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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Invited Review Article: Physics and Monte Carlo techniques as relevant to cryogenic, phonon, and ionization readout of Cryogenic Dark Matter Search radiation detectors

This review discusses detector physics and Monte Carlo techniques for cryogenic, radiation detectors that utilize combined phonon and ionization readout. A general review of cryogenic phonon and charge transport is provided along with specific details of the Cryogenic Dark Matter Search detector instrumentation. In particular, this review covers quasidiffusive phonon transport, which includes phonon focusing, anharmonic decay, and isotope scattering. The interaction of phonons in the detector surface is discussed along with the downconversion of phonons in superconducting films. The charge transport physics include a mass tensor which results from the crystal band structure and is modeled with a Herring-Vogt transformation. Charge scattering processes involve the creation of Neganov-Luke phonons. Transition-edge-sensor (TES) simulations include a full electric circuit description and all thermal processes including Joule heating, cooling to the substrate, and thermal diffusion within the TES, the latter of which is necessary to model normal-superconducting phase separation. Relevant numerical constants are provided for these physical processes in germanium, silicon, aluminum, and tungsten. Random number sampling methods including inverse cumulative distribution function (CDF) and rejection techniques are reviewed. To improve the efficiency of charge transport modeling, an additional second order inverse CDF method is developed here along with an efficient barycentric coordinate sampling method of electric fields. Results are provided in a manner that is convenient for use in Monte Carlo and references are provided for validation of these models.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Dynamic and static corrosion of chromium-alumina refractory in simulated nuclear waste glass

Monofrax® K-3, a chromium–alumina refractory, is widely used in nuclear waste glass melters due to its high durability. However, aggressive vitrification conditions still lead to corrosion that limits melter lifespan. Here, this study investigates two key corrosion modes, subsurface and melt-line corrosion, under static and dynamic conditions, using a custom setup enabling precise control of melt velocity and temperature. Experimental results, interpreted using diffusion-limited dissolution models, show that (i) subsurface corrosion increases by approximately 10% per mm/s increase in melt velocity, while melt-line corrosion remains virtually unaffected, (ii) corrosion rate dependence on temperature is inversely proportional to melt viscosity, and (iii) glass composition affects both corrosion modes similarly, based on Cr 2 O 3 , Al 2 O 3 , and alkali contents. The experimental data also allowed the determination of diffusion coefficients of major dissolving species, which were found to be consistent between the melt-line and subsurface corrosion models, indicating their suitability for future CFD studies.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗
DOE OSTI2021

Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory

Penta-twinned metal nanowires are finding widespread application in existing and emerging technologies. However, little is known about their growth mechanisms. Here, we probe the origins of chloride- and alkylamine-mediated, solution-phase growth of penta-twinned Cu nanowires from first principles using multi-scale theory. Using quantum density functional theory (DFT) calculations, we characterize the binding and surface diffusion of Cu atoms on chlorine-covered Cu(100) and Cu(111) surfaces. We find stronger binding and slower diffusion of Cu atoms on chlorinated Cu(111) than on chlorinated Cu(100) – a reversal of the trend for bare Cu surfaces. We also probe inter-facet diffusion and find this proceeds faster from Cu(100) to Cu(111) than the reverse. Using the DFT rates for hopping between individual sites at Ångstrom scales, we calculate coarse-grained, inter-facet rates for nanowires of various lengths – up to hundreds of μm – and diameters in the 10-nm range. We predict nanowires with aspect ratios around 100 based on surface diffusion, alone. We also account for the influence of a self-assembled alkylamine layer that covers most of the {100} facets, but is absent or thin and disordered on the {111} facets and in an “end zone” near the {100}-{111} boundary. With an end zone, we predict a wide range of nanowire aspect ratios in the experimental ranges. Our work reveals the mechanisms by which a halide – chloride – promotes the growth of high-aspect-ratio nanowires.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Oxygen transport in the internal xenon plasma of a dispenser hollow cathode

