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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 OSTI2020

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics

The restructuring of interfaces plays a crucial role in materials science and heterogeneous catalysis. Bimetallic systems, in particular, often adopt very different compositions and morphologies at surfaces compared to the bulk. For the first time, we reveal a detailed atomistic picture of long-time scale restructuring of Pd deposited on Ag using microscopy, spectroscopy, and novel simulation methods. By developing and performing accelerated machine-learning molecular dynamics followed by an automated analysis method, we discover and characterize previously unidentified surface restructuring mechanisms in an unbiased fashion, including Pd-Ag place exchange and Ag pop-out as well as step ascent and descent. Remarkably, layer-by-layer dissolution of Pd into Ag is always preceded by an encapsulation of Pd islands by Ag, resulting in a significant migration of Ag out of the surface and a formation of extensive vacancy pits within a period of microseconds. These metastable structures are of vital catalytic importance, as Ag-encapsulated Pd remains much more accessible to reactants than bulk-dissolved Pd. We report our approach is broadly applicable to complex multimetallic systems and enables the previously intractable mechanistic investigation of restructuring dynamics at atomic resolution.

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

Atomistic Explanation of the Dramatically Improved Oxygen Reduction Reaction of Jagged Platinum Nanowires, 50 Times Better than Pt

Pt is the best catalyst for the oxygen reduction reactions (ORRs), but it is far too slow. Huang and co-workers showed that dealloying 5 nm Ni 7 Pt 3 nanowires (NW) led to 2 nm pure Pt jagged NW (J-PtNW) with ORRs 50 times faster than Pt/C. They suggested that the undercoordinated surface Pt atoms, mechanical strain, and high electrochemically active surface area (ECSA) are the main contributors. We report here multiscale atomic simulations that further explain this remarkably accelerated ORR activity from an atomistic perspective. We used the ReaxFF reactive force field to convert the 5 nm Ni 7 Pt 3 NW to the jagged 2 nm NW. We applied quantum mechanics to find that 14.4% of the surface sites are barrierless for O ads + H 2 O ads → 2OH ads , the rate-determining step (RDS). The reason is that the concave nature of many surface sites pushes the OH bond of the H 2 O ads close to the O ads , leading to a dramatically reduced barrier. We used this observation to predict the performance improvement of the J-PtNW relative to Pt (111). Assuming every surface site reacts independently with this predicted rate leads to a 212-fold enhancement at 298.15 K, compared to 50 times experimentally. The atomic structures of the active sites provide insights for designing high-performance electrocatalysts for ORR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Two–Dimensional Idealized Hadley Circulation Simulation for Global High Resolution Model Development

A new framework for the development of global high resolution models using a vertical- meridional, two-dimensional pole-to-pole domain is proposed. Compared with the three-dimensional global model, the two-dimensional framework can simulate cloud-scale convection at significantly reduced computational cost, data volume, and turn-around time, and accelerate the development phase. Although idealized, it allows for simulation of various clouds and scale interactions under a wide range of environmental conditions, even though zonal waves such as mid latitude storms cannot be simulated. Physics schemes can be tested and assessed over a full array of simultaneously occurring cloud regimes. The framework can serve as an intermediate step between a one-dimensional simulation and a full three-dimensional global model. Using this framework, we analyze the resolution dependencies of simulated clouds and the Hadley circulation in a range of global high resolution models by performing multiple 1000-day simulations; for some resolutions tested, for example, 2 km horizontal resolution, three-dimensional simulation is not feasible at the present time. Analysis shows that both horizontal and vertical resolution determine the properties of the Hadley circulation and clouds, and that the differences among the simulated Hadley circulations are understood as differences in scale interactions influenced by resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Discovering chemistry with an ab initio nanoreactor

Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provides detailed physical insight. While theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor – a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, providing new insight into the classic Urey-Miller experiment. Ultimately, these results highlight the emergence of theoretical and computational chemistry as a tool for discovery in addition to its traditional role of interpreting experimental findings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Preplasma effects on the generation of high-energy protons in ultraintense laser interaction with foil targets

It is shown that the intense quasistatic electric and magnetic fields self-generated near the axis of the laser-driven channel in an appropriately profiled preplasma during ultraintense laser interaction with a thin target can create dense relativistic electron bunches. The latter easily penetrate through the target and can greatly enhance the sheath field at the rear, resulting in significant increase in the laser-to-ion energy conversion efficiency and the maximum energy of the target normal sheath accelerated ions. Particle-in-cell simulations show that with a hydrogen targets a proton beam of peak energy ∼38 MeV and energy conversion efficiency ≥6.5% can be produced by a linearly polarized 5 × 10{sup 19} W/cm{sup 2} laser. An analytical model is also proposed and its results agree well with those of the simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Multiple time step integrators in ab initio molecular dynamics

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy.

