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At least 1,459 records · Page 81

Surface Complexation of Neptunium(V) onto Whole Cells and Cell Components of Shewanella alga: Modeling and Experimental Study

We systematically quantified surface complexation of Np(V) onto whole cells, cell wall, and extracellular polymeric substances (EPS) of Shewanella alga strain BrY. We first performed acid and base titrations and used the mathematical model FITEQL to estimate the concentrations and deprotonation constants of specific surface functional groups. Deprotonation constants most likely corresponded to a carboxyl group not associated with amino acids (pK{sub a} {approx} 5), a phosphoryl site (pK{sub a} {approx} 7.2), and an amine site (pK{sub a} > 10). We then carried out batch sorption experiments with Np(V) and each of the S. alga components as a function of pH. Since significant Np(V) sorption was observed on S. alga whole cells and its components in the pH range 2-5, we assumed the existence of a fourth site: a low-pK{sub a} carboxyl site (pK{sub a} {approx} 2.4) that is associated with amino acids. We used the SPECIATE submodel of the biogeochemical model CCBATCH to compute the stability constants for Np(V) complexation to each surface functional group. The stability constants were similar for each functional group on S. alga bacterial whole cells, cell walls, and EPS, and they explain the complicated sorption patterns when they are combined with the aqueous-phase speciation of Np(V). For pH < 8, the aquo NpO{sub 2}{sup +} species was the dominant form of Np(V), and its log K values for the low-pK{sub a} carboxyl, mid-pK{sub a} carboxyl, and phosphoryl groups were 1.8, 1.8, and 2.5-3.1, respectively. For pH greater than 8, the key surface ligand was amine > XNH{sub 3}{sup +}, which complexed with NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-}. The log K for NpO{sub 2}(CO{sub 3}){sub 3}{sup 5-} complexed onto the amine groups was 3.1-3.9. All of the log K values are similar to those of Np(V) complexes with aqueous carboxyl and N-containing carboxyl ligands. These results help quantify the role of surface complexation in defining actinide-microbiological interactions in the subsurface.

54 ENVIRONMENTAL SCIENCES↗

Modeling of plasma turbulence and transport in the Large Plasma Device

Numerical simulation of plasma turbulence in the Large Plasma Device (LAPD) [W. Gekelman, H. Pfister, Z. Lucky et al., Rev. Sci. Instrum. 62, 2875 (1991)] is presented. The model, implemented in the BOUndary Turbulence code [M. Umansky, X. Xu, B. Dudson et al., Contrib. Plasma Phys. 180, 887 (2009)], includes three-dimensional (3D) collisional fluid equations for plasma density, electron parallel momentum, and current continuity, and also includes the effects of ion-neutral collisions. In nonlinear simulations using measured LAPD density profiles but assuming constant temperature profile for simplicity, self-consistent evolution of instabilities and nonlinearly generated zonal flows results in a saturated turbulent state. Comparisons of these simulations with measurements in LAPD plasmas reveal good qualitative and reasonable quantitative agreement, in particular in frequency spectrum, spatial correlation, and amplitude probability distribution function of density fluctuations. For comparison with LAPD measurements, the plasma density profile in simulations is maintained either by direct azimuthal averaging on each time step, or by adding particle source/sink function. The inferred source/sink values are consistent with the estimated ionization source and parallel losses in LAPD. These simulations lay the groundwork for more a comprehensive effort to test fluid turbulence simulation against LAPD data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Synthesis, Growth, Spectral and Optical Properties of Glycinyl Urea Single Crystal

Single crystals of Glycinyl Urea were grown from aqueous solution by slow evaporation technique at room temperature. The cell parameters of the grown crystals were estimated by Single X-ray diffraction studies. The functional groups present in the grown crystals were ascertained using FTIR spectrum analysis. UV-visible transmittance spectrum was recorded to study the optical transparency of the grown crystal. The non-linear optical property has been tested by Kurtz powder technique.

