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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Laser angle-resolved photoemission as a probe of initial state k z dispersion, final-state band gaps, and spin texture of Dirac states in the Bi 2 Te 3 topological insulator

Here, we have obtained angle-resolved photoemission (ARPES) spectra from single crystals of the topological insulator material Bi 2 Te 3 using tunable laser spectrometer. The spectra were collected for eleven different photon energies ranging from 5.57 to 6.70 eV for incident light polarized linearly along two different in-plane directions. Parallel first-principles, fully relativistic computations of photo-intensities were carried out using the experimental geometry within the framework of the one-step model of photoemission. Good overall accord between theory and experiment is used to gain insight into how properties of the initial and final state band structures as well as those of the topological surface states and their spin-textures are reflected in the laser-ARPES spectra. In conclusion, our analysis reveals that laser-ARPES is sensitive to both the initial state k z dispersion and the presence of delicate gaps in the final state electronic spectrum.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Estimating the state of a geophysical system with sparse observations: time delay methods to achieve accurate initial states for prediction

The problem of forecasting the behavior of a complex dynamical system through analysis of observational time-series data becomes difficult when the system expresses chaotic behavior and the measurements are sparse, in both space and/or time. Despite the fact that this situation is quite typical across many fields, including numerical weather prediction, the issue of whether the available observations are "sufficient" for generating successful forecasts is still not well understood. An analysis by Whartenby et al. (2013) found that in the context of the nonlinear shallow water equations on a β plane, standard nudging techniques require observing approximately 70 % of the full set of state variables. Here we examine the same system using a method introduced by Rey et al. (2014a), which generalizes standard nudging methods to utilize time delayed measurements. Here, we show that in certain circumstances, it provides a sizable reduction in the number of observations required to construct accurate estimates and high-quality predictions. In particular, we find that this estimate of 70 % can be reduced to about 33 % using time delays, and even further if Lagrangian drifter locations are also used as measurements.

58 GEOSCIENCES↗
DOE OSTI2017

Coherence Evolution and Transfer Supplemented by Sender’s Initial-State Restoring

The evolution of quantum coherences comes with a set of conservation laws provided that the Hamiltonian governing this evolution conserves the spin-excitation number. At that, coherences do not intertwist during the evolution. Using the transmission line and the receiver in the initial ground state we can transfer the coherences to the receiver without interaction between them, although the matrix elements contributing to each particular coherence intertwist in the receiver’s state. Therefore we propose a tool based on the unitary transformation at the receiver side to untwist these elements and thus restore (at least partially) the structure of the sender’s initial density matrix. A communication line with two-qubit sender and receiver is considered as an example of implementation of this technique.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1981

Do initial conditions matter? A comparison of model climatologies generated from different initial states

A coarse mesh (8 by 10) 7 layer global climate model was used to compute 15 months of meteorological history in two perpetual January experiments on a water planet (without continents) with a zonally symmetric climatological January sea surface temperature field. In the first of the two water planet experiments the initial atmospheric state was a set of zonal mean values of specific humidity, temperature, and wind at each latitude. In the second experiment the model was initialized with globally uniform mean values of specific humidity and temperature on each sigma level surface, constant surface pressure (1010 mb), and zero wind everywhere. A comparison was made of the mean January climatic states generated by the two water planet experiments. The first two months of each 15 January run were discarded, and 13 month averages were computed from months 3 through 15.

Spar, J.↗
NASA NTRSDate not supplied

T2M Forecasts at Subseasonal Leads: Do Different Soil Moisture Initial States Have Different Impacts?

Soil moisture (W) helps control evapotranspiration (ET), and ET variations can in turn have a distinct impact on 2-m air temperature (T2M), given that increases in evaporative cooling encourage reduced temperatures. Soil moisture is accordingly linked to T2M, and realistic soil moisture initialization has, in previous studies, been shown to improve the skill of subseasonal T2M forecasts. The relationship between soil moisture and evapotranspiration, however, is distinctly nonlinear, with ET tending to increase with soil moisture in drier conditions and to be insensitive to soil moisture variations in wetter conditions. Here, through an extensive analysis of subseasonal forecasts produced with a state-of-the-art seasonal forecast system, this nonlinearity is shown to imprint itself on T2M forecast error in the conterminous United States in two unique ways: (i) the T2M forecast bias (relative to independent observations) induced by a negative precipitation bias tends to be larger for dry initializations, and (ii) on average, the unbiased root-mean-square error (ubRMSE) tends to be larger for dry initializations. Such findings can aid in the identification of forecasts of opportunity; taken a step further, they suggest a pathway for improving bias correction and uncertainty estimation in subseasonal T2M forecasts by conditioning each on initial soil moisture state.

