Search NASA⌕ Search

SEARCH · Search NASA

Results for “Diffusion process”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Densification of the entropy stabilized oxide (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O

The first entropy-stabilized oxide, (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O, was reported in 2015. Initial studies synthesized this material using solid state processing and were limited to densities < 80%. Here, we report a straightforward solid state route to sinter samples to densities up to 98% of the theoretical by identifying the role of oxygen and promoting the resulting mechanisms in densification. Previous works have studied effects of cation stoichiometry on the entropy-driven reaction to form a single phase, but few have explored the associated effects of anion stoichiometry and/or redox chemistry on both phase stability and densification. We demonstrate here that tuning heating rate and pO 2 during heating of initially-homogeneous calcined powders can enhance densifying diffusion processes and enable reliable sintering of dense (Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )O samples.

MATERIALS SCIENCE↗
DOE OSTI2014

A helium-carbon correlation on the extreme horizontal branch in ω Centauri

Taking advantage of a recent FORS2/VLT spectroscopic sample of extreme horizontal branch (EHB) stars in ω Cen, we isolate 38 spectra well suited for detailed atmospheric studies and determine their fundamental parameters (T {sub eff}, log g, and log N(He)/N(H)) using NLTE, metal line-blanketed models. We find that our targets can be divided into three groups: 6 stars are hot (T {sub eff} ≳ 45,000 K) H-rich subdwarf O stars, 7 stars are typical H-rich sdB stars (T {sub eff} ≲ 35,000 K), and the remaining 25 targets at intermediate effective temperatures are He-rich (log N(He)/N(H) ≳ –1.0) subdwarfs. Surprisingly, and quite interestingly, these He-rich hot subdwarfs in ω Cen cluster in a narrow temperature range (∼35,000 K to ∼40,000 K). We additionally measure the atmospheric carbon abundance and find a most interesting positive correlation between the carbon and helium atmospheric abundances. This correlation certainly bears the signature of diffusion processes—most likely gravitational settling impeded by stellar winds or internal turbulence—but also constrains possible formation scenarios proposed for EHB stars in ω Cen. For the He-rich objects in particular, the clear link between helium and carbon enhancement points toward a late hot flasher evolutionary history.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein

The dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties of solvation water of ice around its two crystallographic planes: basal and prism. Three main conclusions are inferred from our investigations. The first one is that the solvation shell of CfAFP does not seem to be particularly far-ranged, at least not beyond what is usually observed for proteins that do not interact with ice. Therefore, it does not appear to us that the antifreeze activity is enhanced by a long-ranged retardation of water mobility. Also the correlation between the collective mobility of water and the collective mobility of protein atoms highly resembles the one measured for the protein that does not interact with ice. Our second conclusion is that the dynamical properties of solvation water of CfAFP are non-uniform. The dynamics of solvation water of ice-binding plane is, in some respects, different from the dynamics of solvation water of the two remaining planes. The feature that distinguishes the dynamics of solvation water of the three planes is the activation energy of diffusion process. The third conclusion is that—from the three analyzed solvation shells of CfAFP—the dynamical properties of solvation water of the ice-binding plane resemble the most the properties of solvation water of ice; note, however, that these properties still clearly differ from the dynamic properties of solvation water of ice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

3D numerical investigation of a free-burning argon arc with metal electrodes using a novel sheath coupling procedure

In this study, a novel coupling procedure describing the complicated plasma-electrode interaction process has been developed and applied into the 3D finite volume simulation of a direct current tungsten inert gas (TIG) welding system. This is achieved by making the space charge layer (sheath) incorporated into the computation domain and interact with both bulk plasma and cathode through the effective electrical conductivity. Both chemical and thermal nonequilibrium phenomena as well as the self-induced magnetic fields have been taken into consideration by the model to ensure a realistic numerical description of a non-thermal arc. The applicability of this coupling procedure is further improved by calculating the real electric potential, which is capable of accounting for the effects of the complicated drift and diffusion processes. Numerical results of both 100 and 200A discharge currents are presented, field reversal is obtained at near-anode regions in both cases, which is followed by the negative anode sheath potential drop. The region of the strongest electron overpopulation appears at the intersection of plasma fringes and electrode surface. Finally, numerical results of plasma temperature and voltage show good agreement with experimental measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

