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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 1,495 records · Page 83
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DOE OSTI2015

Preformed template fluctuations promote fibril formation: Insights from lattice and all-atom models

Fibril formation resulting from protein misfolding and aggregation is a hallmark of several neurodegenerative diseases such as Alzheimer’s and Parkinson’s diseases. Despite the fact that the fibril formation process is very slow and thus poses a significant challenge for theoretical and experimental studies, a number of alternative pictures of molecular mechanisms of amyloid fibril formation have been recently proposed. What seems to be common for the majority of the proposed models is that fibril elongation involves the formation of pre-nucleus seeds prior to the creation of a critical nucleus. Once the size of the pre-nucleus seed reaches the critical nucleus size, its thermal fluctuations are expected to be small and the resulting nucleus provides a template for sequential (one-by-one) accommodation of added monomers. The effect of template fluctuations on fibril formation rates has not been explored either experimentally or theoretically so far. In this paper, we make the first attempt at solving this problem by two sets of simulations. To mimic small template fluctuations, in one set, monomers of the preformed template are kept fixed, while in the other set they are allowed to fluctuate. The kinetics of addition of a new peptide onto the template is explored using all-atom simulations with explicit water and the GROMOS96 43a1 force field and simple lattice models. Our result demonstrates that preformed template fluctuations can modulate protein aggregation rates and pathways. The association of a nascent monomer with the template obeys the kinetics partitioning mechanism where the intermediate state occurs in a fraction of routes to the protofibril. It was shown that template immobility greatly increases the time of incorporating a new peptide into the preformed template compared to the fluctuating template case. This observation has also been confirmed by simulation using lattice models and may be invoked to understand the role of template fluctuations in slowing down fibril elongation in vivo.

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

Theoretical investigation of resonant frequencies of unstrapped magnetron with arbitrary side resonators

In this paper, a sector steps approximation method is proposed to investigate the resonant frequencies of magnetrons with arbitrary side resonators. The arbitrary side resonator is substituted with a series of sector steps, in which the spatial harmonics of electromagnetic field are also considered. By using the method of admittance matching between adjacent steps, as well as field continuity conditions between side resonators and interaction regions, the dispersion equation of magnetron with arbitrary side resonators is derived. Resonant frequencies of magnetrons with five common kinds of side resonators are calculated with sector steps approximation method and computer simulation softwares, in which the results have a good agreement. The relative error is less than 2%, which verifies the validity of sector steps approximation method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Device engineering of perovskite solar cells to achieve near ideal efficiency

Despite the exciting recent research on perovskite based solar cells, the design space for further optimization and the practical limits of efficiency are not well known in the community. In this letter, we address these aspects through theoretical calculations and detailed numerical simulations. Here, we first provide the detailed balance limit efficiency in the presence of radiative and Auger recombination. Then, using coupled optical and carrier transport simulations, we identify the physical mechanisms that contribute towards bias dependent carrier collection, and hence low fill factors of current perovskite based solar cells. Our detailed simulations indicate that it is indeed possible to achieve efficiencies and fill factors greater than 25% and 85%, respectively, with near ideal super-position characteristics even in the presence of Auger recombination.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Coaxial nanocable composed by imogolite and carbon nanotubes

The discovery and development of Carbon Nanotubes (CNTs) at the beginning of the 1990s has driven a major part of solid state research. The electronic properties of the CNTs have generated a large number of ideas, as building coaxial nanocables. In this work we propose a possible type of such nanocables, which is formed by three nanostructures: two conducting CNTs, where one of them is covered by an insulator (an inorganic oxide nanotube: the imogolite aluminosilicate). The theoretical calculations were carried out using the density functional tight-binding formalism, by means of the DFTB+ code. This formalism allows to calculate the band structure, which compares favorably with DFT calculations, but with a significantly lower computational cost. As a first step, we reproduce the calculations of already published results, where the formation of a nanocable composed by one CNT and the imogolite as an insulator. Afterwards, we simulate the band structure for the proposed structure to study the feasibility of the coaxial nanocable. Finally, using classical MD simulations, we study the possible mechanisms of formation of these nanocables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A self-consistent first-principle based approach to model carrier mobility in organic materials

Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using a fully self-consistent embedding approach to compute the electronic structure parameters, which are then used in an analytic expression for the carrier mobility. We apply this strategy to compute the carrier mobility for a set of widely studied molecules and obtain good agreement between experiment and theory varying over several orders of magnitude in the mobility without any freely adjustable parameters. The work focuses on the quantum mechanical step of the multi-scale workflow, explains the concept along with the recently published workflow optimization, which combines density functional with semi-empirical tight binding approaches. This is followed by discussion on the analytic formula and its agreement with established percolation fits as well as kinetic Monte Carlo numerical approaches. Finally, we skatch an unified multi-disciplinary approach that integrates materials science simulation and high performance computing, developed within EU project MMM@HPC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effective photon mass and exact translating quantum relativistic structures

Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can reveal a localization in the radial direction perpendicular to the wave packet propagation, thanks to a non-vanishing scalar potential. The external electromagnetic field, the particle current density, and the charge density are determined. The stability analysis of the solutions is performed by means of numerical simulations. The results are useful for the description of a charged quantum test particle in the relativistic regime, provided spin effects are not decisive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Study on statistical breakdown delay time in argon gas using a W-band millimeter-wave gyrotron

In this study, we investigated plasma initiation delay times for argon volume breakdown at the W-band frequency regime. The threshold electric field is defined as the minimum electric field amplitude needed for plasma breakdown at various pressures. The measured statistical delay time showed an excellent agreement with the theoretical Gaussian distribution and the theoretically estimated formative delay time. Also, we demonstrated that the normalized effective electric field as a function of the product of pressure and formative time shows an outstanding agreement to that of 1D particle-in-cell simulation coupled with a Monte Carlo collision model [H. C. Kim and J. P. Verboncoeur, Phys. Plasmas 13, 123506 (2006)].

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30

Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T{sup ∗} ≤ 1.20) and high densities (0.96 ≤ ρ{sup ∗} ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe the properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Molecular shear heating and vortex dynamics in thermostatted two dimensional Yukawa liquids

It is well known that two-dimensional macroscale shear flows are susceptible to instabilities leading to macroscale vortical structures. The linear and nonlinear fate of such a macroscale flow in a strongly coupled medium is a fundamental problem. A popular example of a strongly coupled medium is a dusty plasma, often modelled as a Yukawa liquid. Recently, laboratory experiments and molecular dynamics (MD) studies of shear flows in strongly coupled Yukawa liquids indicated the occurrence of strong molecular shear heating, which is found to reduce the coupling strength exponentially leading to the destruction of macroscale vorticity. To understand the vortex dynamics of strongly coupled molecular fluids undergoing macroscale shear flows and molecular shear heating, MD simulation has been performed, which allows the macroscopic vortex dynamics to evolve, while at the same time “removes” the microscopically generated heat without using the velocity degrees of freedom. We demonstrate that by using a configurational thermostat in a novel way, the microscale heat generated by shear flow can be thermostatted out efficiently without compromising the large scale vortex dynamics. In the present work, using MD simulations, a comparative study of shear flow evolution in Yukawa liquids in the presence and absence of molecular or microscopic heating is presented for a prototype shear flow, namely, Kolmogorov flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

A 60-GHz interferometer with a local oscillator integrated antenna array for divertor simulation experiments on GAMMA 10/PDX

In conventional multichannel/imaging microwave diagnostics of interferometry, reflectometry, and electron cyclotron emission measurements, a local oscillator (LO) signal is commonly supplied to a receiver array via irradiation using LO optics. In this work, we present a 60-GHz interferometer with a new eight-channel receiver array, called a local oscillator integrated antenna array (LIA). An outstanding feature of LIA is that it incorporates a frequency quadrupler integrated circuit for LO supply to each channel. This enables simple and uniform LO supply to the receiver array using only a 15-GHz LO source and a coaxial cable transmission line instead of using an expensive 60-GHz source, LO optics, and a waveguide transmission line. The new interferometer system is first applied to measure electron line-averaged density inside the divertor simulation experimental module (D-module) on GAMMA 10/PDX tandem mirror device.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

On the possibility of a new passively Q-switched laser operation mode with periodic wavelength switching

The possibility of cw-pumped passively Q-switched laser operation has been examined theoretically. Also, we have proposed laser operation mode in which the output wavelength automatically switches between two values without any changes in cavity parameters. Using numerical simulation and an Er:YAG laser with a Co:ZnSe passive Q-switch as an example, we have found parameters that ensure such operation mode. (lasers)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Modelling and experimental study of temperature profiles in cw laser diode bars

Three-dimensional simulation is used to theoretically assess temperature profiles in proposed 10-mm-wide cw laser diode bars packaged in a standard heat spreader of the C – S mount type with the aim of raising their reliable cw output power. We obtain calculated temperature differences across the emitting aperture and along the cavity. Using experimental laser bar samples with up to 60 W of cw output power, the emission spectra of individual clusters are measured at different pump currents. We compare and discuss the simulation results and experimental data. The bibliography includes 9 references. (lasers)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