36 MATERIALS SCIENCE↗

Observations of thermally excited ferromagnetic resonance on spin torque oscillators having a perpendicularly magnetized free layer

Measurements of thermally excited ferromagnetic resonance were performed on spin torque oscillators having a perpendicularly magnetized free layer and in-plane magnetized reference layer (abbreviated as PMF-STO in the following) for the purpose of obtaining magnetic properties in the PMF-STO structure. The measured spectra clearly showed a large main peak and multiple smaller peaks on the high frequency side. A Lorentzian fit on the main peak yielded Gilbert damping factor of 0.0041. The observed peaks moved in proportion to the out-of-plane bias field. From the slope of the main peak frequency as a function of the bias field, Lande g factor was estimated to be about 2.13. The mode intervals showed a clear dependence on the diameter of the PMF-STOs, i.e., intervals are larger for a smaller diameter. These results suggest that the observed peaks should correspond to eigenmodes of lateral spin wave resonance in the perpendicularly magnetized free layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

One-step synthesis of titanium oxide nanocrystal- rutile by hydrothermal method

Pure rutile phase titanium oxides (TiO{sub 2}) nanocrystals were synthesized via hydrothermal method with titanium tetrachloride (TiCl{sub 4}) and water (H{sub 2}O) treated in an autoclave. The particle size and phase assemblages were characterized using Scanning electron microscopy (SEM) and X-ray diffraction (XRD) respectively. Band gap energy (E{sub g}) of the nanocrystals was estimated from the Ultra violet – visible light (UV-vis) absorption spectra. It was demonstrated that TiO{sub 2} nanocrystals can be prepared through increasing of temperature and period of treatment. It is believed that the presence of acid chloride (HCl) as by-product during the hydrolysis played an important role in controlling the growth of morphology and crystal structures. The E{sub g} of the samples were estimated from the plot of modified Kubelka-Munk function were in the range of 3.04 – 3.26eV for the samples synthesized at temperature ranging from 50 to 200°C for 16 hours.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterization of MBE-grown InAlN/GaN heterostructure valence band offsets with varying In composition

Angle-resolved X-ray photoelectron spectroscopy (XPS) is used in this work to experimentally determine the valence band offsets of molecular beam epitaxy (MBE)-grown InAlN/GaN heterostructures with varying indium composition. We find that the internal electric field resulting from polarization must be taken into account when analyzing the XPS data. Valence band offsets of 0.12 eV for In{sub 0.18}Al{sub 0.82}N, 0.15 eV for In{sub 0.17}Al{sub 0.83}N, and 0.23 eV for In{sub 0.098}Al{sub 0.902}N with GaN are obtained. The results show that a compositional-depended bowing parameter is needed in order to estimate the valence band energies of InAlN as a function of composition in relation to those of the binary endpoints, AlN and InN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Structure and dynamics of water and lipid molecules in charged anionic DMPG lipid bilayer membranes

