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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Observation-Based Evaluation of Flood Estimation Techniques for a Small Snow-Dominated Basin in the Washington Cascade Mountains

Here, this study examines the application of the recently developed next-generation intensity-duration-frequency (NG-IDF) curves in hydrological design, focusing on a small snow-dominated basin in Washington state. Four methods are used to assess the NG-IDF performance: (1) basin outlet flood frequency analysis, (2) use of standard precipitation-based intensity-duration-frequency (PREC-IDF) curves following surface water design manuals typically used in the basin, (3) utilization of locally constructed PREC-IDF curves, and (4) use of locally constructed NG-IDF curves. The standard PREC-IDF design method assumes precipitation as rainfall and neglecting snowmelt or rain-on-snow (ROS) events that can lead to significant flood underestimations in the test basin. In contrast, the NG-IDF method incorporates snow processes and shows promising improvements in accurately estimating design floods. The validation analysis demonstrates the superiority of NG-IDF over standard and local PREC-IDF in this test basin. The study highlights the necessity for adjustments in current design manuals to ensure sufficient flood protection, particularly in light of the planned substantial investments in US infrastructure.

13 HYDRO ENERGY↗
DOE OSTI2013

The influence of translational and vibrational energy on the reaction of Cl with CH{sub 3}D

The reaction of Cl atoms with CH{sub 3}D proceeds either by abstraction of hydrogen to produce HCl + CH{sub 2}D or by abstraction of deuterium to produce DCl + CH{sub 3}. Using Cl atoms with different amounts of translational energy, produced by photolysis of Cl{sub 2} with 309, 355, or 416 nm light, reveals the influence of translational energy on the relative reaction probability for the two channels. These measurements give an estimate of the energy barrier for the reaction for comparison to theory and indicate that tunneling is the dominant reaction mechanism at low collision energies. Adding two quanta of C-H stretching vibration causes the reaction to proceed readily at all collision energies. Detecting the vibrational state of the CH{sub 2}D product shows that vibrational energy initially in the surviving C-H bond appears as vibrational excitation of the product, an example of spectator behavior in the reaction. The reaction produces both stretch and stretch-bend excited products except at the lowest collision energy. A subtle variation in the reaction probability of the lowest energy rotational states with translational energy may reflect the presence of a van der Waals well in the entrance channel.

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

Photodissociation of (SO{sub 2}⋯XH) Van der Waals complexes and clusters (XH = C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, C{sub 2}H{sub 6}) excited at 32 040–32 090 cm{sup −1} with formation of HSO{sub 2} and X

We studied photodecomposition dynamics of (SO{sub 2}⋯XH) Van der Waals’ (VdW) complexes and clusters in gas phase, with X = C{sub 2}H, C{sub 2}H{sub 3}, and C{sub 2}H{sub 5}. SO{sub 2} was excited by frequency-doubled radiation of a tunable dye laser and resonance-enhanced multiphoton ionization was used to detect the C{sub 2}H (m/z 25), C{sub 2}H{sub 3} (m/z 27), and C{sub 2}H{sub 5} (m/z 29) ions by time-of-flight mass spectroscopy. Spectra obtained at higher nozzle pressures (P{sub 0} > 2.5 atm) indicate formation of clusters. Detailed studies of the VdW complex structure were carried out by analyzing the rotational structure of the respective action spectra. We also performed ab initio theoretical analysis of structures of the VdW complexes and transitional states leading to photodecomposition. We find that the structure of the transition state is significantly different as compared to the equilibrium ground-state structure of the respective complex. The photodecomposition mechanism depends on the hydrocarbon molecule bound to SO{sub 2}.