Reactive gases such as oxygen and water vapor modify the surface morphology of BaO dispenser cathodes and degrade the electron emission properties. For vacuum cathodes operating at fixed temperature, the emission current drops rapidly when oxygen adsorbs on top of the low work function surface. Previous experiments have shown that plasma cathodes are more resistant to oxygen poisoning and can operate with O{sub 2} partial pressures one to two orders of magnitude higher than vacuum cathodes before the onset of poisoning occurs. Plasma cathodes used for electric thrusters are typically operated with xenon; however, gas phase barium, oxygen, and tungsten species may be found in small concentrations. The densities of these minor species are small compared with the plasma density, and thus, their presence in the discharge does not significantly alter the xenon plasma parameters. It is important, however, to consider the transport of these minor species as they may deposit on the emitter surface and affect the electron emission properties. In this work, we present the results of a material transport model used to predict oxygen fluxes to the cathode surface by solving the species conservation equations in a cathode with a 2.25 mm diameter orifice operated at a discharge current of 15 A, a Xe flow rate of 3.7 sccm, and 100 ppm of O{sub 2}. The dominant ionization process for O{sub 2} is resonant charge exchange with xenon ions. Ba is effectively recycled in the plasma; however, BaO and O{sub 2} are not. The model shows that the oxygen flux to the surface is not diffusion-limited; therefore, the high resistance to oxygen poisoning observed in plasma cathodes likely results from surface processes not considered here.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Investigation of the interaction between competing types of nondiffusive transport in drift wave turbulence

Radial transport in turbulence dominated tokamak plasmas has been observed to deviate from classical diffusion in certain regimes relevant for magnetic confinement fusion. These situations at least include near-marginal turbulence, where radial transport becomes superdiffusive and mediated by elongated radial structures (or avalanches) and transport across radially sheared poloidal flows, where radial subdiffusion often ensues. In this paper, the interaction between very different physical ingredients responsible for these two types of nondiffusive dynamics (namely, turbulent profile relaxation close to a local threshold and the interaction with radially sheared zonal flows) is studied in detail in the context of a simple two-dimensional electrostatic plasma fluid turbulence model based on the dissipative trapped electron mode. It is shown that, depending on the relative relevance of each of these ingredients, which can be tuned in various ways, a variety of non-diffusive radial transport behaviors can be found in the system. The results also illustrate the fact that the classical diffusion paradigm is often insufficient to describe turbulent transport in systems with self-generated flows and turbulent profile relaxations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Nonlinear ELM simulations based on a nonideal peeling–ballooning model using the BOUT++ code

A minimum set of equations based on the peeling–ballooning (P–B) model with nonideal physics effects (diamagnetic drift, E × B drift, resistivity and anomalous electron viscosity) is found to simulate pedestal collapse when using the BOUT++ simulation code, developed in part from the original fluid edge code BOUT. Linear simulations of P–B modes find good agreement in growth rate and mode structure with ELITE calculations. The influence of the E × B drift, diamagnetic drift, resistivity, anomalous electron viscosity, ion viscosity and parallel thermal diffusivity on P–B modes is being studied; we find that (1) the diamagnetic drift and E × B drift stabilize the P–B mode in a manner consistent with theoretical expectations; (2) resistivity destabilizes the P–B mode, leading to resistive P–B mode; (3) anomalous electron and parallel ion viscosities destabilize the P–B mode, leading to a viscous P–B mode; (4) perpendicular ion viscosity and parallel thermal diffusivity stabilize the P–B mode. With addition of the anomalous electron viscosity under the assumption that the anomalous kinematic electron viscosity is comparable to the anomalous electron perpendicular thermal diffusivity, or the Prandtl number is close to unity, it is found from nonlinear simulations using a realistic high Lundquist number that the pedestal collapse is limited to the edge region and the ELM size is about 5–10% of the pedestal stored energy. Furthermore, this is consistent with many observations of large ELMs. The estimated island size is consistent with the size of fast pedestal pressure collapse. In the stable α-zones of ideal P–B modes, nonlinear simulations of viscous ballooning modes or current-diffusive ballooning mode (CDBM) for ITER H-mode scenarios are presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Laboratory Study of Hall Reconnection in Partially Ionized Plasmas

The effects of partial ionization ($n_i/n_n \lesssim $1%) on magnetic reconnection in the Hall regime have been studied systematically in the Magnetic Reconnection Experiment (MRX). It is shown that, when neutrals are added the Hall quadrupole field pattern and thus electron flow is unchanged while the ion outflow speed is reduced due to ion-neutral drag. However, in contrast to theoretical predictions, the ion diffusion layer width does not change appreciably. Therefore, the total ion outflow flux and the normalized reconnection rate are reduced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Reduced Quasilinear Models for Energetic Particles Interaction with Alfvenic Eigenmodes