2-meter Temperature↗
DOE OSTI2016

Applying Bayesian parameter estimation to relativistic heavy-ion collisions: Simultaneous characterization of the initial state and quark-gluon plasma medium

We quantitatively estimate properties of the quark-gluon plasma created in ultrarelativistic heavy-ion collisions utilizing Bayesian statistics and a multiparameter model-to-data comparison. The study is performed using a recently developed parametric initial condition model, T R ENTo, which interpolates among a general class of particle production schemes, and a modern hybrid model which couples viscous hydrodynamics to a hadronic cascade.We calibrate the model to multiplicity, transverse momentum, and flow data and report constraints on the parametrized initial conditions and the temperature-dependent transport coefficients of the quark-gluon plasma. We show that initial entropy deposition is consistent with a saturation-based picture, extract a relation between the minimum value and slope of the temperature-dependent specific shear viscosity, and find a clear signal for a nonzero bulk viscosity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Above-threshold ionization in multicenter molecules: The role of the initial state

A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as “probes.” The recollision process in molecules is, however, very challenging to treat using ab initio approaches. Even for the simplest diatomic systems, such as , today's computational $H_2$ capabilities are not enough to give a complete description of the electron and nuclear dynamics initiated by a strong laser field. As a consequence, approximate qualitative descriptions are called to play an important role. In this paper we extend the work presented in Suárez et al. [N. Suárez, A. Chacón, J. A. Pérez-Hernández, J. Biegert, M. Lewenstein, and M. F. Ciappina, High-order-harmonic generation in atomic and molecular systems, Phys. Rev. A 95, 033415 (2017)] to three-center molecular targets. Additionally, we incorporate a more accurate description of the molecular ground state, employing information extracted from quantum chemistry software packages. This step forward allows us to include, in a detailed way, both the molecular symmetries and nodes present in the high-occupied molecular orbital. We are able, on the one hand, to keep our formulation as analytical as in the case of diatomics and, on the other hand, to still give a complete description of the underlying physics behind the above-threshold ionization process. The application of our approach to complex multicenter—with more than three centers—targets appears to be straightforward.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Correlations between flow and transverse momentum in Xe + Xe and Pb + Pb collisions at the LHC with the ATLAS detector: A probe of the heavy-ion initial state and nuclear deformation

The correlations between flow harmonics v n for n = 2, 3, and 4 and mean transverse momentum [p T ] in 129 Xe + 129 Xe and 208 Pb + 208 Pb collisions at $\sqrt{s}$ = 5.44 and 5.02 TeV, respectively, are measured using charged particles with the ATLAS detector. The correlations are potentially sensitive to the shape and size of the initial geometry, nuclear deformation, and initial momentum anisotropy. The effects from nonflow and centrality fluctuations are minimized, respectively, via a subevent cumulant method and an event-activity selection based on particle production at very forward rapidity. The v n -[p T ] correlations show strong dependencies on centrality, harmonic number n, p T , and pseudorapidity range. Current models qualitatively describe the overall centralityand system-dependent trends but fail to quantitatively reproduce all features of the data. In central collisions, where models generally show good agreement, the v 2 -[p T ] correlations are sensitive to the triaxiality of the quadruple deformation. Comparison of the model with the Pb + Pb and Xe + Xe data confirms that the 129 Xe nucleus is a highly deformed triaxial ellipsoid that has neither a prolate nor oblate shape. This provides strong evidence for a triaxial deformation of the 129 Xe nucleus from high-energy heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Short-lived metal-centered excited state initiates iron-methionine photodissociation in ferrous cytochrome c

Abstract The dynamics of photodissociation and recombination in heme proteins represent an archetypical photochemical reaction widely used to understand the interplay between chemical dynamics and reaction environment. We report a study of the photodissociation mechanism for the Fe(II)-S bond between the heme iron and methionine sulfur of ferrous cytochrome c . This bond dissociation is an essential step in the conversion of cytochrome c from an electron transfer protein to a peroxidase enzyme. We use ultrafast X-ray solution scattering to follow the dynamics of Fe(II)-S bond dissociation and 1 s 3 p (Kβ) X-ray emission spectroscopy to follow the dynamics of the iron charge and spin multiplicity during bond dissociation. From these measurements, we conclude that the formation of a triplet metal-centered excited state with anti-bonding Fe(II)-S interactions triggers the bond dissociation and precedes the formation of the metastable Fe high-spin quintet state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