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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

ODIN: Probing the LAE Ly α Luminosity Function across Cosmic Time and Different Environments

The ubiquity and relative ease of discovery make 2 ≲ z ≲ 5 Lyα emitting galaxies (LAEs) ideal tracers for large-scale structure of the distant Universe. In addition, because Lyα is a resonance line, but frequently observed at large equivalent width, it is potentially a probe of galaxy evolution. The LAE Lyα luminosity function (LF) is an essential measurement for making progress on both of these topics. Although several studies have computed the LAE LF, very few have delved into how the function varies with environment. The large area and depth of the One-hundred-deg 2 DECam Imaging in Narrowbands (ODIN) survey makes such measurements possible at the cosmic noon redshifts of z ∼ 2.4, 3.1, and 4.5. In this initial work, we present algorithms needed to rigorously compute the LAE LF, and test them on the ∼16,000 ODIN LAEs found in the extended COSMOS field. Using these limited samples, we find weak evidence that protocluster environments suppress the numbers of faint LAEs compared to the field. We also find that the LF decreases in number density and evolves towards a steeper faint-end slope over cosmic time from z ∼ 4.5 to z ∼ 2.4.

Lyman-alpha galaxies↗
DOE OSTI2016

Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Numerical Implementation of Time-Dependent Density Functional Theory for Extended Systems in Extreme Environments

In recent years, DFT-MD has been shown to be a useful computational tool for exploring the properties of WDM. These calculations achieve excellent agreement with shock compression experiments, which probe the thermodynamic parameters of the Hugoniot state. New X-ray Thomson Scattering diagnostics promise to deliver independent measurements of electronic density and temperature, as well as structural information in shocked systems. However, they require the development of new levels of theory for computing the associated observables within a DFT framework. The experimentally observable x-ray scattering cross section is related to the electronic density-density response function, which is obtainable using TDDFT - a formally exact extension of conventional DFT that describes electron dynamics and excited states. In order to develop a capability for modeling XRTS data and, more generally, to establish a predictive capability for first principles simulations of matter in extreme conditions, real-time TDDFT with Ehrenfest dynamics has been implemented in an existing PAW code for DFT-MD calculations. The purpose of this report is to record implementation details and benchmarks as the project advances from software development to delivering novel scientific results. Results range from tests that establish the accuracy, efficiency, and scalability of our implementation, to calculations that are verified against accepted results in the literature. Aside from the primary XRTS goal, we identify other more general areas where this new capability will be useful, including stopping power calculations and electron-ion equilibration.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2015

Initial Sensorimotor and Cardiovascular Data Acquired from Soyuz Landings: Establishing a Functional Performance Recovery Time Constant

INTRODUCTION Testing of crew responses following long-duration flights has not been previously possible until a minimum of more than 24 hours after landing. As a result, it has not been possible to determine the trend of the early recovery process, nor has it been possible to accurately assess the full impact of the decrements associated with long-duration flight. To overcome these limitations, both the Russian and U.S. programs have implemented joint testing at the Soyuz landing site. This International Space Station research effort has been identified as the functional Field Test, and represents data collect on NASA, Russian, European Space Agency, and Japanese Aerospace Exploration Agency crews. RESEARCH The primary goal of this research is to determine functional abilities associated with long-duration space flight crews beginning as soon after landing as possible on the day of landing (typically within 1 to 1.5 hours). This goal has both sensorimotor and cardiovascular elements. To date, a total of 15 subjects have participated in a 'pilot' version of the full 'field test'. The full version of the 'field test' will assess functional sensorimotor measurements included hand/eye coordination, standing from a seated position (sit-to-stand), walking normally without falling, measurement of dynamic visual acuity, discriminating different forces generated with the hands (both strength and ability to judge just noticeable differences of force), standing from a prone position, coordinated walking involving tandem heel-to-toe placement (tested with eyes both closed and open), walking normally while avoiding obstacles of differing heights, and determining postural ataxia while standing (measurement of quiet stance). Sensorimotor performance has been obtained using video records, and data from body worn inertial sensors. The cardiovascular portion of the investigation has measured blood pressure and heart rate during a timed stand test in conjunction with postural ataxia testing (quiet stance sway) as well as cardiovascular responses during sensorimotor testing on all of the above measures. We have also collected motion sickness data associated with each of the postflight tests. When possible rudimentary cerebellar assessment was undertaken. In addition to the immediate post-landing collection of data, postflight data has been acquired twice more within 24 hours after landing and measurements continue until sensorimotor and cardiovascular responses have returned to preflight normative values (approximately 60 days postflight). SUMMARY The level of functional deficit observed in the crew tested to date is more severe than expected, clearly triggered by the acquisition of gravity loads immediately after landing when the demands for crew intervention in response to emergency operations will be greatest. Measureable performance parameters such as ability to perform a seat egress, recover from a fall or the ability to see clearly when walking, and related physiologic data (orthostatic responses) are required to provide an evidence base for characterizing programmatic risks and the degree of variability among crewmembers for exploration missions where the crew will be unassisted after landing. Overall, these early functional and related physiologic measurements will allow the estimation of nonlinear sensorimotor and cardiovascular recovery trends that have not been previously captured.