The Line Broadened Quasilinear (LBQ) and the 1.5D reduced models are able to predict the effect of Alfvenic eigenmodes' interaction with energetic particles in burning plasmas. This interaction can result in energetic-particle losses that can damage the first wall, deteriorate the plasma performance, and even prevent ignition. The 1.5D model assumes a broad spectrum of overlapping modes and, based on analytic expressions for the growth and damping rates, calculates the pressure profiles that the energetic particles relax to upon interacting with the modes. 1.5D is validated with DIII-D experiments and predicted neutron losses consistent with observation. The model is employed to predict alpha-particle fusion-product losses in a large-scale operational parameter-space for burning plasmas. \par The LBQ model captures the interaction both in the regime of isolated modes as well as in the conventional regime of overlapping modes. Rules were established that allow quasilinear equations to replicate the expected steady-state saturation levels of isolated modes. The fitting formula is improved and the model is benchmarked with a Vlasov code, BOT. The saturation levels are accurately predicted and the mode evolution is well-replicated in the case of steady-state evolution where the collisions are high enough that coherent structures do not form. When the collisionality is low, oscillatory behavior can occur. LBQ can also exhibit non-steady behavior, but the onset of oscillations occurs for much higher collisional rates in BOT than in LBQ. For certain parameters of low collisionality, hole-clump creation and frequency chirping can occur which are not captured by the LBQ model. Also, there are cases of non-steady evolution without chirping which is possible for LBQ to study. However the results are inconclusive since the periods and amplitudes of the oscillations in the mode evolution are not well-replicated. If multiple modes exist, they can grow to the point of overlap which results in two-dimensional diffusion with cross terms. A diffusion scheme is proposed and validated to resolve this dynamics in (P,E) phase-space.

burning plasmas↗
DOE OSTI2025

Ultra-selective CANAL Polymers for Hydrogen-based Membrane Separations after Long-Term Aging

Hydrogen is a critically important molecule in the chemicals and energy industries, driving the need for efficient purification technologies such as membrane-based separations. However, polymer membranes often suffer from physical aging, leading to decreased gas permeability over time. This study leverages the unique aging behavior of contorted microporous polymers, synthesized via catalytic arene-norbornene annulation (CANAL) polymerization, to enhance molecular sieving for H 2 separations. While prior studies demonstrated a 1000% increase in H 2 /CH 4 selectivity with minimal permeability loss over 150 days, we extend this investigation to hyperaged (∼1 year) CANAL polymers and evaluate their performance under various conditions of industrial relevance. We report a remarkable 6100% increase in H 2 /CH 4 selectivity and a 2400% improvement in H 2 /N 2 selectivity, with only a 55% decline in H 2 permeability. These membranes exhibit excellent long-term stability in binary and ternary gas mixtures and at elevated temperatures. Additionally, extended aging enhances H 2 /CO 2 selectivity beyond the 2008 upper bound due to improved size-sieving. High-temperature permeation experiments and grand canonical Monte Carlo simulations reveal that H 2 permeability increases from 570 to 3500 barrer as the temperature rises from 35 °C to 190 °C, while H 2 /CO 2 selectivity declines from 14 to 3 due to the higher diffusion activation energy of CO 2 . Despite this tradeoff, hyperaged CANAL membranes maintain performance beyond the 200 °C upper bound, having selectivity–permeability performance comparable to many state-of-the-art membranes for H 2 /CO 2 separations. As a result, this study highlights the robustness and industrial viability of ultra-selective CANAL polymers for hydrogen purification, contributing to advancements in clean energy and sustainable separation technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

From Micro-environments to Macroscopic Effects: How the Alkaline Hydrogen Evolution Reaction Drives Cu Cathodic Corrosion

