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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Photo-assisted intersystem crossing: The predominant triplet formation mechanism in some isolated polycyclic aromatic molecules excited with pulsed lasers

Naphthalene, anthracene, and phenanthrene are shown to have very long-lived triplet lifetimes when the isolated molecules are excited with nanosecond pulsed lasers resonant with the lowest singlet state. For naphthalene, triplet state populations are created only during the laser pulse, excluding the possibility of normal intersystem crossing at the one photon level, and all molecules have triplet lifetimes greater than hundreds of microseconds, similar to the behavior previously reported for phenylacetylene. Although containing 7–12 thousand cm{sup −1} of vibrational energy, the triplet molecules have ionization thresholds appropriate to vibrationless T{sub 1} states. The laser power dependences (slopes of log-log power plots) of the excited singlet and triplet populations are about 0.7 for naphthalene and about 0.5 for anthracene. Kinetic modeling of the power dependences successfully reproduces the experimental results and suggests that the triplet formation mechanism involves an enhanced spin orbit coupling caused by sigma character in states at the 2-photon level. Symmetry adapted cluster-configuration interaction calculations produced excited state absorption spectra to provide guidance for estimating kinetic rates and the sigma character present in higher electronic states. It is concluded that higher excited state populations are significant when larger molecules are excited with pulsed lasers and need to be taken into account whenever discussing the molecular photodynamics.

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

Effect of hydrothermal condition on the formation of multi-component oxides of Ni-based metallic glass under high temperature water near the critical point

The specific feature of multi-component oxides synthesized by hydrothermal process under high temperature (633 K) and highly pressurized water (18.9 MPa) near critical point. Effects of hydrothermal processing duration times 24 hours and 72 hours, respectively, on the oxide formation of the Ni{sub 59}Zr{sub 20}Ti{sub 16}Si{sub 2}Sn{sub 3} metallic glass synthesized by powder metallurgy process were characterized by X-ray diffractometer, differential scanning calorimeter along with the particle size, morphology and crystalline phase of the oxides. The crystallization of the needle-shape NiTiO{sub 3}, ZrTiO{sub 4} and ZrSnO{sub 4} ternary oxide phases observed on the surface of metallic glass at below glass transition temperature and the morphology of oxide phases changed to plate-shape around 2 μm in diameter by the increase processing time. This hydrothermal processing in subcritical water provides accelerated dense metal oxide crystals due to the reaction medium being at higher pressure than conventional oxidation processing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Communication: The simplified generalized entropy theory of glass-formation in polymer melts

While a wide range of non-trivial predictions of the generalized entropy theory (GET) of glass-formation in polymer melts agree with a large number of observed universal and non-universal properties of these glass-formers and even for the dependence of these properties on monomer molecular structure, the huge mathematical complexity of the theory precludes its extension to describe, for instance, the perplexing, complex behavior observed for technologically important polymer films with thickness below ∼100 nm and for which a fundamental molecular theory is lacking for the structural relaxation. The present communication describes a hugely simplified version of the theory, called the simplified generalized entropy theory (SGET) that provides one component necessary for devising a theory for the structural relaxation of thin polymer films and thereby supplements the first required ingredient, the recently developed Flory-Huggins level theory for the thermodynamic properties of thin polymer films, before the concluding third step of combining all the components into the SGET for thin polymer films. Comparisons between the predictions of the SGET and the full GET for the four characteristic temperatures of glass-formation provide good agreement for a highly non-trivial model system of polymer melts with chains of the structure of poly(n-α olefins) systems where the GET has produced good agreement with experiment. The comparisons consider values of the relative backbone and side group stiffnesses such that the glass transition temperature decreases as the amount of excess free volume diminishes, contrary to general expectations but in accord with observations for poly(n-alkyl methacrylates). Moreover, the SGET is sufficiently concise to enable its discussion in a standard course on statistical mechanics or polymer physics.

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

Formation of Ge nanoparticles in SiO{sub x}N{sub y} by ion implantation and thermal annealing

Germanium nanoparticles embedded within dielectric matrices hold much promise for applications in optoelectronic and electronic devices. Here we investigate the formation of Ge nanoparticles in amorphous SiO{sub 1.67}N{sub 0.14} as a function of implanted atom concentration and thermal annealing temperature. Using x-ray absorption spectroscopy and other complementary techniques, we show Ge nanoparticles exhibit significant finite-size effects such that the coordination number decreases and structural disorder increases as the nanoparticle size decreases. While the composition of SiO{sub 1.67}N{sub 0.14} is close to that of SiO{sub 2}, we demonstrate that the addition of this small fraction of N yields a much reduced nanoparticle size relative to those formed in SiO{sub 2} under comparable implantation and annealing conditions. We attribute this difference to an increase in an atomic density and a much reduced diffusivity of Ge in the oxynitride matrix. These results demonstrate the potential for tailoring Ge nanoparticle sizes and structural properties in the SiO{sub x}N{sub y} matrices by controlling the oxynitride stoichiometry.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Isotopic studies of trans- and cis-HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures