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

Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo

Coupling direct simulation Monte Carlo (DSMC) simulations with classical trajectory calculations is a powerful tool to improve predictive capabilities of computational dilute gas dynamics. The considerable increase in computational effort outlined in early applications of the method can be compensated by running simulations on massively parallel computers. In particular, Graphics Processing Unit acceleration has been found quite effective in reducing computing time of classical trajectory (CT)-DSMC simulations. The aim of the present work is to study dilute molecular oxygen flows by modeling binary collisions, in the rigid rotor approximation, through an accurate Potential Energy Surface (PES), obtained by molecular beams scattering. The PES accuracy is assessed by calculating molecular oxygen transport properties by different equilibrium and non-equilibrium CT-DSMC based simulations that provide close values of the transport properties. Comparisons with available experimental data are presented and discussed in the temperature range 300–900 K, where vibrational degrees of freedom are expected to play a limited (but not always negligible) role.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

An hourglass model for the flare of HST-1 in M87

To explain the multi-wavelength light curves (from radio to X-ray) of HST-1 in the M87 jet, we propose an hourglass model that is a modified two-zone system of Tavecchio and Ghisellini (hereafter TG08): a slow hourglass-shaped or Laval-nozzle-shaped layer connected by two revolving exponential surfaces surrounding a fast spine through which plasma blobs flow. Based on the conservation of magnetic flux, the magnetic field changes along the axis of the hourglass. We adopt the result of TG08—the high-energy emission from GeV to TeV can be produced through inverse Compton by the two-zone system, and the photons from radio to X-ray are mainly radiated by the fast inner zone system. Here, we only discuss the light curves of the fast inner blob from radio to X-ray. When a compressible blob travels down the axis of the first bulb in the hourglass, because of magnetic flux conservation, its cross section experiences an adiabatic compression process, which results in particle acceleration and the brightening of HST-1. When the blob moves into the second bulb of the hourglass, because of magnetic flux conservation, the dimming of the knot occurs along with an adiabatic expansion of its cross section. A similar broken exponential function could fit the TeV peaks in M87, which may imply a correlation between the TeV flares of M87 and the light curves from radio to X-ray in HST-1. The Very Large Array (VLA) 22 GHz radio light curve of HST-1 verifies our prediction based on the model fit to the main peak of the VLA 15 GHz radio one.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ON THE SPECTRAL HARDENING AT {approx}>300 keV IN SOLAR FLARES

It has long been noted that the spectra of observed continuum emissions in many solar flares are consistent with double power laws with a hardening at energies {approx}>300 keV. It is now widely believed that at least in electron-dominated events, the hardening in the photon spectrum reflects an intrinsic hardening in the source electron spectrum. In this paper, we point out that a power-law spectrum of electrons with a hardening at high energies can be explained by the diffusive shock acceleration of electrons at a termination shock with a finite width. Our suggestion is based on an early analytical work by Drury et al., where the steady-state transport equation at a shock with a tanh profile was solved for a p-independent diffusion coefficient. Numerical simulations with a p-dependent diffusion coefficient show hardenings in the accelerated electron spectrum that are comparable with observations. One necessary condition for our proposed scenario to work is that high-energy electrons resonate with the inertial range of the MHD turbulence and low-energy electrons resonate with the dissipation range of the MHD turbulence at the acceleration site, and the spectrum of the dissipation range {approx}k {sup -2.7}. A {approx}k {sup -2.7} dissipation range spectrum is consistent with recent solar wind observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

RAYLEIGH-TAYLOR INSTABILITY IN A RELATIVISTIC FIREBALL ON A MOVING COMPUTATIONAL GRID

We numerically calculate the growth and saturation of the Rayleigh-Taylor (RT) instability caused by the deceleration of relativistic outflows with Lorentz factor Γ = 10, 30, and 100. The instability generates turbulence whose scale exhibits strong dependence on Lorentz factor, as only modes with angular size smaller than 1/Γ can grow. We develop a simple diagnostic to measure the kinetic energy in turbulent fluctuations, and calculate a ratio of turbulent kinetic energy to thermal energy of ε{sub RT} = .03 in the region affected by the instability. Although our numerical calculation does not include magnetic fields, we argue that small-scale turbulent dynamo amplifies magnetic fields to nearly this same fraction, giving a ratio of magnetic to thermal energy of ε{sub B} ∼ 10{sup –2}, to within a factor of two. The instability completely disrupts the contact discontinuity between the ejecta and the swept up circumburst medium. The reverse shock is stable, but is impacted by the RT instability, which strengthens the reverse shock and pushes it away from the forward shock. The forward shock front is unaffected by the instability, but RT fingers can penetrate of the order of 10% of the way into the energetic region behind the shock during the two-shock phase of the explosion. We calculate afterglow emission from the explosion and find the reverse shock emission peaks at a later time due to its reduced Lorentz factor and modified density and pressure at the shock front. These calculations are performed using a novel numerical technique that includes a moving computational grid. The moving grid is essential as it maintains contact discontinuities to high precision and can easily evolve flows with extremely large Lorentz factors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modeling the multi-band afterglow of GRB 091127: Evidence of a hard electron energy spectrum with an injection break

