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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A comparative study of different methods for calculating electronic transition rates

We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi’s golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi’s golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Furthermore our results suggest that the nonequilibrium Fermi’s golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

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

Comparative study of alkali-vapour cells with alkane-, alkeneand 1-nonadecylbenzene-based antirelaxation wall coatings

The dependence of both longitudinal and transverse relaxation times of ground-state magnetic polarisation in alkali atoms on the coating temperature is experimentally studied for the first time in a rubidium-vapour cell with 1-nonadecylbenzene antirelaxation coating of inner walls. The comparison of these times with the relaxation times in a caesium-vapour cell with alkane wall coatings is presented. It is found that within the studied temperature range (294 – 340K) the transverse relaxation time decreases with increasing temperature of alkene and 1-nonadecylbenzene coatings. For the alkane coating such a dependence was not explicitly found. The longitudinal relaxation time begins to decrease in all cases when passing a certain critical temperature of the coating material. It is found that the unsaturated radical structure of the coating material molecules strongly affects its antirelaxation properties. (optical pumping)

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

A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study

Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica zeolite BEA over the wide temperature and pressure ranges. For both water and methanol, their adsorptive capacity increases with increasing pressure and decreasing temperature. The onset of methanol adsorption occurs at much lower pressures than water adsorption at all temperatures. Our GCMC simulation results also indicate that the adsorption isotherms of methanol exhibit a gradual change with pressure while water adsorption shows a sharp first-order phase transition at low temperatures. To explore the effects of Si/Al ratio on adsorption, a series of GCMC simulations of water and methanol adsorption in zeolites HBEA with Si/Al=7, 15, 31, 63 were performed. As the Si/Al ratio decreases, the onsets of both water and methanol adsorption dramatically shift to lower pressures. The type V isotherm obtained for water adsorption in hydrophobic BEA progressively changes to type I isotherm with decreasing Si/Al ratio in hydrophilic HBEA. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2018

A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases

Here, the Al–Sm system is selected as a model system to study the transition process from liquid and amorphous to crystalline states. In recent work, we have shown that, in addition to long-range translational periodicity, crystal structures display well-defined short-range local atomic packing motifs that transcends liquid, amorphous and crystalline states. In this paper, we investigate the longer range spatial packing of these short-range motifs by studying the interconnections of Sm–Sm networks in different amorphous and crystalline samples obtained from molecular dynamics simulations. In our analysis, we concentrate on Sm–Sm distances in the range ~5.0–7.2 Å, corresponding to Sm atoms in the second and third shells of Sm-centred clusters. We discover a number of empirical rules characterising the evolution of Sm networks from the liquid and amorphous states to associated metastable crystalline phases experimentally observed in the initial stages of devitrification of different amorphous samples. As direct simulation of glass formation is difficult because of the vast difference between experimental quench rates and what is achievable on the computer, we hope these rules will be helpful in building a better picture of structural evolution during glass formation as well as a more detailed description of phase selection and growth during devitrification.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparative study of helium bubbles in a Ti-Ta alloy and a Ti/Ta nanocomposite

Here, we investigated the size, density, and distribution of helium (He) bubbles in a Ti-Ta single-phase alloy and a Ti/Ta dual-phase nanocomposite using transmission electron microscopy. The Ti/Ta nanocomposite was fabricated via phase separation during high-temperature annealing of the single-phase Ti-Ta alloy. He ion implantation in the Ti-Ta single-phase alloy leads to the formation of nano-scale He bubbles (~1.7 nm in size, ~2.6×10 5 /μm 3 in volumetric density). He bubbles were found to segregate to grain boundaries. Under identical implantation conditions, numerous He bubbles also formed in the Ti/Ta nanocomposite. Closer inspection revealed that He bubbles in the Ti-rich phase are smaller and of higher volumetric density (~1.2 nm, ~8.4×10 5 /μm 3 ) than those in the Tarich phase (~3 nm, ~1.8×10 5 /μm 3 ) and the single-phase alloy. He bubbles were also observed to decorate phase boundaries, but they were generally smaller than those on grain boundaries. These results suggest that Ti/Ta phase boundaries are less conducive to the growth of large He bubbles than grain boundaries in the Ti-Ta single phase alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Comparative study of the dust particle population sampled during four consecutive campaigns in full-tungsten ASDEX Upgrade