THE FUNDAMENTAL PLANE OF DAMPED Ly{alpha} SYSTEMS

Using a sample of 100 H I-selected damped Ly{alpha} (DLA) systems, observed with the High Resolution Echelle Spectrometer on the Keck I telescope, we present evidence that the scatter in the well-studied correlation between the redshift and metallicity of a DLA is largely due to the existence of a mass-metallicity relationship at each redshift. To describe the fundamental relations that exist between redshift, metallicity, and mass, we use a fundamental plane description, which is described by the following equation: [M/H] = (- 1.9 {+-} 0.5) + (0.74 {+-} 0.21) {center_dot} log {Delta}v{sub 90} - (0.32 {+-} 0.06) {center_dot} z. Here, we assert that the velocity width, {Delta}v{sub 90}, which is defined as the velocity interval containing 90% of the integrated optical depth, traces the mass of the underlying dark matter halo. This description provides two significant improvements over the individual descriptions of the mass-metallicity correlation and metallicity-redshift correlation. Firstly, the fundamental equation reduces the scatter around both relationships by about 20%, providing a more stringent constraint on numerical simulations modeling DLAs. Secondly, it confirms that the dark matter halos that host DLAs satisfy a mass-metallicity relationship at each redshift between redshifts 2 through 5.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE MID-INFRARED EXTINCTION LAW IN THE LARGE MAGELLANIC CLOUD

Based on photometric data from the Spitzer/SAGE survey, using red giants as extinction tracers, the mid-infrared (MIR) extinction laws in the Large Magellanic Cloud (LMC) are derived for the first time in the form of A{sub λ}/A{sub K{sub S}}. This quantity refers to the extinction in the four Infrared Array Camera (IRAC) bands (i.e., [3.6], [4.5], [5.8], and [8.0] μm) relative to the Two Micron All Sky Survey K{sub S} band at 2.16 μm. We obtain the near-infrared extinction coefficient to be E(J – H)/E(H – K{sub S} ) ≈ 1.29 ± 0.04 and E(J – K{sub S} )/E(H – K{sub S} ) ≈ 1.94 ± 0.04. The wavelength dependence of the MIR extinction A{sub λ}/A{sub K{sub S}} in the LMC varies from one sightline to another. The overall mean MIR extinction is A{sub [3.6]}/A{sub K{sub S}}∼0.72±0.03, A{sub [4.5]}/A{sub K{sub S}}∼0.94±0.03, A{sub [5.8]}/A{sub K{sub S}}∼0.58±0.04, and A{sub [8.0]}/A{sub K{sub S}}∼0.62±0.05. Except for the extinction in the IRAC [4.5] μm band, which may be contaminated by the 4.6 μm CO gas absorption of red giants used to trace LMC extinction, the extinction in the other three IRAC bands show a flat curve, close to the Milky Way R{sub V} = 5.5 model extinction curve, where R{sub V} is the optical total-to-selective extinction ratio. The possible systematic bias caused by the correlated uncertainties of K{sub S} – λ and J – K{sub S} is explored in terms of Monte Carlo simulations. We find that this bias could lead to an overestimation of A{sub λ}/A{sub K{sub S}} in the MIR.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The first stars: A low-mass formation mode

We perform numerical simulations of the growth of a Population III stellar system under photodissociating feedback. We start from cosmological initial conditions at z = 100, self-consistently following the formation of a minihalo at z = 15 and the subsequent collapse of its central gas to high densities. The simulations resolve scales as small as ∼1 AU, corresponding to gas densities of 10{sup 16} cm{sup –3}. Using sink particles to represent the growing protostars, we evolve the stellar system for the next 5000 yr. We find that this emerging stellar group accretes at an unusually low rate compared with minihalos which form at earlier times (z = 20-30), or with lower baryonic angular momentum. The stars in this unusual system will likely reach masses ranging from <1 M {sub ☉} to ∼5 M {sub ☉} by the end of their main-sequence lifetimes, placing them in the mass range for which stars will undergo an asymptotic giant branch (AGB) phase. Based upon the simulation, we predict the rare existence of Population III stars that have survived to the present day and have been enriched by mass overflow from a previous AGB companion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Anisotropic formation of magnetized cores in turbulent clouds

