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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Collision and diffusion in microwave breakdown of nitrogen gas in and around microgaps

The microwave induced breakdown of N{sub 2} gas in microgaps was modeled using the collision frequency between electrons and neutral molecules and the effective electric field concept. Low pressure breakdown at the threshold electric field occurs outside the gap, but at high pressures it is found to occur inside the microgap with a large threshold breakdown electric field corresponding to a very large electron oscillation amplitude. Three distinct pressure regimes are apparent in the microgap breakdown: a low pressure multipactor branch, a mid-pressure Paschen branch, both of which occur in the space outside the microgap, and a high pressure diffusion-drift branch, which occurs inside the microgap. The Paschen and diffusion-drift branches are divided by a sharp transition and each separately fits the collision frequency model. There is evidence that considerable electron loss to the microgap faces accompanies the diffusion-drift branch in microgaps.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Calculation of self-diffusion coefficients in iron

On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ε phases) have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature range (500-2500 K) and pressure range (0-100 GPa), compare favorably well with experimental or theoretical ones when the uncertainties are considered.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Meyer-Neldel rule for Cu (I) diffusion in In{sub 2}S{sub 3} layers

The nature of barriers for atomic transport in In{sub 2}S{sub 3} layers has been varied by addition of chlorine. Diffusion of Cu(I) from a removable CuSCN source was used to probe the variation of the barriers. The Meyer-Neldel (compensation) rule was observed with a Meyer-Neldel energy (E{sub MN}) and a proportionality prefactor (D{sub 00}) amounting to 40 meV and 5 × 10{sup −14} cm{sup 2}/s, respectively. D{sub 00} shows that the elementary excitation step is independent of the specific mechanism and nature of the barrier including different densities of Cl in In{sub 2}S{sub 3}. The value of E{sub MN} implies that coupling of the diffusing species to an optical-phonon bath is the source of the multiple excitations supplying the energy to overcome the diffusion barriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Thermodynamic evaluation of mass diffusion in ionic mixtures

The thermodynamic technique of Landau and Lifshitz originally developed for inter-species diffusion in a binary neutral gas mixture is extended to a quasi-neutral plasma with two ion species. It is shown that, while baro- and electro-diffusion coefficients depend on the choice of the thermodynamic system, prediction for the total diffusive mass flux is invariant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Coaxial probe for nuclear magnetic resonance diffusion and relaxation correlation experiments

A coaxial nuclear magnetic resonance (NMR) probe is built to measure diffusion and relaxation properties of liquid samples. In particular, we demonstrate the acquisition of two-dimensional (2D) distribution functions (T{sub 1}-T{sub 2} and diffusion–T{sub 2}), essential for fluids characterization. The compact design holds promise for miniaturization, thus enabling the measurement of molecular diffusion that is inaccessible to conventional micro-NMR setups. Potential applications range from crude oil characterization to biomolecular screening and detections.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Recovering position-dependent diffusion from biased molecular dynamics simulations

All atom molecular dynamics (MD) models provide valuable insight into the dynamics of biophysical systems, but are limited in size or length by the high computational demands. The latter can be reduced by simulating long term diffusive dynamics (also known as Langevin dynamics or Brownian motion) of the most interesting and important user-defined parts of the studied system, termed collective variables (colvars). A few hundred nanosecond-long biased MD trajectory can therefore be extended to millisecond lengths in the colvars subspace at a very small additional computational cost. In this work, we develop a method for determining multidimensional anisotropic position- and timescale-dependent diffusion coefficients (D) by analysing the changes of colvars in an existing MD trajectory. As a test case, we obtained D for dihedral angles of the alanine dipeptide. An open source Mathematica{sup ®} package, capable of determining and visualizing D in one or two dimensions, is available at https://github.com/lbf-ijs/DiffusiveDynamics . Given known free energy and D, the package can also generate diffusive trajectories.