Scanning electron microscopy images and energy-dispersive x-ray spectra were recorded for a total of about 4 x 10{sup 4} dust particles collected on the same position within the vacuum vessel via silicon wafers during four consecutive full-tungsten first wall campaigns of ASDEX Upgrade between 2007 and 2009. By careful analysis of the elemental composition and shape of the sampled particles, seven statistically relevant classes of dust were identified. The particle flux and area coverage of each class were normalized to the total plasma duration of each sampling period, revealing a high sensitivity of the dust composition to device conditioning. According to the present results, particles produced by arcing on divertor tiles with delaminated coatings were transported to the main chamber first wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Comparative study of plant responses to carbon-based nanomaterials with different morphologies

The relationship between the morphology of carbon-based nanomaterials (CBNs) and the specific response of plants exposed to CBNs has not been studied systematically. Here, we prove that CBNs with different morphologies can activate cell growth, germination, and plant growth. A tobacco cell culture growth was found to increase by 22%–46% when CBNs such as helical multi-wall carbon nanotubes (MWCNTs), few-layered graphene, long MWCNTs, and short MWCNTs were added to the growth medium at a concentration of 50 μg ml –1 . The germination of exposed tomato seeds, as well as the growth of exposed tomato seedlings, were significantly enhanced by the addition of all tested CBNs. The presence of CBNs inside exposed seeds was confirmed by transmission electron microscopy and Raman spectroscopy. The effects of helical MWCNTs on gene expression in tomato seeds and seedlings were investigated by microarray technology and real time-PCR. Helical MWCNTs affected a number of genes involved in cellular and metabolic processes and response to stress factors. It was shown that the expression of the tomato water channel gene in tomato seeds exposed to helical MWCNTs was upregulated. Furthermore, these established findings demonstrate that CBNs with different morphologies can cause the same biological effects and share similar mechanisms in planta .

36 MATERIALS SCIENCE↗
DOE OSTI2018

A comparative study of structural similarity and regularization for joint inverse problems governed by PDEs

Joint inversion refers to the simultaneous inference of multiple parameter fields from observations of systems governed by single or multiple forward models. In many cases these parameter fields reflect different attributes of a single medium and are thus spatially correlated or structurally similar. By imposing prior information on their spatial correlations via a joint regularization term, we seek to improve the reconstruction of the parameter fields relative to inversion for each field independently. One of the main challenges is to devise a joint regularization functional that conveys the spatial correlations or structural similarity between the fields while at the same time permitting scalable and efficient solvers for the joint inverse problem. We describe several joint regularizations that are motivated by these goals: a cross-gradient and a normalized cross-gradient structural similarity term, the vectorial total variation, and a joint regularization based on the nuclear norm of the gradients. Based on numerical results from three classes of inverse problems with piecewise-homogeneous parameter fields, we conclude that the vectorial total variation functional is preferable to the other methods considered. Besides resulting in good reconstructions in all experiments, it allows for scalable, efficient solvers for joint inverse problems governed by PDE forward models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Comparative study of perovskite-type scintillator materials CsCaI 3 and KCaI 3 via first-principles calculations

Several members of a large family of perovskite-like halides with a common chemical formula, ABX3 (A = monovalent, B = divalent, and X = halogen ion), are being investigated for their interesting properties and potential technological applications. CsCaI3 and KCaI3 are two such ionic compounds who are of interest in the quest for superior and cost-effective alternatives to NaI or CsI based scintillators. They are the subject of this first-principles based computational study. Both are wide-gap materials having primarily I 5p and Ca 3d characters near the valence and conduction band edges, respectively. Although built from [CaI6] octahedral motifs, structural differences between the two compounds is reflected in anisotropic electron effective mass and distinctive formation and migration of self-trapped holes. We discuss these properties as they relate to scintillation decay and proportional light yield.

