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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten

We report results of atomistic computations for the interactions of small mobile helium clusters (He{sub n}) with free surfaces and grain boundaries (GBs) in tungsten toward development of continuum drift-diffusion-reaction models for the dynamics of mobile helium clusters in plasma-exposed tungsten. Molecular-statics (MS) simulations based on reliable many-body interatomic potentials are carried out for He{sub n} (1 ≤ n ≤ 7) clusters near sinks to obtain the potential energy profiles of the He{sub n} clusters as a function of the clusters' center-of-mass distance from a sink. Sinks investigated include surfaces, GBs, and regions in the vicinity of junctions where GBs intersect free surfaces. Elastic interaction potentials based on elastic inclusion theory provide an excellent description of the MS results for the cluster-sink interactions. The key parameter in the elastic models is the sink segregation strength, which is found to increase with increasing cluster size. Such cluster-sink interactions are responsible for the migration of small helium clusters by drift and for helium segregation on surfaces and grain boundaries in tungsten. Such helium segregation on sinks is observed in large-scale molecular-dynamics simulations of helium aggregation in model polycrystalline tungsten at 933 K upon helium implantation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

On the evolution of cured voxel in bulk photopolymerization upon focused Gaussian laser exposure

Unconstrained depth photopolymerization is emerging as a promising technique for fabrication of several polymer microstructures such as self propagating waveguides, 3D freeform structures by bulk lithography, and polymer nanoparticles by flash exposure. Experimental observations reveal governing physics beyond Beer Lambert's law and scattering effects. This paper seeks to model unconstrained depth photopolymerization using classical nonlinear Schrödinger equation coupled with transient diffusion phenomenon. The beam propagation part of the proposed model considers scattering effects induced due to spatial variation of the refractive index as a function of the beam intensity. The critical curing energy model is used to further predict profile of polymerized voxel. Profiles of photopolymerized voxel simulated using proposed model are compared with the corresponding experimental results for several cases of exposure dose and duration. The comparison shows close match leading to conclusion that the experimentally observed deviation from Beer Lambert's law is indeed due to combined effect of diffusion of photoinitiator and scattering of light because of change in the refractive index.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Large deviations in stochastic heat-conduction processes provide a gradient-flow structure for heat conduction

We consider three one-dimensional continuous-time Markov processes on a lattice, each of which models the conduction of heat: the family of Brownian Energy Processes with parameter m (BEP(m)), a Generalized Brownian Energy Process, and the Kipnis-Marchioro-Presutti (KMP) process. The hydrodynamic limit of each of these three processes is a parabolic equation, the linear heat equation in the case of the BEP(m) and the KMP, and a nonlinear heat equation for the Generalized Brownian Energy Process with parameter a (GBEP(a)). We prove the hydrodynamic limit rigorously for the BEP(m), and give a formal derivation for the GBEP(a). We then formally derive the pathwise large-deviation rate functional for the empirical measure of the three processes. These rate functionals imply gradient-flow structures for the limiting linear and nonlinear heat equations. We contrast these gradient-flow structures with those for processes describing the diffusion of mass, most importantly the class of Wasserstein gradient-flow systems. The linear and nonlinear heat-equation gradient-flow structures are each driven by entropy terms of the form -log ρ; they involve dissipation or mobility terms of order ρ² for the linear heat equation, and a nonlinear function of ρ for the nonlinear heat equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Systematic characterization of protein folding pathways using diffusion maps: Application to Trp-cage miniprotein

Understanding the mechanisms by which proteins fold from disordered amino-acid chains to spatially ordered structures remains an area of active inquiry. Molecular simulations can provide atomistic details of the folding dynamics which complement experimental findings. Conventional order parameters, such as root-mean-square deviation and radius of gyration, provide structural information but fail to capture the underlying dynamics of the protein folding process. It is therefore advantageous to adopt a method that can systematically analyze simulation data to extract relevant structural as well as dynamical information. The nonlinear dimensionality reduction technique known as diffusion maps automatically embeds the high-dimensional folding trajectories in a lower-dimensional space from which one can more easily visualize folding pathways, assuming the data lie approximately on a lower-dimensional manifold. The eigenvectors that parametrize the low-dimensional space, furthermore, are determined systematically, rather than chosen heuristically, as is done with phenomenological order parameters. We demonstrate that diffusion maps can effectively characterize the folding process of a Trp-cage miniprotein. By embedding molecular dynamics simulation trajectories of Trp-cage folding in diffusion maps space, we identify two folding pathways and intermediate structures that are consistent with the previous studies, demonstrating that this technique can be employed as an effective way of analyzing and constructing protein folding pathways from molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gyrokinetic study of the impact of the electron to ion heating ratio on the turbulent diffusion of highly charged impurities