Reschke, M. F.↗
DOE OSTI2016

The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO{sub 2} core-shell nano-crystals: A (time dependent)density functional theory study

Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO{sub 2} core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si{sup n+}, n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. In this work, Si-SiO{sub 2} NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO{sub 2} transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

Functional Data Analysis of Spaceflight-Induced Changes in Coordination and Phase in Head Pitch Acceleration During Treadmill Walking

Astronauts returning from spaceflight experience neurovestibular disturbances during head movements and attempt to mitigate them by limiting head motion. Analyses to date of the head movements made during walking have concentrated on amplitude and variability measures extracted from ensemble averages of individual gait cycles. Phase shifts within each gait cycle can be determined by functional data analysis through the computation of time-warping functions. Large, localized variations in the timing of peaks in head kinematics may indicate changes in coordination. The purpose of this study was to determine timing changes in head pitch acceleration of astronauts during treadmill walking before and after flight. Six astronauts (5M/1F; age = 43.5+/-6.4yr) participated in the study. Subjects walked at 1.8 m/sec (4 mph) on a motorized treadmill while reading optotypes displayed on a computer screen 4 m in front of their eyes. Three-dimensional motion of the subject s head was recorded with an Inertial Measurement Unit (IMU) device. Data were recorded twice before flight and four times after landing. The head pitch acceleration was calculated by taking the time derivative of the pitch velocity data from the IMU. Data for each session with each subject were time-normalized into gait cycles, then registered to align significant features and create a mean curve. The mean curves of each postflight session for each subject were re-registered based on their preflight mean curve to create time-warping functions. The root mean squares (RMS) of these warping functions were calculated to assess the deviation of head pitch acceleration mean curves in each postflight session from the preflight mean curve. After landing, most crewmembers exhibited localized shifts within their head pitch acceleration regimes, with the greatest deviations in RMS occurring on landing day or 1 day after landing. These results show that the alteration of head pitch coordination due to spaceflight may be assessed using an analysis of time-warping functions.

Miller, Christopher↗
DOE OSTI2024

Time-dependent density functional theory with the orthogonal projector augmented wave method

The projector augmented wave (PAW) method of Blöchl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic energy cutoffs and larger grid spacing at the cost of having to solve for non-orthogonal wavefunctions. We earlier developed orthogonal PAW (OPAW) to allow the use of PAW when orthogonal wavefunctions are required. In OPAW, the pseudo wavefunctions are transformed through the efficient application of powers of the PAW overlap operator with essentially no extra cost compared to NCPP methods. Previously, we applied OPAW to DFT. Here, we take the first step to make OPAW viable for post-DFT methods by implementing it in real-time time-dependent (TD) DFT. Using fourth-order Runge–Kutta for the time-propagation, we compare calculations of absorption spectra for various organic and biological molecules and show that very large grid spacings are sufficient, 0.6–0.7 bohr in OPAW-TDDFT rather than the 0.4–0.5 bohr used in traditional NCPP-TDDFT calculations. This reduces the memory and propagation costs by around a factor of 3. Our method would be directly applicable to any post-DFT methods that require time-dependent propagations such as the GW approximation and the Bethe–Salpeter equation.