Molecular dynamics simulations have been used to investigate the influence of the valency of counter-ions on the structure of freestanding bilayer membranes of the anionic 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG) lipid at 310 K and 1 atm. At this temperature, the membrane is in the fluid phase with a monovalent counter-ion and in the gel phase with a divalent counter-ion. The diffusion constant of water as a function of its depth in the membrane has been determined from mean-square-displacement calculations. Also, calculated incoherent quasielastic neutron scattering functions have been compared to experimental results and used to determine an average diffusion constant for all water molecules in the system. On extrapolating the diffusion constants inferred experimentally to a temperature of 310 K, reasonable agreement with the simulations is obtained. However, the experiments do not have the sensitivity to confirm the diffusion of a small component of water bound to the lipids as found in the simulations. In addition, the orientation of the dipole moment of the water molecules has been determined as a function of their depth in the membrane. Previous indirect estimates of the electrostatic potential within phospholipid membranes imply an enormous electric field of 10{sup 8}–10{sup 9} V m{sup −1}, which is likely to have great significance in controlling the conformation of translocating membrane proteins and in the transfer of ions and molecules across the membrane. We have calculated the membrane potential for DMPG bilayers and found ∼1 V (∼2 ⋅ 10{sup 8} V m{sup −1}) when in the fluid phase with a monovalent counter-ion and ∼1.4 V (∼2.8 ⋅ 10{sup 8} V m{sup −1}) when in the gel phase with a divalent counter-ion. The number of water molecules for a fully hydrated DMPG membrane has been estimated to be 9.7 molecules per lipid in the gel phase and 17.5 molecules in the fluid phase, considerably smaller than inferred experimentally for 1,2-dimyristoyl-sn-glycero-3-phosphorylcholine (DMPC) membranes but comparable to the number inferred for 1,2-dilauroyl-sn-glycero-3-phosphoethanolamine (DLPE) membranes. Some of the properties of the DMPG membrane are compared with those of the neutral zwitterionic DMPC bilayer membrane at 303 K and 1 atm, which is the same reduced temperature with respect to the gel-to-fluid transition temperature as 310 K is for the DMPG bilayer membrane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the posterior variance of the MFGP, our framework naturally enables uncertainty quantification, providing estimates of confidence in the predictions. We used density functional theory as high-fidelity prediction, while a ML interatomic potential is used as low-fidelity prediction. Practical materials’ design efficiency is demonstrated by reproducing the ternary composition dependence of a quantity of interest (bulk modulus) across the full aluminum–niobium–titanium ternary random alloy composition space. The MFGP is then coupled to a Bayesian optimization procedure, and the computational efficiency of this approach is demonstrated by performing an on-the-fly search for the global optimum of bulk modulus in the ternary composition space. The framework presented in this manuscript is the first application of MFGP to atomistic materials simulations fusing predictions between density functional theory and classical interatomic potential calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reconstruction and uncertainty quantification of lattice Hamiltonian model parameters from observations of microscopic degrees of freedom

The emergence of scanning probe and electron beam imaging techniques has allowed quantitative studies of atomic structure and minute details of electronic and vibrational structure on the level of individual atomic units. These microscopic descriptors, in turn, can be associated with local symmetry breaking phenomena, representing the stochastic manifestation of the underpinning generative physical model. In this work, we explore the reconstruction of exchange integrals in the Hamiltonian for a lattice model with two competing interactions from observations of microscopic degrees of freedom and establish the uncertainties and reliability of such analysis in a broad parameter-temperature space. In contrast to other approaches, we specifically specify a loss function inherent to thermodynamic systems and utilize it to estimate uncertainty in simulated realizations of different models. As an ancillary task, we develop a machine learning approach based on histogram clustering to predict phase diagrams efficiently using a reduced descriptor space. We further demonstrate that reconstruction is possible well above the phase transition and in the regions of parameter space when the macroscopic ground state of the system is poorly defined due to frustrated interactions. This suggests that this approach can be applied to the traditionally complex problems of condensed matter physics such as ferroelectric relaxors and morphotropic phase boundary systems, spin and cluster glasses, and quantum systems once the local descriptors linked to the relevant physical behaviors are known.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

BINARY YORP EFFECT AND EVOLUTION OF BINARY ASTEROIDS

The rotation states of kilometer-sized near-Earth asteroids are known to be affected by the Yarkevsky O'Keefe-Radzievskii-Paddack (YORP) effect. In a related effect, binary YORP (BYORP), the orbital properties of a binary asteroid evolve under a radiation effect mostly acting on a tidally locked secondary. The BYORP effect can alter the orbital elements over {approx}10{sup 4}-10{sup 5} years for a D{sub p} = 2 km primary with a D{sub s} = 0.4 km secondary at 1 AU. It can either separate the binary components or cause them to collide. In this paper, we devise a simple approach to calculate the YORP effect on asteroids and the BYORP effect on binaries including J{sub 2} effects due to primary oblateness and the Sun. We apply this to asteroids with known shapes as well as a set of randomly generated bodies with various degrees of smoothness. We find a strong correlation between the strengths of an asteroid's YORP and BYORP effects. Therefore, statistical knowledge of one could be used to estimate the effect of the other. We show that the action of BYORP preferentially shrinks rather than expands the binary orbit and that YORP preferentially slows down asteroids. This conclusion holds for the two extremes of thermal conductivities studied in this work and the assumption that the asteroid reaches a stable point, but may break down for moderate thermal conductivity. The YORP and BYORP effects are shown to be smaller than could be naively expected due to near cancellation of the effects at small scales. Taking this near cancellation into account, a simple order-of-magnitude estimate of the YORP and BYORP effects as a function of the sizes and smoothness of the bodies is calculated. Finally, we provide a simple proof showing that there is no secular effect due to absorption of radiation in BYORP.