A gyrokinetic study based on numerical and analytical calculations is presented, which computes the dependence of the turbulent diffusion of highly charged impurities on the ratio of the electron to the ion heat flux of the plasma. Nonlinear simulations show that the size of the turbulent diffusion of heavy impurities can vary by one order of magnitude with fixed total heat flux and is an extremely sensitive function of the electron to ion heat flux ratio. Numerical linear calculations are found to reproduce the nonlinear results. Thereby, a quasi-linear analytical approach is used to explain the origin of this dependence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Transport equation for plasmas in a stationary-homogeneous turbulence

For a plasma in a stationary homogeneous turbulence, the Fokker-Planck equation is derived from the nonlinear Vlasov equation by introducing the entropy principle. The ensemble average in evaluating the kinetic diffusion tensor, whose symmetry has been proved, can be computed in a straightforward way when the fluctuating particle trajectories are provided. As an application, it has been shown that a mean parallel electric filed can drive a particle flux through the Stokes-Einstein relation, independent of the details of the fluctuations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Stokes–Einstein relation and excess entropy in Al-rich Al-Cu melts

We investigate the conditions for the validity of the Stokes-Einstein relation that connects diffusivity to viscosity in melts using entropy-scaling relationships developed by Rosenfeld. Employing ab initio molecular dynamics simulations to determine transport and structural properties of liquid Al{sub 1−x}Cu{sub x} alloys (with composition x ≤ 0.4), we first show that reduced self-diffusion coefficients and viscosities, according to Rosenfeld's formulation, scale with the two-body approximation of the excess entropy except the reduced viscosity for x = 0.4. Then, we use our findings to evidence that the Stokes-Einstein relation using effective atomic radii is not valid in these alloys while its validity can be related to the temperature dependence of the partial pair-excess entropies of both components. Finally, we derive a relation between the ratio of the self-diffusivities of the components and the ratio of their pair excess entropies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Constructing auxiliary dynamics for nonequilibrium stationary states by variance minimization

We present a strategy to construct guiding distribution functions (GDFs) based on variance minimization. Auxiliary dynamics via GDFs mitigates the exponential growth of variance as a function of bias in Monte Carlo estimators of large deviation functions. The variance minimization technique exploits the exact properties of eigenstates of the tilted operator that defines the biased dynamics in the nonequilibrium system. We demonstrate our techniques in two classes of problems. In the continuum, we show that GDFs can be optimized to study the interacting driven diffusive systems where the efficiency is systematically improved by incorporating higher correlations into the GDF. On the lattice, we use a correlator product state ansatz to study the 1D weakly asymmetric simple exclusion process. We show that with modest resources, we can capture the features of the susceptibility in large systems that mark the phase transition from uniform transport to a traveling wave state. Our work extends the repertoire of tools available to study nonequilibrium properties in realistic systems.

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

Induced core formation time in subcritical magnetic clouds by large-scale trans-Alfvénic flows

We clarify the mechanism of accelerated core formation by large-scale nonlinear flows in subcritical magnetic clouds by finding a semi-analytical formula for the core formation time and describing the physical processes that lead to them. Recent numerical simulations show that nonlinear flows induce rapid ambipolar diffusion that leads to localized supercritical regions that can collapse. Here, we employ non-ideal magnetohydrodynamic simulations including ambipolar diffusion for gravitationally stratified sheets threaded by vertical magnetic fields. One of the horizontal dimensions is eliminated, resulting in a simpler two-dimensional simulation that can clarify the basic process of accelerated core formation. A parameter study of simulations shows that the core formation time is inversely proportional to the square of the flow speed when the flow speed is greater than the Alfvén speed. We find a semi-analytical formula that explains this numerical result. The formula also predicts that the core formation time is about three times shorter than that with no turbulence, when the turbulent speed is comparable to the Alfvén speed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Multi-dimensional simulations of the expanding supernova remnant of SN 1987A