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

Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution

The binary infinite dilute diffusion coefficients, D{sub 12}{sup ∞}, of some alkylbenzenes (Ph-C{sub n}, from Ph-H to Ph-C{sub 12}) from 313 K to 333 K at 15 MPa in supercritical carbon dioxide (scCO{sub 2}) have been studied by molecular dynamics (MD) simulation. The MD values agree well with the experimental ones, which indicate MD simulation technique is a powerful way to predict and obtain diffusion coefficients of solutes in supercritical fluids. Besides, the local structures of Ph-C{sub n}/CO{sub 2} fluids are further investigated by calculating radial distribution functions and coordination numbers. It qualitatively convinces that the first solvation shell of Ph-C{sub n} in scCO{sub 2} is significantly influenced by the structure of Ph-C{sub n} solute. Meanwhile, the mean end-to-end distance, the mean radius of gyration and dihedral angle distribution are calculated to gain an insight into the structural properties of Ph-C{sub n} in scCO{sub 2}. The abnormal trends of radial distribution functions and coordination numbers can be reasonably explained in term of molecular flexibility. Moreover, the computed results of dihedral angle clarify that flexibility of long-chain Ph-C{sub n} is the result of internal rotation of C-C single bond (σ{sub c-c}) in alkyl chain. It is interesting that compared with n-alkane, because of the existence of benzene ring, the flexibility of alkyl chain in Ph-C{sub n} with same carbon atom number is significantly reduced, as a result, the carbon chain dependence of diffusion behaviors for long-chain n-alkane (n ≥ 5) and long-chain Ph-C{sub n} (n ≥ 4) in scCO{sub 2} are different.

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

Debye scale turbulence within the electron diffusion layer during magnetic reconnection

During collisionless, anti-parallel magnetic reconnection, the electron diffusion layer is the region of both fieldline breaking and plasma mixing. Due to the in-plane electrostatic fields associated with collisionless reconnection, the inflowing plasmas are accelerated towards the X-line and form counter-streaming beams within the unmagnetized diffusion layer. This configuration is inherently unstable to in-plane electrostatic streaming instabilities provided that there is sufficient scale separation between the Debye length λ{sub D} and the electron skin depth c/ω{sub pe}. This scale separation has hitherto not been well resolved in kinetic simulations. Using both 2D fully kinetic simulations and a simple linear model, we demonstrate that these in-plane streaming instabilities generate Debye scale turbulence within the electron diffusion layer at electron temperatures relevant to magnetic reconnection both in the magnetosphere and in laboratory experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Low temperature diffusion process using rare earth-Cu eutectic alloys for hot-deformed Nd-Fe-B bulk magnets

The low temperature grain boundary diffusion process using RE{sub 70}Cu{sub 30} (RE = Pr, Nd) eutectic alloy powders was applied to sintered and hot-deformed Nd-Fe-B bulk magnets. Although only marginal coercivity increase was observed in sintered magnets, a substantial enhancement in coercivity was observed when the process was applied to hot-deformed anisotropic bulk magnets. Using Pr{sub 70}Cu{sub 30} eutectic alloy as a diffusion source, the coercivity was enhanced from 1.65 T to 2.56 T. The hot-deformed sample expanded along c-axis direction only after the diffusion process as RE rich intergranular layers parallel to the broad surface of the Nd{sub 2}Fe{sub 14}B are thickened in the c-axis direction.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of elasticity of wall on diffusion in nano channel

Confining walls of nano channel are taken to be elastic to study their effect on the diffusion coefficient of fluid flowing through the channel. The wall is elastic to the extent that it responses to molecular pressure exerted by fluid. The model to study diffusion is based on microscopic considerations. Results obtained for fluid confining to 20 atomic diameter width contrasted with results obtained by considering rigid and smooth wall. The effect of roughness of wall on diffusion can be compensated by the elastic property of wall.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Anomalous diffusion of Ga and As from semi-insulating GaAs substrate into MOCVD grown ZnO films as a function of annealing temperature and its effect on charge compensation