A Carbon Nanostructure for a Thermoelectric Generator

We demonstrate that it is technologically possible to obtain graphite-like films which can be used for the creation of a thermoelectric generator. The proposed technology ensures uniformity and rather small thickness of these films and allows them to be formed on a diamond-like film substrate with deposited contacts at acceptable interface. Measurements show that the electron-phonon drag effect in this system ensures thermo-emf values about 100 times as large as those provided by the diffusion process. Arrangement of the graphite-like material on a diamond-like film substrate also favors increase in the thermo-emf, which is a manifestation of the electron–ballistic phonon drag. It is established that conditions necessary for the creation of a thermoelectric generator can be achieved based on the proposed carbon nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Vertical Structure of Radiation-pressure-dominated Thin Disks: Link between Vertical Advection and Convective Stability

In the classic picture of standard thin accretion disks, viscous heating is balanced by radiative cooling through the diffusion process, and the radiation-pressure-dominated inner disk suffers convective instability. However, recent simulations have shown that, owing to the magnetic buoyancy, the vertical advection process can significantly contribute to energy transport. In addition, in comparing the simulation results with the local convective stability criterion, no convective instability has been found. In this work, following on from simulations, we revisit the vertical structure of radiation-pressure-dominated thin disks and include the vertical advection process. Our study indicates a link between the additional energy transport and the convectively stable property. Thus, the vertical advection not only significantly contributes to the energy transport, but it also plays an important role in making the disk convectively stable. Our analyses may help to explain the discrepancy between classic theory and simulations on standard thin disks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Controlled patterning of crystalline domains by frontal polymerization

Materials with hierarchical architectures that combine soft and hard material domains with coalesced interfaces possess superior properties compared with their homogeneous counterparts. These architectures in synthetic materials have been achieved through deterministic manufacturing strategies such as 3D printing, which require an a priori design and active intervention throughout the process to achieve architectures spanning multiple length scales. Here we harness frontal polymerization spin mode dynamics to autonomously fabricate patterned crystalline domains in poly(cyclooctadiene) with multiscale organization. This rapid, dissipative processing method leads to the formation of amorphous and semi-crystalline domains emerging from the internal interfaces generated between the solid polymer and the propagating cure front. The size, spacing and arrangement of the domains are controlled by the interplay between the reaction kinetics, thermochemistry and boundary conditions. Small perturbations in the fabrication conditions reproducibly lead to remarkable changes in the patterned microstructure and the resulting strength, elastic modulus and toughness of the polymer. Furthermore, this ability to control mechanical properties and performance solely through the initial conditions and the mode of front propagation represents a marked advancement in the design and manufacturing of advanced multiscale materials. Drawing inspiration from biological systems in which structural complexity develops through dissipative reaction–diffusion processes, this study explores a transformative synthetic manufacturing strategy aimed at harnessing the principles underpinning morphogenic growth, unlocking new avenues for advanced materials design and fabrication. Synthetic coupled reaction-transport processes offer a versatile yet relatively underexplored method to manipulate the spatial attributes of synthetic materials10. Here we introduce an innovative manufacturing approach based on frontal ring-opening metathesis polymerization (FROMP) that draws parallels with morphogenic growth and development, enabling the formation of patterned microstructures within polymeric materials.