HOCO is an important intermediate in combustion and atmospheric processes because the OH + CO → H + CO{sub 2} reaction represents the final step for the production of CO{sub 2} in hydrocarbon oxidation, and theoretical studies predict that this reaction proceeds via various intermediates, the most important being this radical. Isotopic investigations of trans- and cis-HOCO have been undertaken using Fourier transform microwave spectroscopy and millimeter-wave double resonance techniques in combination with a supersonic molecular beam discharge source to better understand the formation, chemical bonding, and molecular structures of this radical pair. We find that trans-HOCO can be produced almost equally well from either OH + CO or H + CO{sub 2} in our discharge source, but cis-HOCO appears to be roughly two times more abundant when starting from H + CO{sub 2}. Using isotopically labelled precursors, the OH + C{sup 18}O reaction predominately yields HOC{sup 18}O for both isomers, but H{sup 18}OCO is observed as well, typically at the level of 10%-20% that of HOC{sup 18}O; the opposite propensity is found for the {sup 18}OH + CO reaction. DO + C{sup 18}O yields similar ratios between DOC{sup 18}O and D{sup 18}OCO as those found for OH + C{sup 18}O, suggesting that some fraction of HOCO (or DOCO) may be formed from the back-reaction H + CO{sub 2}, which, at the high pressure of our gas expansion, can readily occur. The large {sup 13}C Fermi-contact term (a{sub F}) for trans- and cis-HO{sup 13}CO implicates significant unpaired electronic density in a σ-type orbital at the carbon atom, in good agreement with theoretical predictions. By correcting the experimental rotational constants for zero-point vibration motion calculated theoretically using second-order vibrational perturbation theory, precise geometrical structures have been derived for both isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, the formation of ice XI is kinetically hindered, and experimentally it is obtained by doping with KOH. Doping creates ionic defects that promote the migration of protons and the associated change in proton configuration. In this article, we mimic the effect of doping with a bias potential that enhances the formation of ionic defects in molecular dynamics simulations. The recombination of the ions thus formed proceeds through fast migration of the hydroxide along hydrogen bond loops, providing a physical and expedite way to change the proton configuration. Here, a key ingredient of this approach is a machine learning potential trained with density functional theory data and capable of modelling molecular dissociation. We exemplify the usefulness of this idea by studying the order-disorder transition using an appropriate order parameter that distinguishes the proton environments in ice Ih and XI. We calculate the changes in free energy, enthalpy, and entropy associated with the transition. Our estimated entropy agrees with experiment within the error bars of the calculation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Influence of stellar multiplicity on planet formation. I. Evidence of suppressed planet formation due to stellar companions within 20 au and validation of four planets from the Kepler multiple planet candidates

The planet occurrence rate for multiple stars is important in two aspects. First, almost half of stellar systems in the solar neighborhood are multiple systems. Second, the comparison of the planet occurrence rate for multiple stars to that for single stars sheds light on the influence of stellar multiplicity on planet formation and evolution. We developed a method of distinguishing planet occurrence rates for single and multiple stars. From a sample of 138 bright (K{sub P} < 13.5) Kepler multi-planet candidate systems, we compared the stellar multiplicity rate of these planet host stars to that of field stars. Using dynamical stability analyses and archival Doppler measurements, we find that the stellar multiplicity rate of planet host stars is significantly lower than field stars for semimajor axes less than 20 AU, suggesting that planet formation and evolution are suppressed by the presence of a close-in companion star at these separations. The influence of stellar multiplicity at larger separations is uncertain because of search incompleteness due to a limited Doppler observation time baseline and a lack of high-resolution imaging observation. We calculated the planet confidence for the sample of multi-planet candidates and find that the planet confidences for KOI 82.01, KOI 115.01, KOI 282.01, and KOI 1781.02 are higher than 99.7% and thus validate the planetary nature of these four planet candidates. This sample of bright Kepler multi-planet candidates with refined stellar and orbital parameters, planet confidence estimation, and nearby stellar companion identification offers a well-characterized sample for future theoretical and observational study.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Dissecting galaxy formation models with sensitivity analysis—a new approach to constrain the Milky Way formation history