The diffusion behavior of arsenic (As) and gallium (Ga) atoms from semi-insulating GaAs (SI-GaAs) into ZnO films upon post-growth annealing vis-à-vis the resulting charge compensation was investigated with the help of x-ray photoelectron spectroscopy (XPS) and secondary ion mass spectroscopy. The films, annealed at 600 ºC and 700 ºC showed p-type conductivity with a hole concentration of 1.1 × 10{sup 18} cm{sup −3} and 2.8 × 10{sup 19} cm{sup −3} respectively, whereas those annealed at 800 ºC showed n-type conductivity with a carrier concentration of 6.5 × 10{sup 16} cm{sup −3}. It is observed that at lower temperatures, large fraction of As atoms diffused from the SI-GaAs substrates into ZnO and formed acceptor related complex, (As{sub Zn}–2V{sub Zn}), by substituting Zn atoms (As{sub Zn}) and thereby creating two zinc vacancies (V{sub Zn}). Thus as-grown ZnO which was supposed to be n-type due to nonstoichiometric nature showed p-type behavior. On further increasing the annealing temperature to 800 ºC, Ga atoms diffused more than As atoms and substitute Zn atoms thereby forming shallow donor complex, Ga{sub Zn}. Electrons from donor levels then compensate the p-type carriers and the material reverts back to n-type. Thus the conversion of carrier type took place due to charge compensation between the donors and acceptors in ZnO and this compensation is the possible origin of anomalous conduction in wide band gap materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Boron diffusion in nanocrystalline 3C-SiC

The diffusion of boron in nanocrystalline silicon carbide (nc-SiC) films with a grain size of 4–7 nm is studied using a poly-Si boron source. Diffusion is found to be much faster than in monocrystalline SiC as it takes place within the grain boundary (GB) network. Drive-in temperatures of 900–1000°C are suitable for creating shallow boron profiles up to 100 nm deep, while 1100°C is sufficient to flood the 200 nm thick films with boron. From the resulting plateau at 1100 °C a boron segregation coefficient of 28 between nc-SiC and the Si substrate, as well as a GB boron solubility limit of 0.2 nm{sup −2} is determined. GB diffusion in the bulk of the films is Fickian and thermally activated with D{sub GB}(T)=(3.1−5.6)×10{sup 7}exp(−5.03±0.16 eV/k{sub B}T) cm{sup 2}s{sup −1}. The activation energy is interpreted in terms of a trapping mechanism at dangling bonds. Higher boron concentrations are present at the nc-SiC surface and are attributed to immobilized boron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Indium out-diffusion in Al{sub 2}O{sub 3}/InGaAs stacks during anneal at different ambient conditions

Indium out-diffusion during anneal enhances leakage currents in metal/dielectric/InGaAs gate stacks. In this work, we study the influence of ambient conditions during anneal on indium out-diffusion in Al{sub 2}O{sub 3}/InGaAs structures, prior to the gate metal deposition. Using X-ray photoemission spectroscopy and time of flight secondary ions mass spectrometry, we observed much lower indium concentrations in the Al{sub 2}O{sub 3} layer following vacuum and O{sub 2} anneals compared to forming gas or nitrogen anneals. The electrical characteristics of the Ni/Al{sub 2}O{sub 3}/InGaAs gate stack following these pre-metallization anneals as well as after subsequent post metallization anneals are presented. Possible explanations for the role of the annealing ambient conditions on indium out-diffusion are presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient D{sub p⊥} is obtained from the simulation data. The force dependence of D{sub p⊥} is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy W{sub p} for perpendicular motion is also obtained. The diffusion coefficient is found to increase with W{sub p} with a linear trend at higher energies, but an exponential trend at lower energies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Anomalous diffusion of field lines and charged particles in Arnold-Beltrami-Childress force-free magnetic fields