The expanding remnant from SN 1987A is an excellent laboratory for investigating the physics of supernovae explosions. There is still a large number of outstanding questions, such as the reason for the asymmetric radio morphology, the structure of the pre-supernova environment, and the efficiency of particle acceleration at the supernova shock. We explore these questions using three-dimensional simulations of the expanding remnant between days 820 and 10,000 after the supernova. We combine a hydrodynamical simulation with semi-analytic treatments of diffusive shock acceleration and magnetic field amplification to derive radio emission as part of an inverse problem. Simulations show that an asymmetric explosion, combined with magnetic field amplification at the expanding shock, is able to replicate the persistent one-sided radio morphology of the remnant. We use an asymmetric Truelove and McKee progenitor with an envelope mass of 10 M {sub ☉} and an energy of 1.5 × 10{sup 44} J. A termination shock in the progenitor's stellar wind at a distance of 0.''43-0.''51 provides a good fit to the turn on of radio emission around day 1200. For the H II region, a minimum distance of 0.''63 ± 0.''01 and maximum particle number density of (7.11 ± 1.78) × 10{sup 7} m{sup –3} produces a good fit to the evolving average radius and velocity of the expanding shocks from day 2000 to day 7000 after explosion. The model predicts a noticeable reduction, and possibly a temporary reversal, in the asymmetric radio morphology of the remnant after day 7000, when the forward shock left the eastern lobe of the equatorial ring.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SCATTER-DOMINATED INTERPLANETARY TRANSPORT OF SOLAR ENERGETIC PARTICLES IN LARGE GRADUAL EVENTS AND THE FORMATION OF DOUBLE POWER-LAW DIFFERENTIAL FLUENCE SPECTRA OF GROUND-LEVEL EVENTS DURING SOLAR CYCLE 23

The effects of scatter-dominated interplanetary transport on the spectral properties of the differential fluence of large gradual solar energetic particle (SEP) events are investigated analytically. The model assumes for simplicity radial constant solar wind and radial magnetic field. The radial diffusion coefficient is calculated with quasilinear theory by assuming a spectrum of Alfvén waves propagating parallel to the magnetic field. Cross-field transport is neglected. The model takes into consideration several essential features of gradual event transport: nearly isotropic ion distributions, adiabatic deceleration in a divergent solar wind, and particle radial scattering mean free paths increasing with energy. Assuming an impulsive and spherically symmetric injection of SEPs with a power-law spectrum near the Sun, the predicted differential fluence spectrum exhibits at 1 AU three distinctive power laws for different energy domains. The model naturally reproduces the spectral features of the double power-law proton differential fluence spectra that tend to be observed in extremely large SEP events. We select nine western ground-level events (GLEs) out of the 16 GLEs during Solar Cycle 23 and fit the observed double power-law spectra to the analytical predictions. The compression ratio of the accelerating shock wave, the power-law index of the ambient wave intensity, and the proton radial scattering mean free path are determined for the nine GLEs. The derived parameters are generally in agreement with the characteristic values expected for large gradual SEP events.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Probing small-scale non-Gaussianity from anisotropies in acoustic reheating

We give new constraints on small-scale non-Gaussianity of primordial curvature perturbations by the use of anisotropies in acoustic reheating. Mixing of local thermal or local kinetic equilibrium systems with different temperatures yields a locally averaged temperature rise, which is proportional to the square of temperature perturbations damping in the photon diffusion scale. Such secondary temperature perturbations are indistinguishable from the standard temperature perturbations linearly coming from primordial curvature perturbations and hence should be subdominant compared to the standard ones. We show that small-scale higher order correlation functions (connected non-Gaussian and disconnected Gaussian parts) of primordial curvature perturbations can be probed by investigating auto power spectrum of the generated secondary perturbations and the cross power spectrum with the standard perturbations. This is simply because these power spectra come from higher order correlation functions of primordial curvature perturbations with non-linear parameters such as f{sub NL} and τ{sub NL} since secondary temperature perturbations are second order effects. Thus, the observational results l(l+1)C{sup TT}{sub l}≅ 6× 10{sup −10} at large scales give a robust and universal upper bound on small-scale non-Gaussianities of primordial curvature perturbations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Stochastic inflation in phase space: is slow roll a stochastic attractor?

