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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
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 OSTI2014

On the interaction between turbulence and a planar rarefaction

The modeling of turbulence, whether it be numerical or analytical, is a difficult challenge. Turbulence is amenable to analysis with linear theory if it is subject to rapid distortions, i.e., motions occurring on a timescale that is short compared to the timescale for nonlinear interactions. Such an approach (referred to as rapid distortion theory) could prove useful for understanding aspects of astrophysical turbulence, which is often subject to rapid distortions, such as supernova explosions or the free-fall associated with gravitational instability. As a proof of principle, a particularly simple problem is considered here: the evolution of vorticity due to a planar rarefaction in an ideal gas. Analytical solutions are obtained for incompressive modes having a wave vector perpendicular to the distortion; as in the case of gradient-driven instabilities, these are the modes that couple most strongly to the mean flow. Vorticity can either grow or decay in the wake of a rarefaction front, and there are two competing effects that determine which outcome occurs: entropy fluctuations couple to the mean pressure gradient to produce vorticity via baroclinic effects, whereas vorticity is damped due to the conservation of angular momentum as the fluid expands. Whether vorticity grows or decays depends upon the ratio of entropic to vortical fluctuations at the location of the front; growth occurs if this ratio is of order unity or larger. In the limit of purely entropic fluctuations in the ambient fluid, a strong rarefaction generates vorticity with a turbulent Mach number on the order of the rms of the ambient entropy fluctuations. The analytical results are shown to compare well with results from two- and three-dimensional numerical simulations. Analytical solutions are also derived in the linear regime of Reynolds-averaged turbulence models. This highlights an inconsistency in standard turbulence models that prevents them from accurately capturing the physics of rarefaction-turbulence interaction. In addition to providing physical insight, the solutions derived here can be used to verify algorithms of both the Reynolds-averaged and direct numerical simulation variety. Finally, dimensional analysis of the equations indicates that rapid distortion of turbulence can give rise to two distinct regimes in the turbulent spectrum: a distortion range at large scales where linear distortion effects dominate, and an inertial range at small scales where nonlinear effects dominate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Interactions between atmospheric pressure plasmas and metallic catalyst particles in packed bed reactors

Atmospheric-pressure plasmas sustained in packed bed reactors (PBRs) are being investigated for chemical conversion of gases and pollution control. Metallic catalysts added to the surfaces of the dielectric beads of PBRs can increase the energy efficiency and selectivity of chemical processes by reducing operating temperature and providing additional reaction pathways. In this paper, results from a computational investigation of plasma surface interactions between micron-scale metallic catalysts and humid-air plasmas in PBRs are discussed. Here we found that high plasma density regions form in the proximity of the metallic catalysts. These higher-density plasma regions were confirmed experimentally using ICCD imaging. The intense plasmas result from geometrical electric field enhancement and redistribution of charges within the conductive particles, leading to further enhancement. The high electric field at the triple points of the catalysts can produce electric field emission of electrons, which provides a pre-ionization source or additional source of electrons. These regions of high electric field and sources of electrons guide discharges towards the catalysts and increases fluxes of excited species, ions, electrons and photons to their surfaces. These fluxes are focused primarily at the triple points between the metal, dielectric and gas. As a result, the catalyst is locally heated, which could lead to further increased rates of thermocatalytic reactions on the surface. Surface roughness of the metal inclusions can lead to additional electric field enhancement, which changes the character of the discharges in the vicinity of the catalysts while reducing breakdown voltage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Sterile neutrinos with secret interactions — lasting friendship with cosmology