The cosmic magnetic fields in regions of low plasma pressure and large currents, such as in interstellar space and gaseous nebulae, are force-free in the sense that the Lorentz force vanishes. The three-dimensional Arnold-Beltrami-Childress (ABC) field is an example of a force-free, helical magnetic field. In fluid dynamics, ABC flows are steady state solutions of the Euler equation. The ABC magnetic field lines exhibit a complex and varied structure that is a mix of regular and chaotic trajectories in phase space. The characteristic features of field line trajectories are illustrated through the phase space distribution of finite-distance and asymptotic-distance Lyapunov exponents. In regions of chaotic trajectories, an ensemble-averaged variance of the distance between field lines reveals anomalous diffusion—in fact, superdiffusion—of the field lines. The motion of charged particles in the force-free ABC magnetic fields is different from the flow of passive scalars in ABC flows. The particles do not necessarily follow the field lines and display a variety of dynamical behavior depending on their energy, and their initial pitch-angle. There is an overlap, in space, of the regions in which the field lines and the particle orbits are chaotic. The time evolution of an ensemble of particles, in such regions, can be divided into three categories. For short times, the motion of the particles is essentially ballistic; the ensemble-averaged, mean square displacement is approximately proportional to t{sup 2}, where t is the time of evolution. The intermediate time region is defined by a decay of the velocity autocorrelation function—this being a measure of the time after which the collective dynamics is independent of the initial conditions. For longer times, the particles undergo superdiffusion—the mean square displacement is proportional to t{sup α}, where α > 1, and is weakly dependent on the energy of the particles. These super-diffusive characteristics, both of magnetic field lines and of particles moving in these fields, strongly suggest that theories of transport in three-dimensional chaotic magnetic fields need a shift from the usual paradigm of quasilinear diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Control of light diffusion in a disordered photonic waveguide

We control the diffusion of light in a disordered photonic waveguide by modulating the waveguide geometry. In a single waveguide of varying cross-section, the diffusion coefficient changes spatially in two dimensions due to localization effects. The intensity distribution inside the waveguide agrees with the prediction of the self-consistent theory of localization. Our work shows that wave diffusion can be efficiently manipulated without modifying the structural disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO{sub 4} by sulfur surface modification

We present a first-principles calculation for the electronic and Li-ion diffusion properties of the LiFePO{sub 4} (010) surface modified by sulfur. The calculated formation energy indicates that the sulfur adsorption on the (010) surface of the LiFePO{sub 4} is energetically favored. Sulfur is found to form Fe-S bond with iron. A much narrower band gap (0.67 eV) of the sulfur surface-modified LiFePO{sub 4} [S-LiFePO{sub 4} (010)] is obtained, indicating the better electronic conductive properties. By the nudged elastic band method, our calculations show that the activation energy of Li ions diffusion along the one-dimensional channel on the surface can be effectively reduced by sulfur surface modification. In addition, the surface diffusion coefficient of S-LiFePO{sub 4} (010) is estimated to be about 10{sup −11} (cm{sup 2}/s) at room temperature, which implies that sulfur modification will give rise to a higher Li ion carrier mobility and enhanced electrochemical performance.

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

Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

Using the helix-coil transitions of alanine pentapeptide as an illustrative example, we demonstrate the use of diffusion maps in the analysis of molecular dynamics simulation trajectories. Diffusion maps and other nonlinear data-mining techniques provide powerful tools to visualize the distribution of structures in conformation space. The resulting low-dimensional representations help in partitioning conformation space, and in constructing Markov state models that capture the conformational dynamics. In an initial step, we use diffusion maps to reduce the dimensionality of the conformational dynamics of Ala5. The resulting pretreated data are then used in a clustering step. The identified clusters show excellent overlap with clusters obtained previously by using the backbone dihedral angles as input, with small—but nontrivial—differences reflecting torsional degrees of freedom ignored in the earlier approach. We then construct a Markov state model describing the conformational dynamics in terms of a discrete-time random walk between the clusters. We show that by combining fuzzy C-means clustering with a transition-based assignment of states, we can construct robust Markov state models. This state-assignment procedure suppresses short-time memory effects that result from the non-Markovianity of the dynamics projected onto the space of clusters. In a comparison with previous work, we demonstrate how manifold learning techniques may complement and enhance informed intuition commonly used to construct reduced descriptions of the dynamics in molecular conformation space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