In giant molecular clouds (GMCs), shocks driven by converging turbulent flows create high-density, strongly magnetized regions that are locally sheetlike. In previous work, we showed that within these layers, dense filaments and embedded self-gravitating cores form by gathering material along the magnetic field lines. Here, we extend the parameter space of our three-dimensional, turbulent MHD core formation simulations. We confirm the anisotropic core formation model we previously proposed and quantify the dependence of median core properties on the pre-shock inflow velocity and upstream magnetic field strength. Our results suggest that bound core properties are set by the total dynamic pressure (dominated by large-scale turbulence) and thermal sound speed c{sub s} in GMCs, independent of magnetic field strength. For models with a Mach number between 5 and 20, the median core masses and radii are comparable to the critical Bonnor–Ebert mass and radius defined using the dynamic pressure for P{sub ext}. Our results correspond to M{sub core}=1.2c{sub s}{sup 4}(G{sup 3}ρ{sub 0}v{sub 0}{sup 2}){sup −1/2} and R{sub core}=0.34c{sub s}{sup 2}(Gρ{sub 0}v{sub 0}{sup 2}){sup −1/2} for ρ{sub 0} and v{sub 0}, the large-scale mean density and velocity. For our parameter range, the median M{sub core}∼0.1−1M{sub ⊙}, but a very high pressure cloud could have lower characteristic core mass. We find cores and filaments form simultaneously, and filament column densities are a factor of ∼2 greater than the surrounding cloud when cores first collapse. We also show that cores identified in our simulations have physical properties comparable to those observed in the Perseus cloud. Superthermal cores in our models are generally also magnetically supercritical, suggesting that the same may be true in observed clouds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

MULTI-DIMENSIONAL FEATURES OF NEUTRINO TRANSFER IN CORE-COLLAPSE SUPERNOVAE

We study the multi-dimensional properties of neutrino transfer inside supernova cores by solving the Boltzmann equations for neutrino distribution functions in genuinely six-dimensional phase space. Adopting representative snapshots of the post-bounce core from other supernova simulations in three dimensions, we solve the temporal evolution to stationary states of neutrino distribution functions using our Boltzmann solver. Taking advantage of the multi-angle and multi-energy feature realized by the S {sub n} method in our code, we reveal the genuine characteristics of spatially three-dimensional neutrino transfer, such as nonradial fluxes and nondiagonal Eddington tensors. In addition, we assess the ray-by-ray approximation, turning off the lateral-transport terms in our code. We demonstrate that the ray-by-ray approximation tends to propagate fluctuations in thermodynamical states around the neutrino sphere along each radial ray and overestimate the variations between the neutrino distributions on different radial rays. We find that the difference in the densities and fluxes of neutrinos between the ray-by-ray approximation and the full Boltzmann transport becomes ∼20%, which is also the case for the local heating rate, whereas the volume-integrated heating rate in the Boltzmann transport is found to be only slightly larger (∼2%) than the counterpart in the ray-by-ray approximation due to cancellation among different rays. These results suggest that we should carefully assess the possible influences of various approximations in the neutrino transfer employed in current simulations of supernova dynamics. Detailed information on the angle and energy moments of neutrino distribution functions will be profitable for the future development of numerical methods in neutrino-radiation hydrodynamics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

THE SIGNATURE OF INITIAL CONDITIONS ON MAGNETOHYDRODYNAMIC TURBULENCE

We demonstrate that the initial correlation between velocity and current density fluctuations can lead to the formation of enormous current sheets in freely evolving magnetohydrodynamic (MHD) turbulence. These coherent structures are observed at the peak of the energy dissipation rate and are the carriers of long-range correlations despite all of the nonlinear interactions during the formation of turbulence. The size of these structures spans our computational domain, dominating the scaling of the energy spectrum, which follows a E∝k {sup –2} power law. As the Reynolds number increases, the curling of the current sheets due to Kelvin-Helmholtz-type instabilities and reconnection modifies the scaling of the energy spectrum from k {sup –2} toward k {sup –5/3}. This transition occurs due to the decorrelation of the velocity and the current density which is proportional to Re{sub λ}{sup −3/2}. Finite Reynolds number behavior is observed without reaching a finite asymptote for the energy dissipation rate even for a simulation of Re{sub λ} ≅ 440 with 2048{sup 3} grid points. This behavior demonstrates that even state-of-the-art numerical simulations of the highest Reynolds numbers can be influenced by the choice of initial conditions and consequently they are inadequate to deduce unequivocally the fate of universality in MHD turbulence. Implications for astrophysical observations are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