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

In situ examination of oxygen non-stoichiometry in La{sub 0.80}Sr{sub 0.20}CoO{sub 3−δ} thin films at intermediate and low temperatures by x-ray diffraction

Structural evolution of epitaxial La{sub 0.80}Sr{sub 0.20}CoO{sub 3−δ} thin films under chemical and voltage stimuli was examined in situ using X-ray diffraction. The changes in lattice parameter (chemical expansivity) were used to quantify oxygen reduction reaction processes and vacancy concentration changes in lanthanum strontium cobaltite. At 550 °C, the observed lattice parameter reduction at an applied bias of −0.6 V was equivalent to that from the reducing condition of a 2% carbon monoxide atmosphere with an oxygen non-stoichiometry δ of 0.24. At lower temperatures (200 °C), the application of bias reduced the sample much more effectively than a carbon monoxide atmosphere and induced an oxygen non-stoichiometry δ of 0.47. Despite these large changes in oxygen concentration, the epitaxial thin film was completely re-oxidized and no signs of crystallinity loss or film amorphization were observed. This work demonstrates that the effects of oxygen evolution and reduction can be examined with applied bias at low temperatures, extending the ability to probe these processes with in-situ analytical techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

Working within the Tamm-Dancoff approximation, we calculate the derivative couplings between time-dependent density-functional theory excited states by assuming that the Kohn-Sham superposition of singly excited determinants represents a true electronic wavefunction. All Pulay terms are included in our derivative coupling expression. The reasonability of our approach can be established by noting that, for closely separated electronic states in the infinite basis limit, our final expression agrees exactly with the Chernyak-Mukamel expression (with transition densities from response theory). Finally, we also validate our approach empirically by analyzing the behavior of the derivative couplings around the T{sub 1}/T{sub 2} conical intersection of benzaldehyde.

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

Infrared spectroscopic and modeling studies of H{sub 2}/CH{sub 4} microwave plasma gas phase from low to high pressure and power

InfraRed Tunable Diode Laser Absorption Spectroscopy technique has been implemented in a H{sub 2}/CH{sub 4} Micro-Wave (MW frequency f = 2.45 GHz) plasma reactor dedicated to diamond deposition under high pressure and high power conditions. Parametric studies such as a function of MW power, pressure, and admixtures of methane have been carried out on a wide range of experimental conditions: the pressure up to 270 mbar and the MW power up to 4 kW. These conditions allow high purity Chemical Vapor Deposition diamond deposition at high growth rates. Line integrated absorption measurements have been performed in order to monitor hydrocarbon species, i.e., CH{sub 3}, CH{sub 4}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The densities of the stable detected species were found to vary in the range of 10{sup 12}–10{sup 17} molecules cm{sup −3}, while the methyl radical CH{sub 3} (precursor of diamond growth under these conditions) measured into the plasma bulk was found up to 10{sup 14} molecules cm{sup −3}. The experimental densities have been compared to those provided by 1D-radial thermochemical model for low power and low pressure conditions (up to 100 mbar/2 kW). These densities have been axially integrated. Experimental measurements under high pressure and power conditions confirm a strong increase of the degree of dissociation of the precursor, CH{sub 4}, associated to an increase of the C{sub 2}H{sub 2} density, the most abundant reaction product in the plasma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Terahertz induced transparency in single-layer graphene

We show that the transmission of a terahertz (THz) pulse through single-layer graphene is strongly nonlinear. As the peak electric field of the THz pulse exceeds 50 kV/cm, the graphene becomes increasingly transparent to the THz radiation. When field strength reaches 800 kV/cm, the increased transparency corresponds to a two-fold decrease in the time-average sheet conductivity of the graphene (time averaged over the duration of the pulse). Time-resolved measurements reveal that the leading portion of the pulse creates transparency for the trailing portion, with a 10-fold suppression in sheet conductivity at the tail of the strongest THz pulse. Comparing the THz-induced transparency phenomena in different sample geometries shows that substrate-free graphene is the best geometry for maximizing the nonlinear transparency effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Study of electron transport in hydrocarbon gases