36 MATERIALS SCIENCE↗
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

Formation of field-induced breakdown precursors on metallic electrode surfaces

Understanding the underlying factors responsible for higher-than-anticipated local field enhancements required to trigger vacuum breakdown on pristine metal surfaces is crucial for the development of devices capable of withstanding intense operational fields. In this study, we investigate the behavior of nominally flat copper electrode surfaces exposed to electric fields of hundreds of MV/m. Our novel approach considers curvature-driven diffusion processes to elucidate the formation of sharp breakdown precursors. To do so, we develop a mesoscale finite element model that accounts for driving forces arising from both electrostatic and surface-tension-induced contributions to the free energy. Our findings reveal a dual influence: surface tension tends to mitigate local curvature, while the electric field drives mass transport toward regions of high local field density. This phenomenon can trigger the growth of sharper protrusions, ultimately leading to a rapid enhancement of local fields and, consequently, to a runaway growth instability. We delineate supercritical and subcritical regimes across a range of initial surface roughness. Our numerical results are in qualitative agreement with experimentally reported data, indicating the potential practical relevance of field-driven diffusion in the formation of breakdown precursors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

On the Spectral Evolution of Hot White Dwarf Stars. II. Time-dependent Simulations of Element Transport in Evolving White Dwarfs with STELUM

White dwarf stars are subject to various element transport mechanisms that can cause their surface composition to change radically as they cool, a phenomenon known as spectral evolution. In this paper, we undertake a comprehensive theoretical investigation of the spectral evolution of white dwarfs. First, we introduce STELUM, a new implementation of the stellar evolutionary code developed at the Université de Montréal. We provide a thorough description of the physical content and numerical techniques of the code, covering the treatment of both stellar evolution and chemical transport. Then, we present two state-of-the-art numerical simulations of element transport in evolving white dwarfs. Atomic diffusion, convective mixing, and mass loss are considered simultaneously as time-dependent diffusive processes and are fully coupled to the cooling. We first model the PG 1159-DO-DB-DQ evolutionary channel: a helium-, carbon-, and oxygen-rich PG 1159 star transforms into a pure-helium DB white dwarf due to gravitational settling and then into a helium-dominated, carbon-polluted DQ white dwarf through convective dredge-up. We also compute for the first time the full DO-DA-DC evolutionary channel: a helium-rich DO white dwarf harboring residual hydrogen becomes a pure-hydrogen DA star through the float-up process and then a helium-dominated, hydrogen-bearing DC star due to convective mixing. We demonstrate that our results are in excellent agreement with available empirical constraints. In particular, our DO-DA-DC simulation perfectly reproduces the lower branch of the bifurcation observed in the Gaia color–magnitude diagram, which can therefore be interpreted as a signature of spectral evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Production of warm ions in electron beam generated E × B plasma

Several recent experiments have demonstrated low-damage processing of 2D materials, such as graphene and single crystal diamond, using electron beam (e-beam) generated plasmas with applied crossed electric and magnetic (E × B) fields. Here, the low damage of these sensitive materials is commonly attributed to the low energy of ions incident to the substrate surface and the ion confinement in E x B fields. In this work, measurements of atom and ion velocity distribution functions in an e-beam E × B plasma at sub-mTorr argon pressures using a laser-induced fluorescence diagnostic revealed the presence of a warm population of ions with temperatures of ~ 1 eV that are sufficient to destroy the ion confinement in E × B fields and drive the ion flux by cross field diffusion in the direction opposite to the applied electric field, toward the plasma-bounded walls or substrate. Thus, it is this nearly ambipolar diffusion process that is responsible for the flux of charged particles impinging on the wall/substrate surface.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

High-Level Synthesis of Irregular Applications: A Case Study on Influence Maximization