79 ASTRONOMY AND ASTROPHYSICS↗

The FUR to near-IR morphologies of luminous infrared galaxies in the goals sample

We compare the morphologies of a sample of 20 luminous infrared galaxies (LIRGs) from the Great Observatories All-sky LIRG Survey (GOALS) in the FUV, B, I, and H bands, using the Gini (G) and M{sub 20} parameters to quantitatively estimate the distribution and concentration of flux as a function of wavelength. Hubble Space Telescope (HST) images provide an average spatial resolution of ∼80 pc. While our LIRGs can be reliably classified as mergers across the entire range of wavelengths studied here, there is a clear shift toward more negative M{sub 20} (more bulge-dominated) and a less significant decrease in G values at longer wavelengths. We find no correlation between the derived FUV G-M{sub 20} parameters and the global measures of the IR to FUV flux ratio (IRX). Given the fine resolution in our HST data, this suggests either that the UV morphology and IRX are correlated on very small scales, or that the regions emitting the bulk of the IR emission emit almost no FUV light. We use our multi-wavelength data to simulate how merging LIRGs would appear from z∼0.5–3 in deep optical and near-infrared images such as the Hubble Ultra-Deep Field, and use these simulations to measure the G-M{sub 20} at these redshifts. Our simulations indicate a noticeable decrease in G, which flattens at z⩾2 by as much as 40%, resulting in mis-classifying our LIRGs as disk-like, even in the rest-frame FUV. The higher redshift values of M{sub 20} for the GOALS sources do not appear to change more than about 10% from the values at z∼0. The change in G-M{sub 20} is caused by the surface brightness dimming of extended tidal features and asymmetries, and also the decreased spatial resolution which reduced the number of individual clumps identified. This effect, seen as early as z∼0.5, could easily lead to an underestimate of the number of merging galaxies at high-redshift in the rest-frame FUV.

79 ASTRONOMY AND ASTROPHYSICS↗

THE IMPACT OF NON-EQUIPARTITION ON COSMOLOGICAL PARAMETER ESTIMATION FROM SUNYAEV-ZEL'DOVICH SURVEYS

The collisionless accretion shock at the outer boundary of a galaxy cluster should primarily heat the ions instead of electrons since they carry most of the kinetic energy of the infalling gas. Near the accretion shock, the density of the intracluster medium is very low and the Coulomb collisional timescale is longer than the accretion timescale. Electrons and ions may not achieve equipartition in these regions. Numerical simulations have shown that the Sunyaev-Zel'dovich observables (e.g., the integrated Comptonization parameter Y) for relaxed clusters can be biased by a few percent. The Y versus mass relation can be biased if non-equipartition effects are not properly taken into account. Using a set of hydrodynamical simulations we have developed, we have calculated three potential systematic biases in the Y versus mass relations introduced by non-equipartition effects during the cross-calibration or self-calibration when using the galaxy cluster abundance technique to constraint cosmological parameters. We then use a semi-analytic technique to estimate the non-equipartition effects on the distribution functions of Y (Y functions) determined from the extended Press-Schechter theory. Depending on the calibration method, we find that non-equipartition effects can induce systematic biases on the Y functions, and the values of the cosmological parameters {Omega}{sub 8}, {sigma}{sub 8}, and the dark energy equation of state parameter w can be biased by a few percent. In particular, non-equipartition effects can introduce an apparent evolution in w of a few percent in all of the systematic cases we considered. Techniques are suggested to take into account the non-equipartition effect empirically when using the cluster abundance technique to study precision cosmology. We conclude that systematic uncertainties in the Y versus mass relation of even a few percent can introduce a comparable level of biases in cosmological parameter measurements.