Kang, Byungkyun↗
DOE OSTI2021

A comparative study of internal kink stability in EU DEMO designs with negative and positive triangularity

Abstract Internal kink (IK) instability is investigated for European demonstration fusion reactor (EU DEMO) plasmas in both negative triangularity (NT) and positive triangularity (PT) configurations. For NT plasmas, the IK becomes more unstable as an ideal conformal wall moves away from the plasma boundary, with the mode growth rate saturating at the wall radial location of about b / a = 1.5 , where a is the plasma minor radius and b the wall radial location. The plasma resistivity destabilizes the IK mode. The effect of sub-sonic toroidal plasma flow is sufficiently weak and can thus be ignored for these EU DEMO equilibria. These results are consistent with those for PT plasmas, albeit with larger mode growth rate in the NT configuration. Both perturbative and self-consistent magneto-hydrodynamic (MHD)-kinetic hybrid calculations predict (partial) stabilization of the IK modes in both NT and PT configurations, with inclusion of various kinetic contributions. Precessional drift motion of trapped fusion-born alphas in EU DEMO produces weak stabilization to the IK mode. Stronger stabilization occurs with the toroidal precession of trapped thermal particles (ions and electrons) and the bounce-transit motion of thermal ions. The stabilization is similar between the NT and PT configurations, due to the similarity of the mode eigenfunction (occupying a nearly circular region in the plasma core) despite the sign difference in the triangularity. The non-perturbative MHD-kinetic hybrid model predicts much less stabilization of the mode than the perturbative model, primarily due to the self-consistent determination of the mode eigenvalue in the former. Generally, no significant difference in the IK mode stability is found between the NT and PT plasmas in EU DEMO.

Physics↗
DOE OSTI2024

Comparative study of boron and neon injections on divertor heat fluxes using SOLPS-ITER simulations

Here, based on the EAST equilibrium, the effects of boron (B) and neon (Ne) injected at different locations on the target heat load, and the distributions of B and Ne particles were investigated by transport code SOLPS-ITER. It was found that the B injection was more sensitive to the injection location for heat flux control than impurity Ne. The high electron and ion densities near the inner target in the discharge with impurity B injected from over X-point (R 1 ) led to plasma detachment only at the inner target, and the localized B ions in the cases with injection from outer target location (R 2 ) and upstream location (R 3 ) led to far-SOL detachment at the outer target, but not at the inner target. In contrast, for Ne, the spatial distributions of Ne ions and electrons were found to be similar in all the cases at the three injection locations, and the detached plasma was achieved at the inner target and the electron temperature was reduced at the outer target. For locations R 2 and R 3 , impurity B showed a more pronounced effect on the heat flux at the far-SOL of the outer target. Further analysis indicated that Ne atoms came mainly from the recycling sources, whereas B atoms came mainly from injection, and that their distinct atomic distributions resulted from the difference in the ionization threshold and ionization mean free path. In addition, the radiation proportion of B in the divertor region was larger than that of Ne when the total radiation power was similar, which suggests that B has less influence on the core region.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Distance between quantum states in the presence of initial qubit-environment correlations: A comparative study

The time evolution of the trace distance between two states of an open quantum system may increase due to initial system-environment correlations, thus exhibiting a breakdown of distance contractivity of the reduced dynamics. We analyze how the time evolution of the distance depends on the chosen distance measure. Here we elucidate the behavior of the trace distance, the Hilbert-Schmidt distance, the Bures distance, the Hellinger distance, and the quantum Jensen-Shannon divergence for two system-environment setups, namely a qubit bilinearly coupled to an infinite and a finite-size environment with the latter composed of harmonic oscillators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Comparative study of the phonons in nonsuperconducting BaC(6) and superconducting CaC(6) using inelastic x-ray scattering.

The low-energy phonons of two different graphite intercalation compounds (GICs) have been measured as a function of temperature using inelastic x-ray scattering (IXS). In the case of the non-superconductor BaC{sub 6}, the phonons observed are significantly higher (up to 20%) in energy than those predicted by theory, in contrast to the reasonable agreement found in superconducting CaC{sub 6}. Additional IXS intensity is observed below 15 meV in both BaC{sub 6} and CaC{sub 6}. It has been previously suggested that this additional inelastic intensity may arise from defect or vacancy modes not predicted by theory [d Astuto et al., Phys. Rev. B 81 104519 (2010)]. Here it is shown that this additional intensity can arise directly from the polycrystalline nature of the available samples. Our results show that future theoretical work is required to understand the relationship between the crystal structure, the phonons, and the superconductivity in GICs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