An appealing feature of inflationary cosmology is the presence of a phase-space attractor, ''slow roll'', which washes out the dependence on initial field velocities. We investigate the robustness of this property under backreaction from quantum fluctuations using the stochastic inflation formalism in the phase-space approach. A Hamiltonian formulation of stochastic inflation is presented, where it is shown that the coarse-graining procedure—where wavelengths smaller than the Hubble radius are integrated out—preserves the canonical structure of free fields. This means that different sets of canonical variables give rise to the same probability distribution which clarifies the literature with respect to this issue. The role played by the quantum-to-classical transition is also analysed and is shown to constrain the coarse-graining scale. In the case of free fields, we find that quantum diffusion is aligned in phase space with the slow-roll direction. This implies that the classical slow-roll attractor is immune to stochastic effects and thus generalises to a stochastic attractor regardless of initial conditions, with a relaxation time at least as short as in the classical system. For non-test fields or for test fields with non-linear self interactions however, quantum diffusion and the classical slow-roll flow are misaligned. We derive a condition on the coarse-graining scale so that observational corrections from this misalignment are negligible at leading order in slow roll.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Sorption Modeling and Verification for Off-Gas Treatment

This project was successfully executed to provide valuable adsorption data and improve a comprehensive model developed in previous work by the authors. Data obtained were used in an integrated computer program to predict the behavior of adsorption columns. The model is supported by experimental data and has been shown to predict capture of off gas similar to that evolving during the reprocessing of nuclear waste. The computer program structure contains (a) equilibrium models of off-gases with the adsorbate; (b) mass-transfer models to describe off-gas mass transfer to a particle, diffusion through the pores of the particle, and adsorption on the active sites of the particle; and (c) incorporation of these models into fixed bed adsorption modeling, which includes advection through the bed. These models are being connected with the MOOSE (Multiphysics Object-Oriented Simulation Environment) software developed at the Idaho National Laboratory through DGOSPREY (Discontinuous Galerkin Off-gas SeParation and REcoverY) computer codes developed in this project. Experiments for iodine and water adsorption have been conducted on reduced silver mordenite (Ag0Z) for single layered particles. Adsorption apparatuses have been constructed to execute these experiments over a useful range of conditions for temperatures ranging from ambient to 250°C and water dew points ranging from -69 to 19°C. Experimental results were analyzed to determine mass transfer and diffusion of these gases into the particles and to determine which models best describe the single and binary component mass transfer and diffusion processes. The experimental results were also used to demonstrate the capabilities of the comprehensive models developed to predict single-particle adsorption and transients of the adsorption-desorption processes in fixed beds. Models for adsorption and mass transfer have been developed to mathematically describe adsorption kinetics and transport via diffusion and advection processes. These models were built on a numerical framework for solving conservation law problems in one-dimensional geometries such as spheres, cylinders, and lines. Coupled with the framework are specific models for adsorption in commercial adsorbents, such as zeolites and mordenites. Utilizing this modeling approach, the authors were able to accurately describe and predict adsorption kinetic data obtained from experiments at a variety of different temperatures and gas phase concentrations. A demonstration of how these models, and framework, can be used to simulate adsorption in fixed- bed columns is provided. The CO 2 absorption work involved modeling with supportive experimental information. A dynamic model was developed to simulate CO 2 absorption using high alkaline content water solutions. The model is based upon transient mass and energy balances for chemical species commonly present in CO 2 absorption. A computer code was developed to implement CO 2 absorption with a chemical reaction model. Experiments were conducted in a laboratory scale column to determine the model parameters. The influence of geometric parameters and operating variables on CO 2 absorption was studied over a wide range of conditions. Continuing work could employ the model to control column operation and predict the absorption behavior under various input conditions and other prescribed experimental perturbations. The value of the validated models and numerical frameworks developed in this project is that they can be used to predict the sorption behavior of off-gas evolved during the reprocessing of nuclear waste and thus reduce the cost of the experiments. They can also be used to design sorption processes based on concentration limits and flow-rates determined at the plant level.