The Influence Maximization problem is the problem of identifying a small cohort of actors from a broader population that, when initially activated in a diffusion process, are expected to result in a large number of activations in the population. While the problem is known to be NP-hard, several approximation algorithms have been devised by leveraging its submodular structure. While these algorithms are theoretically efficient, they are computationally very expensive in practice. This work advances the current state-of-the-art parallelization scheme for the IMM algorithm by devising the adoption of custom hardware accelerators implemented on FPGAs by leveraging High Level Synthesis from OpenCL. We study the performance of our proposed approach by exploring optimizations tailored at improving the parallel efficiency of the accelerators and highlight their effects and limitations in accelerating complex graph analytic applications. Our experimental evaluation shows that FPGA acceleration can improve the performance of the LT diffusion model up to 1.72x for the entire application and up to 2.90x for its most important kernel with respect to a CPU only parallel execution. The FPGA acceleration of the LT model shows also a 1.54x reduction in energy consumption when compared to a parallel CPU only run.

Neff, Reece W.↗
DOE OSTI2020

Pressure-induced phase transition in barium hydride studied with neutron scattering

Barium hydride can undergo a structural phase transition from an orthorhombic phase to a hexagonal phase induced by high temperature or high pressure. This transition causes an immediate increase in the hydrogen diffusion rates by over an order of magnitude, and therefore, understanding the origin and details of such transition is of great interest not only for fundamental reasons but also for improving materials for future applications. In this work, the pressure evolution of the crystal structure was characterized using neutron powder diffraction up to a maximum pressure of 11.3 GPa. The pressure dependence of the unit cell volumes, lattice parameters, atomic sites, and compressibilities were determined for both phases. A structural phase transition occurred over a wide pressure range of P = 1.3 GPa–4.9 GPa. The transition to the higher density hexagonal phase reduced the volume per formula unit of BaD 2 by 13.6%, hence increasing the volumetric storage density. In addition, we investigated the hydrogen diffusion process using high pressure quasi-elastic neutron scattering up to 7.1 GPa. Our results show that the hydrogen mobility increases with pressure in the hexagonal phase. This work sheds light on the structural and dynamical aspects of barium hydride caused by the application of high pressure. Finally, the results may aid in the development of advanced metal hydride systems with increased hydrogen dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Three ancient halo subgiants: precise parallaxes, compositions, ages, and implications for globular clusters , ,

The most accurate ages for the oldest stars are those obtained for nearby halo subgiants because they depend almost entirely on just the measured parallaxes and absolute oxygen abundances. In this study, we have used the Fine Guidance Sensors on the Hubble Space Telescope to determine trigonometric parallaxes, with precisions of 2.1% or better, for the Population II subgiants HD 84937, HD 132475, and HD 140283. High quality spectra have been used to derive their surface abundances of O, Fe, Mg, Si, and Ca, which are assumed to be 0.1-0.15 dex less than their initial abundances due to the effects of diffusion. Comparisons of isochrones with the three subgiants on the (log T {sub eff}, M{sub V} ) diagram yielded ages of 12.08 ± 0.14, 12.56 ± 0.46, and 14.27 ± 0.38 Gyr for HD 84937, HD 132475, and HD 140283, in turn, where each error bar includes only the parallax uncertainty. The total uncertainty is estimated to be ∼ ± 0.8 Gyr (larger in the case of the near-turnoff star HD 84937). Although the age of HD 140283 is greater than the age of the universe as inferred from the cosmic microwave background by ∼0.4-0.5 Gyr, this discrepancy is at a level of <1σ. Nevertheless, the first Population II stars apparently formed very soon after the Big Bang. (Stellar models that neglect diffusive processes seem to be ruled out as they would predict that HD 140283 is ∼1.5 Gyr older than the universe.) The field halo subgiants appear to be older than globular clusters of similar metallicities: if distances close to those implied by the RR Lyrae standard candle are assumed, M 92 and M 5 are younger than HD 140283 and HD 132475 by ∼1.5 and ∼1.0 Gyr, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Phonons, Diffusons, and the Boson Peak in Two-Dimensional Lattices with Random Bonds