Cathodic corrosion of copper (Cu) has posed a significant challenge for over a century, impeding various technological progresses such as electrochemical conversion of CO 2 (eCO 2 RR) into fuels and other value-added carbon products. Here, in this study, employing a combined Density Functional Theory (DFT) and kinetic Monte Carlo (kMC) simulation approach, we delve into the atomistic level mechanism driving this phenomenon in Cu. Our hypothesis posits the pivotal role of alkaline hydrogen evolution reaction (HER) in facilitating cathodic corrosion in Cu. We rigorously develop a pH-dependent hydroxide (OH) adsorption mechanism and calculate the equilibrium OH coverage (𝜃 OH ) at varying pH levels, the thermodynamic stability of subsurface oxygen (O sub ), as well as the Cu-vacancy mediated diffusion of subsurface oxygens (O sub ). Through comprehensive analysis, we establish correlation among various microenvironments, including oxygen diffusion in subsurface layers, pH-dependent OH adsorption, and Cu dissolution into the electrolyte as (Cu-OH) complexes. Furthermore, our investigation explores the correlation between surface coordination environment of active sites and cathodic corrosion of Cu. Finally, by integrating DFT-derived thermodynamic data into a kMC model, we successfully predict the formation of experimentally observed corrosion pits on Cu-surfaces. This combined approach not only advances our fundamental understanding of Cu cathodic corrosion but also offers insights crucial for developing effective corrosion mitigation strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Microstructure of warm rolling and pearlitic transformation of ultrafine-grained GCr15 steel

Pearlitic transformation mechanisms have been investigated in ultra-fine grained GCr15 steel. The ultrafine-grained steel, whose grain size was less than 1 μm, was prepared by thermo-mechanical treatment at 873 K and then annealing at 923 K for 2 h. Pearlitic transformation was conducted by reheating the ultra-fine grained samples at 1073 K and 1123 K for different periods of time and then cooling in air. Scanning electron microscope observation shows that normal lamellar pearlite, instead of granular cementite and ferrite, cannot be formed when the grain size is approximately less than 4(± 0.6) μm, which yields a critical grain size for normal lamellar pearlitic transformations in this chromium alloyed steel. The result confirms that grain size has a great influence on pearlitic transformation by increasing the diffusion rate of carbon atoms in the ultra-fine grained steel, and the addition of chromium element doesn't change this pearlitic phase transformation rule. Meanwhile, the grain growth rate is reduced by chromium alloying, which is beneficial to form fine grains during austenitizing, thus it facilitating pearlitic transformation by divorced eutectoid transformation. Moreover, chromium element can form a relatively high gradient in the frontier of the undissolved carbide, which promotes carbide formation in the frontier of the undissolved carbide, i.e., chromium promotes divorced eutectoid transformation. - Highlights: • Ultrafine-grained GCr15 steel was obtained by warm rolling and annealing technology. • Reduction of grain size makes pearlite morphology from lamellar to granular. • Adding Cr does not change normal pearlitic phase transformation rule in UFG steel. • Cr carbide resists grain growth and facilitates pearlitic transformation by DET.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases

In this review, we describe recent efforts to systematically study nano-structured metal organic frameworks (MOFs), also known as metal organic heat carriers, with particular emphasis on their application in heating and cooling processes. We used both molecular dynamics and grand canonical Monte Carlo simulation techniques to gain a molecular-level understanding of the adsorption mechanism of gases in these porous materials. We investigated the uptake of various gases such as refrigerants R12 and R143a. We also evaluated the effects of temperature and pressure on the uptake mechanism. Our computed results compared reasonably well with available measurements from experiments, thus validating our potential models and approaches. In addition, we investigated the structural, diffusive and adsorption properties of different hydrocarbons in Ni-2(dhtp). Finally, to elucidate the mechanism of nanoparticle dispersion in condensed phases, we studied the interactions among nanoparticles in various liquids, such as n-hexane, water and methanol.

Annapureddy, HVR↗
DOE OSTI2025

High‐Asymmetry Metasurface: A New Solution for Terahertz Resonance via Active Learning‐Augmented Diffusion Model