Chemistry↗
DOE OSTI2019

Time-Dependent Density Functional Theory for Fermionic Superfluids: From Cold Atomic Gases - To Nuclei and Neutron Stars Crust

We report in cold atoms and in the crust of neutron stars, the pairing gap can reach values comparable with the Fermi energy. While in nuclei the neutron gap is smaller, it is still of the order of a few percent of the Fermi energy. The pairing mechanism in these systems is due to short range attractive interactions between fermions and the size of the Cooper pair is either comparable to the inter-particle separation or it can be as big as a nucleus, which is still relatively small in size. Such a strong pairing gap is the result of the superposition of a very large number of particle–particle configurations, which contribute to the formation of the Cooper pairs. These systems have been shown to be the host of a large number of remarkable phenomena, in which the large magnitude of the pairing gap plays an essential role: quantum shock waves, quantum turbulence, Anderson–Bogoliubov–Higgs mode, vortex rings, domain walls, soliton vortices, vortex pinning in neutron star crust, unexpected dynamics of fragmented condensates and role of pairing correlations in collisions on heavy-ions, Larkin–Ovchinnikov phase as an example of a Fermi supersolid, role of pairing correlations in controlling the dynamics of fissioning nuclei.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Moments of Ioffe time parton distribution functions from non-local matrix elements

Here, we examine the relation of moments of parton distribution functions to matrix elements of non-local operators computed in lattice quantum chromodynamics. We argue that after the continuum limit is taken, these non-local matrix elements give access to moments that are finite and can be matched to those defined in the MS¯ scheme. We demonstrate this fact with a numerical computation of moments through non-local matrix elements in the quenched approximation and we find that these moments are in agreement with the moments obtained from direct computations of local twist-2 matrix elements in the quenched approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Residence time distribution in a structured packing unit for monitoring aerosol emissions

Solvent absorption in a structured packed column has been demonstrated as a viable option for post-combustion carbon capture. Amine emissions in the form of aerosol particles pose a major challenge that severely impacts the separation efficiency of the packed column. The aerosol particles quickly achieve the motion of the gas flow. In this context, residence time distribution (RTD) of the gaseous phase will provide insights for managing aerosol particles, thereby controlling amine loss in the packed column. Computational fluid dynamics (CFD) modeling of such columns is a multiscale problem because of a wide range of disparity in length scales. Accordingly, three-dimensional CFD simulations in the representative elementary unit of a structured packing are conducted using OpenFOAM. The RTD is analyzed in terms of residence time distribution function, mean residence time, and variance. Effects of the diffusivity and flow rates on RTD are extensively studied, and the dispersion coefficient is calculated using a one-dimensional axial dispersion model. Furthermore, RTDs computed in a smaller domain are extrapolated to a larger domain using a convolution integral. The computed and corresponding CFD models derived from the convolution integral match well at different flow rates and domain sizes. A comparison of RTD among different packing designs also is presented at a fixed number of repeating units and different flow rates.

structured packings, residence time distribution↗
DOE OSTI2020

Characterization of nitrogen-containing species produced from nitric acid/water systems

The speciation of gases formed in the vapor phase above HNO 3 -H 2 O mixtures at room temperature is measured and characterized using Fourier-transform infrared (FTIR) spectroscopy. Although studies of speciation of compounds have been performed in the solution phase, in this study we focus solely on the gas phase species formed over HNO 3 -H 2 O mixtures and their concentrations as a function of time. The nitric acid concentration in the experiments range from 14 to 4 M. The NO 2 , NO, and N 2 O (collectively known at NOx) gases are measured by FTIR at 1585, 1850, and 2208 wavenumbers, respectively. The concentrations of these NOx species ranges from 0 to 3 ppm and change over time as a function of acid concentration. Two purities of commercially available HNO 3 are used to prepare the HNO 3 -H 2 O mixtures. An analysis of thermodynamic data shows that the formation of NOx gases without the presence of a catalyst are thermodynamically favorable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