42 ENGINEERING↗
DOE OSTI2017

Numerical Test of Analytical Theories for Perpendicular Diffusion in Small Kubo Number Turbulence

In the literature, one can find various analytical theories for perpendicular diffusion of energetic particles interacting with magnetic turbulence. Besides quasi-linear theory, there are different versions of the nonlinear guiding center (NLGC) theory and the unified nonlinear transport (UNLT) theory. For turbulence with high Kubo numbers, such as two-dimensional turbulence or noisy reduced magnetohydrodynamic turbulence, the aforementioned nonlinear theories provide similar results. For slab and small Kubo number turbulence, however, this is not the case. In the current paper, we compare different linear and nonlinear theories with each other and test-particle simulations for a noisy slab model corresponding to small Kubo number turbulence. We show that UNLT theory agrees very well with all performed test-particle simulations. In the limit of long parallel mean free paths, the perpendicular mean free path approaches asymptotically the quasi-linear limit as predicted by the UNLT theory. For short parallel mean free paths we find a Rechester and Rosenbluth type of scaling as predicted by UNLT theory as well. The original NLGC theory disagrees with all performed simulations regardless what the parallel mean free path is. The random ballistic interpretation of the NLGC theory agrees much better with the simulations, but compared to UNLT theory the agreement is inferior. We conclude that for this type of small Kubo number turbulence, only the latter theory allows for an accurate description of perpendicular diffusion.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

A review of methods for predicting air pollution dispersion

Air pollution modeling, and problem areas in air pollution dispersion modeling were surveyed. Emission source inventory, meteorological data, and turbulent diffusion are discussed in terms of developing a dispersion model. Existing mathematical models of urban air pollution, and highway and airport models are discussed along with their limitations. Recommendations for improving modeling capabilities are included.

Mathis, J. J., Jr.↗
NASA NTRS1987

An Exponential Finite Difference Technique for Solving Partial Differential Equations

An exponential finite difference algorithm, as first presented by Bhattacharya for one-dimensianal steady-state, heat conduction in Cartesian coordinates, has been extended. The finite difference algorithm developed was used to solve the diffusion equation in one-dimensional cylindrical coordinates and applied to two- and three-dimensional problems in Cartesian coordinates. The method was also used to solve nonlinear partial differential equations in one (Burger's equation) and two (Boundary Layer equations) dimensional Cartesian coordinates. Predicted results were compared to exact solutions where available, or to results obtained by other numerical methods. It was found that the exponential finite difference method produced results that were more accurate than those obtained by other numerical methods, especially during the initial transient portion of the solution. Other applications made using the exponential finite difference technique included unsteady one-dimensional heat transfer with temperature varying thermal conductivity and the development of the temperature field in a laminar Couette flow.

Handschuh, Robert F.↗
NASA NTRS1989

Effects of ion two-stream instability on auroral ion heating

The ion two-stream instability develops between upflowing H(+) and O(+) in the auroral acceleration region, if the two species are accelerated to different velocities in a semistationary electrostatic potential. Parallel propagating modes are unstable only for small relative drifts, while oblique modes remain unstable at larger drifts and, consequently, higher altitudes. The effects of oblique modes on ion heating are investigated, and it is found that O(+) heats primarily by trapping in the direction of wave propagation during the early, coherent phase of wave growth in the temporal evolution problem. After undergoing trapping along the magnetic field direction, H(+) heats primarily by quasi-linear diffusion when the spectrum broadens nonlinearly. The parallel ion distributions evolve by formation of a high-energy (low-energy) tail on oxygen (hydrogen) along with bulk slowing of hydrogen, which results in more energetic oxygen than hydrogen. Total heating is greatest in the direction of wave propagation, and this effect is greater for hydrogen than for oxygen.

Roth, I.↗