We present an application of a statistical tool known as sensitivity analysis to characterize the relationship between input parameters and observational predictions of semi-analytic models of galaxy formation coupled to cosmological N-body simulations. We show how a sensitivity analysis can be performed on our chemo-dynamical model, ChemTreeN, to characterize and quantify its relationship between model input parameters and predicted observable properties. The result of this analysis provides the user with information about which parameters are most important and most likely to affect the prediction of a given observable. It can also be used to simplify models by identifying input parameters that have no effect on the outputs (i.e., observational predictions) of interest. Conversely, sensitivity analysis allows us to identify what model parameters can be most efficiently constrained by the given observational data set. We have applied this technique to real observational data sets associated with the Milky Way, such as the luminosity function of the dwarf satellites. The results from the sensitivity analysis are used to train specific model emulators of ChemTreeN, only involving the most relevant input parameters. This allowed us to efficiently explore the input parameter space. A statistical comparison of model outputs and real observables is used to obtain a 'best-fitting' parameter set. We consider different Milky-Way-like dark matter halos to account for the dependence of the best-fitting parameter selection process on the underlying merger history of the models. For all formation histories considered, running ChemTreeN with best-fitting parameters produced luminosity functions that tightly fit their observed counterpart. However, only one of the resulting stellar halo models was able to reproduce the observed stellar halo mass within 40 kpc of the Galactic center. On the basis of this analysis, it is possible to disregard certain models, and their corresponding merger histories, as good representations of the underlying merger history of the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Circumbinary planet formation in the Kepler-16 system. II. A toy model for in situ planet formation within a debris belt

Recent simulations have shown that the formation of planets in circumbinary configurations (such as those recently discovered by Kepler) is dramatically hindered at the planetesimal accretion stage. The combined action of the binary and the protoplanetary disk acts to raise impact velocities between kilometer-sized planetesimals beyond their destruction threshold, halting planet formation within at least 10 AU from the binary. It has been proposed that a primordial population of 'large' planetesimals (100 km or more in size), as produced by turbulent concentration mechanisms, would be able to bypass this bottleneck; however, it is not clear whether these processes are viable in the highly perturbed circumbinary environments. We perform two-dimensional hydrodynamical and N-body simulations to show that kilometer-sized planetesimals and collisional debris can drift and be trapped in a belt close to the central binary. Within this belt, planetesimals could initially grow by accreting debris, ultimately becoming 'indestructible' seeds that can accrete other planetesimals in situ despite the large impact speeds. We find that large, indestructible planetesimals can be formed close to the central binary within 10{sup 5} yr, therefore showing that even a primordial population of 'small' planetesimals can feasibly form a planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Disentangling formation of multiple-core holes in aminophenol molecules exposed to bright X-FEL radiation

Competing multi-photon ionization processes, some leading to the formation of double core hole states, have been examined in 4-aminophenol. The experiments used the linac coherent light source (LCLS) x-ray free electron laser, in combination with a time-of-flight magnetic bottle electron spectrometer and the correlation analysis method of covariance mapping. Furthermore, the results imply that 4-aminophenol molecules exposed to the focused x-ray pulses of the LCLS sequentially absorb more than two x-ray photons, resulting in the formation of multiple core holes as well as in the sequential removal of photoelectrons and Auger electrons (so-called PAPA sequences).

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

Mechanisms of formation of chemical bonding and defect formation at the a-SiO 2 /BaTiO 3 interfaces

The structure and mechanisms of bonding and defect formation at the interfaces between amorphous silica (a-SiO2) and BaTiO3(0 0 1) were investigated using ab initio molecular dynamics. It was found that the nature of interfacial bonds crucially depends on the BaTiO3 surface termination. In particular, the interface between silica and TiO2-terminated BaTiO3 (BTO) slab is characterised by strong covalent Ti–O–Si bonds, while the interface between silica and BaO-terminated BTO demonstrates ionic character of interfacial bonds and exhibits bond instability. In both cases, the dynamics of oxygen species at oxide interfaces is a driving force of the formation of interfacial bonds and defects.

defects↗
DOE OSTI2015

THE KILOPARSEC-SCALE STAR FORMATION LAW AT REDSHIFT 4: WIDESPREAD, HIGHLY EFFICIENT STAR FORMATION IN THE DUST-OBSCURED STARBURST GALAXY GN20

