lowest water concentration, attributed to e – /ion-induced reactions. However, the oxidation is diffusion limited in the liquid phase at higher gaseous •OH concentrations. Here, the formate decomposition in He/O 2 plasma was similar, although with an order of magnitude higher O• radical density than the •OH density in the corresponding He/H 2 O plasma. Using a one-dimensional reaction–diffusion model, we showed that O 2 (a 1 Δ g ) and O 3 did not play a significant role and the decomposition was due to O•, and possibly •OH generated in the vapor containing droplet-plasma boundary layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

High ionisation fraction plasmas in a low temperature, multidipole cusp plasma

The depletion of neutral helium atoms has been studied in an unmagnetised spherical plasma created by DC discharge in a multidipole confinement field. Knowing the neutral density profile is critical to predicting the equilibrium flow of such plasmas. A model of the emissivity due to electron-impact excitation of neutral atoms in the plasma has been derived and used to fit radiance measurements of several neutral transitions to extract the radial profile of neutral density for plasmas of varying temperature and density. We report a depletion of the core neutral density varying between negligible levels to 80 % of the edge neutral density depending on the input power and fuelling. The corresponding ionisation fraction varies between 30–80 % in the plasma core. A simple neutral diffusion model is sufficient to describe the shape of neutral density profile implied by the radiance measurements. We have used the measurements to include a drag force due to neutral charge-exchange collisions in simulations of driven plasma flow. The simulation predicts a better fit to Mach probe flow measurements when this neutral drag is accounted for. This study shows that accounting for a realistic neutral profile is important to predict the plasma flow geometry and its magnetohydrodynamics (MHD) stability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Simultaneous event-specific estimates of transport, loss, and source rates for relativistic outer radiation belt electrons: Event-Specific 1-D Modeling

The most significant unknown regarding relativistic electrons in Earth’s outer Van Allen radiation belt is the relative contribution of loss, transport, and acceleration processes within the inner magnetosphere. Detangling each individual process is critical to improve the understanding of radiation belt dynamics, but determining a single component is challenging due to sparse measurements in diverse spatial and temporal regimes. However, there are currently an unprecedented number of spacecraft taking measurements that sample different regions of the inner magnetosphere. With the increasing number of varied observational platforms, system dynamics can begin to be unraveled. In this work, we employ in-situ measurements during the 13-14 January 2013 enhancement event to isolate transport, loss, and source dynamics in a one dimensional radial diffusion model. We then validate the results by comparing them to Van Allen Probes and THEMIS observations, indicating that the three terms have been accurately and individually quantified for the event. Finally, a direct comparison is performed between the model containing event-specific terms and various models containing terms parameterized by geomagnetic index. Models using a simple 3/Kp loss timescale show deviation from the event specific model of nearly two orders of magnitude within 72 hours of the enhancement event. However, models using alternative loss timescales closely resemble the event specific model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Dynamics of gradient formation by intracellular shuttling

A number of important cellular functions rely on the formation of intracellular protein concentration gradients. Experimental studies discovered a number of mechanisms for the formation of such gradients. One of the mechanisms relies on the intracellular shuttling of a protein that interconverts between the two states with different diffusivities, under the action of two enzymes, one of which is localized to the plasma membrane, whereas the second is uniformly distributed in the cytoplasm. Recent work reported an analytical solution for the steady state gradient in this mechanism, obtained in the framework of a one-dimensional reaction-diffusion model. Here, we study the dynamics in this model and derive analytical expressions for the Laplace transforms of the time-dependent concentration profiles in terms of elementary transcendental functions. Inverting these transforms numerically, one can obtain time-dependent concentration profiles of the two forms of the protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Cold atoms by kinematic cooling

We report the preparation and observation of translationally cold atoms using kinematic cooling. In these experiments, krypton atoms are cooled to subkelvin temperatures by elastic collisions in crossed atomic beams. Two independent velocity measurements indicate an upper-bound mean velocity of 13 m/s (E{sub trans}/k=850 mK) and are consistent with a much lower mean velocity of 4 m/s (E{sub trans}/k=80 mK) (k is Boltzmann's constant). The density of the cold atoms is measured to be 10{sup 9} atoms/cm{sup 3}. Scattering calculations and diffusion models support these velocity and density measurements. The results demonstrate that cold, dense samples of ground-state atoms and molecules can be prepared by elastic collisions between identical collision partners.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Final-stage densification kinetics of direct current–sinteredZrB2

Final-stage sintering was analyzed for nominally phase pure zirconium diboride synthesized by borothermal reduction of high-purity ZrO2. Analysis was conducted on ZrB2 ceramics with relative densities greater than 90% using the Nabarro–Herring stress–directed vacancy diffusion model. Temperatures of 1900°C or above and an applied uniaxial pressure of 50 MPa were required to fully densify ZrB2 ceramics by direct current sintering. Ram travel data were collected and used to determine the relative density of the specimens during sintering. Specimens sintered between 1900 and 2100°C achieved relative densities greater than 97%, whereas specimens sintered below 1900°C failed to reach the final stage of sintering. The average grain size ranged from 1.0 to 14.7 μm. The activation energy was calculated from the slope of an Arrhenius plot that used the Kalish equation. The activation energy was 162 ± 34 kJ/mol, which is consistent with the activation energy for dislocation movement in ZrB2. The diffusion coefficients for dislocation motion that controls densification were 5.1 × 10−6 cm2/s at 1900°C and 5.1 × 10−5 cm2/s at 2100°C, as calculated from activation energy and average grain sizes. This study provides evidence that the dominant mechanism for final-stage sintering of ZrB2 ceramics is dislocation motion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An asymptotically compatible approach for Neumann-type boundary condition on nonlocal problems

In this paper we consider 2D nonlocal diffusion models with a finite nonlocal horizon parameter δ characterizing the range of nonlocal interactions, and consider the treatment of Neumann-like boundary conditions that have proven challenging for discretizations of nonlocal models. We propose a new generalization of classical local Neumann conditions by converting the local flux to a correction term in the nonlocal model, which provides an estimate for the nonlocal interactions of each point with points outside the domain. While existing 2D nonlocal flux boundary conditions have been shown to exhibit at most first order convergence to the local counter part as δ → 0, the proposed Neumann-type boundary formulation recovers the local case as O(δ 2 ) in the L∞(Ω) norm, which is optimal considering the O(δ 2 ) convergence of the nonlocal equation to its local limit away from the boundary. We analyze the application of this new boundary treatment to the nonlocal diffusion problem, and present conditions under which the solution of the nonlocal boundary value problem converges to the solution of the corresponding local Neumann problem as the horizon is reduced. To demonstrate the applicability of this nonlocal flux boundary condition to more complicated scenarios, we extend the approach to less regular domains, numerically verifying that we preserve second-order convergence for non-convex domains with corners. Finally, based on the new formulation for nonlocal boundary condition, we develop an asymptotically compatible meshfree discretization, obtaining a solution to the nonlocal diffusion equation with mixed boundary conditions that converges with O(δ 2 ) convergence.

97 MATHEMATICS AND COMPUTING↗