Within the model of stable random matrices possessing translational invariance, a two-dimensional (on a square lattice) disordered oscillatory system with random strongly fluctuating bonds is considered. By a numerical analysis of the dynamic structure factor S(q, ω), it is shown that vibrations with frequencies below the Ioffe-Regel frequency ω{sub IR} are ordinary phonons with a linear dispersion law ω(q) ∝ q and a reciprocal lifetime δ~ q{sup 3}. Vibrations with frequencies above ω{sub IR}, although being delocalized, cannot be described by plane waves with a definite dispersion law ω(q). They are characterized by a diffusion structure factor with a reciprocal lifetime δ ~ q{sup 2}, which is typical of a diffusion process. In the literature, they are often referred to as diffusons. It is shown that, as in the three-dimensional model, the boson peak at the frequency ωb in the reduced density of vibrational states g(ω)/ω is on the order of the frequency ω{sub IR}. It is located in the transition region between phonons and diffusons and is proportional to the Young’s modulus of the lattice, ω{sub b}≃E.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na 3 ZnGaX 4 (X = S, and Se)

The compounds Na 3 ZnGaX 4 (X = S, Se) are potential solid electrolyte materials in sodium-based batteries, which have certain advantages over oxide materials and have shown significant ionic conductivity at ambient temperature. In this paper, we bring out atomic-level features of the diffusion process in these new materials using the microscopic techniques of inelastic neutron scattering (INS), quasielastic neutron scattering (QENS), and ab initio molecular dynamics (AIMD) simulations. The insights obtained from these techniques are unique and not available from other macroscopic experiments. Neutron scattering experiments have been performed at temperatures from 100 to 700 K. The simulations have been carried out up to 900 K. We have calculated the phonon spectra and the space–time correlation functions and found good agreement with the results of the neutron scattering experiments. The simulations enable detailed analysis of the atomic-site dependent dynamical information. We observe low-energy phonon modes of ~6 meV involving the vibrations of certain Na atoms in the lattice. This reveals that the Na at 32g Wyckoff sites (Na2) has sufficiently shallow potential among the two available crystallographic sites. This shallow potential facilitates diffusion. Furthermore, the specific structural topology of the network of interconnected zig-zag chains of the Na2 atomic sites provides the low-barrier energy pathways for diffusion. A small fraction of vacancy defects appears essential for diffusion. We further observe that the Na2 atoms undergo jump-like diffusion to the vacant next or the 2nd next neighbour sites at ~4 Å. While the QENS experiments reveal the jump-like diffusion and its time scale, detailed analysis of the AIMD simulations shows that the jumps appear mostly along zig-zag chains of the Na2 sites in the tetragonal ab-plane, as well as between the chains along the c-axis. In conclusion, the net diffusion is essentially 3-dimensional, with little anisotropy despite the anisotropy of the tetragonal crystal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Molecular Origins of the Barriers to Proton Transport in Acidic Aqueous Solutions

The self-consistent iterative multistate empirical valence bond (SCI-MS-EVB) method is used to analyze the structure, thermodynamics, and dynamics of hydrochloric acid solutions. The reorientation timescales of irreversible proton transport are elucidated by simulating 0.43 M, 0.85 M, 1.68 M, and 3.26 M HCl solutions at 270 K, 285 K, 300 K, 315 K, and 330 K. The results indicate increased counter-ion pairing with increasing concentration, which manifests itself via a reduced hydronium oxygen–chloride (O*-Cl) structuring in the radial distribution functions. Increasing ionic concentration also reduces the diffusion of the hydrated excess protons, principally by reducing the contribution of the Grotthuss proton hopping (shuttling) mechanism to the overall diffusion process. In agreement with prior experimental findings, a decrease in the activation energy of reorientation timescales was also observed, which is explicitly explained using activated rate theory and an energy-entropy decomposition of the state-averaged radial distribution functions. Furthermore, these results provide atomistic verification of suggestions from recent two-dimensional infrared spectroscopy experiments that chloride anions (as opposed to hydrated excess protons) create entropic barriers to proton transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