Sterile neutrinos with mass ≃1 eV and order 10% mixing with active neutrinos have been proposed as a solution to anomalies in neutrino oscillation data, but are tightly constrained by cosmological limits. It was recently shown that these constraints are avoided if sterile neutrinos couple to a new MeV-scale gauge boson A{sup ′}. However, even this scenario is restricted by structure formation constraints when A{sup ′}-mediated collisional processes lead to efficient active-to-sterile neutrino conversion after neutrinos have decoupled. In view of this, we reevaluate in this paper the viability of sterile neutrinos with such “secret” interactions. We carefully dissect their evolution in the early Universe, including the various production channels and the expected modifications to large scale structure formation. We argue that there are two regions in parameter space — one at very small A{sup ′} coupling, one at relatively large A{sup ′} coupling — where all constraints from big bang nucleosynthesis (BBN), cosmic microwave background (CMB), and large scale structure (LSS) data are satisfied. Interestingly, the large A{sup ′} coupling region is precisely the region that was previously shown to have potentially important consequences for the small scale structure of dark matter halos if the A{sup ′} boson couples also to the dark matter in the Universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Global constraints on vector-like WIMP effective interactions

In this work we combine information from relic abundance, direct detection, cosmic microwave background, positron fraction, gamma rays, and colliders to explore the existing constraints on couplings between Dark Matter and Standard Model constituents when no underlying model or correlation is assumed. For definiteness, we include independent vector-like effective interactions for each Standard Model fermion. Our results show that low Dark Matter masses below 20 GeV are disfavoured at the 3 σ level with respect to higher masses, due to the tension between the relic abundance requirement and upper constraints on the Dark Matter couplings. Lastly, large couplings are typically only allowed in combinations which avoid effective couplings to the nuclei used in direct detection experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The interaction of the ITER first wall with magnetic perturbations

Mitigation of the multiple risks associated with disruptions and runaway electrons in tokamaks involves competing demands. Success requires that each risk be understood sufficiently that appropriate compromises can be made. Here the focus is on the interaction of short timescale magnetic-perturbations with the structure in ITER that is closest to the plasma, blanket modules covered by separated beryllium tiles. The effect of this tiled surface on the perturbations and on the forces on structures is subtle. Indeterminacy can be introduced by tile-to-tile shorting. A determinate subtlety is introduced because electrically separated tiles can act as a conducting surface for magnetic perturbations that have a normal component to the surface. A practical method for including this determinate subtlety into plasma simulations is developed. The shorter the timescales and the greater the localization, particularly in the toroidal direction, the more important the magnetic effects of the tiles become.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction

The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to minimize the DFT-SIC total energy is introduced. To illustrate the use of the FLO-SIC method, results are given for several applications involving problems where self-interaction errors are pronounced.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Geometry-guided colloidal interactions and self-tiling of elastic dipoles formed by truncated pyramid particles in liquid crystals

The progress of realizing colloidal structures mimicking natural forms of organization in condensed matter is inherently limited by the availability of suitable colloidal building blocks. To enable new forms of crystalline and quasicrystalline self-organization of colloids, we develop truncated pyramidal particles that form nematic elastic dipoles with long-range electrostaticlike and geometry-guided low-symmetry short-range interactions. Using a combination of nonlinear optical imaging, laser tweezers, and video microscopy, we characterize colloidal pair interactions and demonstrate unusual forms of self-tiling of these particles into crystalline, quasicrystalline, and other arrays. Here, our findings are explained using an electrostatics analogy along with liquid crystal elasticity and symmetry breaking considerations, potentially expanding photonic and electro-optic applications of colloids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Search for Pair Production of Strongly Interacting Particles Decaying to Pairs of Jets in pp̄ Collisions at √s=1.96 TeV

We present a search for the pair production of a narrow nonstandard-model strongly interacting particle that decays to a pair of quarks or gluons, leading to a final state with four hadronic jets. We consider both nonresonant production via an intermediate gluon as well as resonant production via a distinct nonstandard-model intermediate strongly interacting particle. We use data collected by the CDF experiment in proton-antiproton collisions at √s=1.96 TeV corresponding to an integrated luminosity of 6.6 fb⁻¹. We find the data to be consistent with nonresonant production. We report limits on σ(pp̄→jjjj) as a function of the masses of the hypothetical intermediate particles. Upper limits on the production cross sections for nonstandard-model particles in several resonant and nonresonant processes are also derived.

Aaltonen, T.↗