Terahertz (THz) metamaterials with high‐figure‐of‐merit (high‐FoM) performance resonance are essential for advancing sensors, detectors, and imagers. Conventional designs focus on symmetric or low‐asymmetry geometric structures, leaving high‐asymmetry designs largely unexplored due to the inefficiency of trial‐and‐error‐based rational design. Recent deep learning techniques offer automation and acceleration but are constrained by the need for large datasets inherent to their data‐driven nature. Here, a novel prior knowledge‐guided generative model augmented by a physics‐constrained active learning mechanism to design high‐asymmetry metamaterials. An advanced diffusion model learns features from a small set of classical structures with high‐FoM THz resonance and generates new high‐asymmetry structures. To mitigate the limited number of classical structures, the generated high‐asymmetry structures are actively selected and integrated into the initial training dataset based on their physical characteristics. Experimental results demonstrate the superior resonance performance of the generated high‐asymmetry metamaterials over classical designs, exhibiting improvements exceeding 30% in key resonance metrics. Remarkably, this performance is attained using only 68 classical structures as the initial training dataset, significantly reducing the data requirements for deep learning‐based metamaterial design. The proposed scheme for generating high‐asymmetry structures provides a new effective and efficient solution for high‐FoM resonance, expanding applications in high‐sensitivity THz metadevices.

diffusion model↗
DOE OSTI2013

Pixel detectors in double beta decay experiments, a new approach for background reduction

Double beta decay (ββ) experiments are challenging frontiers in contemporary physics. These experiments have the potential to investigate more about neutrinos (eg. nature and mass). The main challenge for these experiments is the reduction of background. The group at IEAP, CTU in Prague is investigating a new approach using pixel detectors Timepix. Pixel detector offer background reduction capabilities with its ability to identify the particle interaction (from the 2D signature it generates). However, use of pixel detectors has some challenges such as the presence of readout electronics near the sensing medium and heat dissipation. Different aspects of pixel setup (identification of radio-impurities, selection of radio-pure materials) and proposed experimental setup are presented. Also, results of preliminary background measurements (performed on the surface and in the underground laboratories) using the prototype setups are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Developing a predictive model for the chemical composition of soot nanoparticles

In order to provide the scientific foundation to enable technology breakthroughs in transportation fuel, it is important to develop a combustion modeling capability to optimize the operation and design of evolving fuels in advanced engines for transportation applications. The goal of this proposal is to develop a validated predictive model to describe the chemical composition of soot nanoparticles in premixed and diffusion flames. Atomistic studies in conjunction with state-of-the-art experiments are the distinguishing characteristics of this unique interdisciplinary effort. The modeling effort has been conducted at the University of Michigan by Prof. A. Violi. The experimental work has entailed a series of studies using different techniques to analyze gas-phase soot precursor chemistry and soot particle production in premixed and diffusion flames. Measurements have provided spatial distributions of polycyclic aromatic hydrocarbons and other gas-phase species and size and composition of incipient soot nanoparticles for comparison with model results. The experimental team includes Dr. N. Hansen and H. Michelsen at Sandia National Labs' Combustion Research Facility, and Dr. K. Wilson as collaborator at Lawrence Berkeley National Lab's Advanced Light Source. Our results show that the chemical and physical properties of nanoparticles affect the coagulation behavior in soot formation, and our results on an experimentally validated, predictive model for the chemical composition of soot nanoparticles will not only enhance our understanding of soot formation since but will also allow the prediction of particle size distributions under combustion conditions. These results provide a novel description of soot formation based on physical and chemical properties of the particles for use in the next generation of soot models and an enhanced capability for facilitating the design of alternative fuels and the engines they will power.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Tuning the Adsorption Properties of Metal–Organic Frameworks through Coadsorbed Ammonia

In this study, we report a novel strategy to increase the gas adsorption selectivity of metal organic framework materials by coadsorbing another molecular species. Specifically, we find that addition of tightly bound NH 3 molecules in the well-known metal–organic framework MOF-74 dramatically alters its adsorption behavior of C 2 H 2 and C 2 H 4 . Combining in situ infrared spectroscopy and ab initio calculations, we find that—as a result of coadsorbed NH 3 molecules attaching to the open metal sites—C 2 H 2 binds more strongly and diffuses much faster than C 2 H 4 , occupying the available space adjacent to metal-bound NH 3 molecules. Most remarkably, C 2 H 4 is now almost completely excluded from entering the MOF once C 2 H 2 has been loaded. This finding dispels the widespread belief that strongly coadsorbed species in nanoporous materials always undermine their performance in adsorbing or separating weakly bound target molecules. Furthermore, it suggests a new route to tune the adsorption behavior of MOF materials through harnessing the interactions among coadsorbed guests.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