79 ASTRONOMY AND ASTROPHYSICS↗

THE SIZE AND ORIGIN OF METAL-ENRICHED REGIONS IN THE INTERGALACTIC MEDIUM FROM SPECTRA OF BINARY QUASARS

We present tomography of the circum-galactic metal distribution at redshift 1.7-4.5 derived from echellete spectroscopy of binary quasars. We find C IV systems at similar redshifts in paired sightlines more often than expected for sightline-independent redshifts. As the separation of the sightlines increases from 36 kpc to 907 kpc, the amplitude of this clustering decreases. At the largest separations, the C IV systems cluster similar to the Lyman-break galaxies studied by Adelberger et al. in 2005. The C IV systems are significantly less correlated than these galaxies, however, at separations less than R{sub 1} {approx_equal} 0.42 {+-} 0.15 h {sup -1} comoving Mpc. Measured in real space, i.e., transverse to the sightlines, this length scale is significantly smaller than the break scale estimated previously from the line-of-sight correlation function in redshift space by Scannapieco et al. in 2006. Using a simple model, we interpret the new real-space measurement as an indication of the typical physical size of enriched regions. We adopt this size for enriched regions and fit the redshift-space distortion in the line-of-sight correlation function. The fitted velocity kick is consistent with the peculiar velocity of galaxies as determined by the underlying mass distribution and places an upper limit on the average outflow (or inflow) speed of metals. The implied timescale for dispersing metals is larger than the typical stellar ages of Lyman-break galaxies, and we argue that enrichment by galaxies at z {>=} 4.3 played a greater role in dispersing metals. To further constrain the growth of enriched regions, we discuss empirical constraints on the evolution of the C IV correlation function with cosmic time. This study demonstrates the potential of tomography for measuring the metal enrichment history of the circum-galactic medium.

79 ASTRONOMY AND ASTROPHYSICS↗

A BOUND ON THE LIGHT EMITTED DURING THE THERMALLY PULSING ASYMPTOTIC GIANT BRANCH PHASE

The integrated luminosity of the thermally pulsing asymptotic giant branch (TP-AGB) phase is a major uncertainty in stellar population synthesis models. We revise the white dwarf initial-final mass relation (IFMR), incorporating the latest composition and distance measurements for several clusters. Using this IFMR and stellar interiors models, we demonstrate that a significant fraction of the core mass growth for intermediate (1.5 < M{sub sun} < 6) mass stars must take place during the TP-AGB phase. This conclusion holds using models both with and without convective overshoot. We find evidence that the peak fractional core mass contribution for TP-AGB stars is {approx}20% and occurs for stars between 2 M{sub sun} and 3.5 M{sub sun}. Using a simple fuel consumption argument we couple this core mass increase to a lower limit on the TP-AGB phase energy output. We demonstrate that the current TP-AGB models of Pietrinferni et al. and Bertelli et al. systematically grow the core less than we require while the latter predict sufficient integrated light. Our calculated lower bound, coupled with chemical evolution constraints, may provide an upper limit to the integrated luminosity of stars in the TP-AGB phase. Alternatively, a robust measurement of the emitted light in this phase and our constraints could set strong constraints on helium enrichment from TP-AGB stars. We estimate the yields predicted by current models as a function of initial mass. Implications for stellar population studies and prospects for improvements are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