The afterglows of gamma-ray bursts (GRBs) are believed to originate from the synchrotron emission of shock-accelerated electrons produced by the interaction between the outflow and the external medium. The accelerated electrons are usually assumed to follow a power-law energy distribution with an index of p. Observationally, although most GRB afterglows have a p larger than 2, there are still a few GRBs suggestive of a hard (p<2) electron spectrum. The well-sampled broad-band afterglow data for GRB 091127 show evidence of a hard electron spectrum and strong spectral evolution, with a spectral break moving from high to lower energies. The spectral break evolves very fast and cannot be explained by the cooling break in the standard afterglow model, unless evolving microphysical parameters are assumed. In addition, the multi-band afterglow light curves show an achromatic break at around 33 ks. Based on the model of a hard electron spectrum with an injection break, we interpret the observed spectral break as the synchrotron frequency corresponding to the injection break, and the achromatic break as a jet break caused by the jet-edge effect. It is shown that the spectral evolution and the multi-band afterglow light curves of GRB 091127 can be well reproduced by this model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Trains of electron micro-bunches in plasma wake-field acceleration

Plasma-based charged particle accelerators have been intensively investigated in the past three decades due to their capability to open up new horizons in accelerator science and particle physics yielding electric field accelerating gradient more than three orders of magnitudes higher than in conventional devices. At the current stage the most advanced and reliable mechanism for accelerating electrons is based on the propagation of an intense laser pulse or a relativistic electron beam in a low density gaseous target. In this paper we concentrate on the electron beam-driven plasma wake-field acceleration and demonstrate using 3D PiC simulations that a train of electron micro-bunches with ~10 fs period can be generated behind the driving beam propagating in a density down-ramp. We will discuss the conditions and properties of the micro-bunches generated aiming at understanding and study of multi-bunch mechanism of injection. It is show that the periodicity and duration of micro-bunches can be controlled by adjusting the plasma density gradient and driving beam charge.

Physics↗
DOE OSTI2018

Muon Acceleration Concepts for NuMAX: "Dual-use" Linac and "Dogbone" RLA

In this paper, we summarize the current state of a concept for muon acceleration aimed at a future Neutrino Factory. The main thrust of these studies was to reduce the overall cost while maintaining performance by exploring the interplay between the complexity of the cooling systems and the acceptance of the accelerator complex. To ensure adequate survival for the short-lived muons, acceleration must occur at high average gradient. The need for large transverse and longitudinal acceptances drives the design of the acceleration system to an initially low RF frequency, e.g., 325 MHz, which is then increased to 650 MHz as the transverse size shrinks with increasing energy. High-gradient normal conducting RF cavities at these frequencies require extremely high peak-power RF sources. Hence superconducting RF (SRF) cavities are chosen. Finally, we consider two cost effective schemes for accelerating muon beams for a stageable Neutrino Factory: exploration of the so-called "dual-use" linac concept, where the same linac structure is used for acceleration of both H - and muons and, alternatively, an SRF-efficient design based on a multi-pass (4.5) "dogbone" RLA, extendable to multi-pass FFAG-like arcs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

The NuMAX Long Baseline Neutrino Factory concept

A Neutrino Factory where neutrinos of all species are produced in equal quantities by muon decay is described as a facility at the intensity frontier for exquisite precision providing ideal conditions for ultimate neutrino studies and the ideal complement to Long Baseline Facilities like LBNF at Fermilab. It is foreseen to be built in stages with progressively increasing complexity and performance, taking advantage of existing or proposed facilities at an existing laboratory like Fermilab. A tentative layout based on a recirculating linac providing opportunities for considerable saving is discussed as well as its possible evolution toward a muon collider if and when requested by Physics. Tentative parameters of the various stages are presented as well as the necessary R&D to address the technological issues and demonstrate their feasibility.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Muon Collider lattice concepts

A Muon Collider poses a number of challenging problems in the lattice design –- low β*, small circumference, large physical and dynamic aperture—which must be solved in order to realize the unique opportunities it offers for the high-energy physics. Here, this contribution presents basic solutions which make it possible to achieve the goals for both the energy frontier collider and the Higgs factory with Nb 3 Sn magnet parameters.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Dynamics near equilibrium for intense beams in a nonlinear integrable focusing channel

Accelerator storage ring designs based on nonlinear integrable Hamiltonian systems provide a novel test-bed for studying the interplay between nonlinear dynamics and space charge at high intensity. In this work, the structure of beam Vlasov equilibria is explored for a constant focusing channel based on the nonlinear focusing potential of the Integrable Optics Test Accelerator. Finally, the dynamics of the single-particle orbits is explored in the combined space charge and external focusing fields as a function of beam current, and the self-consistent relaxation of a mismatched beam to equilibrium is characterized.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Electron lenses: historical overview and outlook

The first electron lenses — understood as "lenses made of electrons" rather than "lenses to focus electrons" — were envisioned in the mid-1990s and built in the early 2000s for compensation of beam-beam effects in the Tevatron proton-antiproton collider. Since then, the lenses — a novel instrument for high-energy particle accelerators — have been added to the toolbox of modern beam facilities, being particularly useful for the energy frontier superconducting hadron colliders ("supercolliders"). In this article we briefly present the history of ideas and developments toward effective use of low-energy high-current bright electron beams in high energy accelerators and discuss the promise of their future applications.

43 PARTICLE ACCELERATORS↗