We present high-resolution observations of the 880 μm (rest-frame FIR) continuum emission in the z = 4.05 submillimeter galaxy GN20 from the IRAM Plateau de Bure Interferometer (PdBI). These data resolve the obscured star formation (SF) in this unlensed galaxy on scales of 0.''3 × 0.''2 (∼2.1 × 1.3 kpc). The observations reveal a bright (16 ± 1 mJy) dusty starburst centered on the cold molecular gas reservoir and showing a bar-like extension along the major axis. The striking anti-correlation with the Hubble Space Telescope/Wide Field Camera 3 imaging suggests that the copious dust surrounding the starburst heavily obscures the rest-frame UV/optical emission. A comparison with 1.2 mm PdBI continuum data reveals no evidence for variations in the dust properties across the source within the uncertainties, consistent with extended SF, and the peak star formation rate surface density (119 ± 8 M {sub ☉} yr{sup –1} kpc{sup –2}) implies that the SF in GN20 remains sub-Eddington on scales down to 3 kpc{sup 2}. We find that the SF efficiency (SFE) is highest in the central regions of GN20, leading to a resolved SF law with a power-law slope of Σ{sub SFR} ∼ Σ{sub H{sub 2}{sup 2.1±1.0}}, and that GN20 lies above the sequence of normal star-forming disks, implying that the dispersion in the SF law is not due solely to morphology or choice of conversion factor. These data extend previous evidence for a fixed SFE per free-fall time to include the star-forming medium on ∼kiloparsec scales in a galaxy 12 Gyr ago.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The formation of supermassive black holes from Population III.1 seeds. I. Cosmic formation histories and clustering properties

We calculate cosmic distributions in space and time of the formation sites of the first, ‘Pop III.1’ stars, exploring a model in which these are the progenitors of all supermassive black holes (SMBHs), seen in the centres of most large galaxies. Pop III.1 stars are defined to form from primordial composition gas in dark matter minihaloes with |${\sim }10^6\, \mathrm{M}_\odot$| that are isolated from neighbouring astrophysical sources by a given isolation distance, d_iso. We assume Pop III.1 sources are seeds of SMBHs, based on protostellar support by dark matter annihilation heating that allows them to accrete a large fraction of their minihalo gas, i.e. |${\sim }10^5\, \mathrm{M}_\odot$|⁠. Exploring d_iso from 10 to |$100\, \rm {kpc}$| (proper distances), we predict the redshift evolution of Pop III.1 source and SMBH remnant number densities. The local, |$z$| = 0 density of SMBHs constrains |$d_{\rm {iso}}\lesssim 100\, \rm {kpc}$| (i.e. |$3\, \rm {Mpc}$| comoving distance at |$z$| ≃ 30). In our simulated (⁠|${\sim }60\, \rm {Mpc})^3$| comoving volume, Pop III.1 stars start forming just after |$z$| = 40. Their formation is largely complete by |$z$| ≃ 25–20 for d_iso = 100–|$50\, \rm {kpc}$|⁠. We follow source evolution to |$z$| = 10, by which point most SMBHs reside in haloes with |${\gtrsim }10^8\, \mathrm{M}_\odot$|⁠. Over this period, there is relatively limited merging of SMBHs for these values of d_iso. We also predict SMBH clustering properties at |$z$| = 10: feedback suppression of neighbouring sources leads to relatively flat angular correlation functions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Trion formation dynamics in monolayer transition metal dichalcogenides

Here, we report charged exciton (trion) formation dynamics in doped monolayer transition metal dichalcogenides, specifically molybdenum diselenide (MoSe 2 ), using resonant two-color pump-probe spectroscopy. When resonantly pumping the exciton transition, trions are generated on a picosecond time scale through exciton-electron interaction. As the pump energy is tuned from the high energy to low energy side of the inhomogeneously broadened exciton resonance, the trion formation time increases by ~50%. This feature can be explained by the existence of both localized and delocalized excitons in a disordered potential and suggests the existence of an exciton mobility edge in transition metal dichalcogenides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Formation of helical domain walls in the fractional quantum Hall regime as a step toward realization of high-order non-Abelian excitations

We propose an experimentally feasible platform to realize parafermions (high-order non-Abelian excitations) based on spin transitions in the fractional quantum Hall effect regime. As a proof of concept we demonstrate a local control of the spin transition at a filling factor 2/3 and formation of a conducting fractional helical domain wall (fhDW) along a gate boundary. Coupled to an 𝑠-wave superconductor these fhDWs are expected to support parafermionic excitations. Here, we present exact diagonalization numerical studies of fhDWs and show that they indeed possess electronic and magnetic structures needed for the formation of parafermions. A reconfigurable network of fhDWs will allow manipulation and braiding of parafermionic excitations in multigate devices.

Anyons↗