PREDICTION OF THE PROTON-TO-TOTAL TURBULENT HEATING IN THE SOLAR WIND

This paper employs a recent turbulent heating prescription to predict the ratio of proton-to-total heating due to the kinetic dissipation of Alfvenic turbulence as a function of heliocentric distance. Comparing to a recent empirical estimate for this turbulent heating ratio in the high-speed solar wind, the prediction shows good agreement with the empirical estimate for R {approx}> 0.8 AU, but predicts less ion heating than the empirical estimate at smaller heliocentric radii. At these smaller radii, the turbulent heating prescription, calculated in the gyrokinetic limit, fails because the turbulent cascade is predicted to reach the proton cyclotron frequency before Landau damping terminates the cascade. These findings suggest that the turbulent cascade can reach the proton cyclotron frequency at R {approx}< 0.8 AU, leading to a higher level of proton heating than predicted by the turbulent heating prescription in the gyrokinetic limit. At larger heliocentric radii, R {approx}> 0.8 AU, this turbulent heating prescription contains all of the necessary physical mechanisms needed to reproduce the empirically estimated proton-to-total heating ratio.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

TURBULENT CONVECTION MODEL IN THE OVERSHOOTING REGION. II. THEORETICAL ANALYSIS

Turbulent convection models (TCMs) are thought to be good tools to deal with the convective overshooting in the stellar interior. However, they are too complex to be applied to calculations of stellar structure and evolution. In order to understand the physical processes of the convective overshooting and to simplify the application of TCMs, a semi-analytic solution is necessary. We obtain the approximate solution and asymptotic solution of the TCM in the overshooting region, and find some important properties of the convective overshooting. (1) The overshooting region can be partitioned into three parts: a thin region just outside the convective boundary with high efficiency of turbulent heat transfer, a power-law dissipation region of turbulent kinetic energy in the middle, and a thermal dissipation area with rapidly decreasing turbulent kinetic energy. The decaying indices of the turbulent correlations k, u{sub r}'T'-bar, and T'T'-bar are only determined by the parameters of the TCM, and there is an equilibrium value of the anisotropic degree {omega}. (2) The overshooting length of the turbulent heat flux u{sub r}'T'-bar is about 1H{sub k} (H{sub k} = |dr/dln k|). (3) The value of the turbulent kinetic energy at the convective boundary k{sub C} can be estimated by a method called the maximum of diffusion. Turbulent correlations in the overshooting region can be estimated by using k{sub C} and exponentially decreasing functions with the decaying indices.

79 ASTRONOMY AND ASTROPHYSICS↗

COMPLETENESS OF IMAGING SURVEYS FOR ECCENTRIC EXOPLANETS

The detection of exoplanets through direct imaging has produced numerous new positive identifications in recent years. The technique is biased toward planets at wide separations due to the difficulty in removing the stellar signature at small angular separations. Planets in eccentric orbits will thus move in and out of the detectable region around a star as a function of time. Here we use the known diversity of orbital eccentricities to determine the range of orbits that may lie beneath the detection threshold of current surveys. We quantify the percentage of the orbit that yields a detectable signature as a function of semimajor axis, eccentricity, and orbital inclination and estimate the fraction of planets which likely remain hidden by the flux of the host star.

79 ASTRONOMY AND ASTROPHYSICS↗

JET LUMINOSITY FROM NEUTRINO-DOMINATED ACCRETION FLOWS IN GAMMA-RAY BURSTS

A hyperaccretion disk formed around a stellar-mass black hole is a plausible model for the central engine that powers gamma-ray bursts (GRBs). If the central black hole rotates and a poloidal magnetic field threads its horizon, a powerful relativistic jet may be driven by a process resembling the Blandford-Znajek (BZ) mechanism. We estimate the luminosity of such a jet as a function of mass accretion rate and other accretion parameters assuming that the poloidal magnetic field strength is comparable to the inner accretion disk pressure. We show that the jet efficiency attains its maximal value when the accretion flow is cooled via optically thin neutrino emission. The jet luminosity is much larger than the energy deposition through neutrino-antineutrino annihilation ({nu} {nu}-bar {yields}e{sup +}e{sup -}) provided that the black hole is spinning rapidly enough. When the accretion rate onto a rapidly spinning black hole is larger than 0.003-0.01 M{sub Sun} s{sup -1}, the disk becomes optically thin to neutrinos, its pressure increases and the jet luminosity is sufficient to drive a GRB. The transition of the accretion rate above and below this limiting value may cause the large variability observed in GRB.

79 ASTRONOMY AND ASTROPHYSICS↗