The drift velocity and the effective ionization coefficient of electrons in the organic gases, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, C{sub 2}H{sub 6}, CH{sub 3}OH, C{sub 2}H{sub 5}OH, C{sub 6}H{sub 6}, and C{sub 6}H{sub 5}CH{sub 3}, have been measured over relatively wide ranges of density-reduced electric fields (E/N) at room temperature (around 300 K). The drift velocity was measured, based on the arrival-time spectra of electrons by using a double-shutter drift tube over the E/N range from 300 to 2800 Td, and the effective ionization coefficient (α − η) was determined by the steady-state Townsend method from 150 to 3000 Td. Whenever possible, these parameters were compared with those available in the literature. It has been shown that the swarm parameters for these gases have specific tendencies, depending on their molecular configurations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Solvent-mediated internal conversion in diphenoxyethane-(H{sub 2}O){sub n}clusters, n = 2-4

1,2-diphenoxyethane (DPOE) is a flexible bichromophore whose excited states come in close-lying pairs whose splitting and vibronic coupling can be modulated by solvent. Building on the ground state infrared spectroscopy of DPOE-(H{sub 2}O){sub n} clusters with n = 2-4 from the adjoining paper [Walsh et al., J. Chem. Phys. 142, 154303 (2015)], the present work focuses on the vibronic and excited state infrared spectroscopies of the clusters. The type and degree of asymmetry of the water cluster binding to DPOE is reflected in the variation in the magnitude of the S{sub 1}/S{sub 2} splitting with cluster size. Excited state resonant ion-dip infrared spectroscopy was performed at the electronic origins of the first two excited states in order to explore how the water clusters’ OH stretch spectra report on the nature of the two excited states, and the interaction of the S{sub 2} state with nearby S{sub 1} vibronic levels mediated by the water clusters. The data set, when taken as a whole, provides a state-to-state view of internal conversion and the role of solvent in mediating conversion of electronic excitation between two chromophores, providing a molecular-scale view of Kasha’s rule.

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

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

An efficient method for the determination of fourth virial coefficient with Lennard-Jones (12-6) potential and its application

In this work, a new theoretical approach is proposed for calculating fourth virial coefficient with Lennard-Jones potential. The established algorithm can be used to evaluate the thermodynamics properties and the intermolecular interaction potentials of liquids and gases with an improved accuracy. Note that the evaluation of the high-order virial coefficients is very valuable for accurate calculation of thermodynamic parameters. By using the suggested method, the fourth virial coefficient of CH{sub 4}, Ar, C{sub 2}H{sub 6} and SF{sub 6} molecules are evaluated. The calculation results are useful for accurate interpretation of the experimental data and of the determination of related physical properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Soft x-ray absorption spectroscopy of metalloproteins and high-valent metal-complexes at room temperature using free-electron lasers

X-ray absorption spectroscopy at the L-edge of 3d transition metals provides unique information on the local metal charge and spin states by directly probing 3d-derived molecular orbitals through 2p-3d transitions. However, this soft x-ray technique has been rarely used at synchrotron facilities for mechanistic studies of metalloenzymes due to the difficulties of x-ray-induced sample damage and strong background signals from light elements that can dominate the low metal signal. Here, we combine femtosecond soft x-ray pulses from a free-electron laser with a novel x-ray fluorescence-yield spectrometer to overcome these difficulties. We present L-edge absorption spectra of inorganic high-valent Mn complexes (Mn ∼ 6–15 mmol/l) with no visible effects of radiation damage. We also present the first L-edge absorption spectra of the oxygen evolving complex (Mn4CaO5) in Photosystem II (Mn < 1 mmol/l) at room temperature, measured under similar conditions. Our approach opens new ways to study metalloenzymes under functional conditions.

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

Implementation and application of the peak scaling method for temperature measurement in the laser heated diamond anvil cell

In this work, a new design for a double-sided high-pressure diamond anvil cell laser heating set-up is described. The prototype is deployed at beamline 12.2.2 of the Advanced Light Source at Lawrence Berkeley National Lab. Our compact design features shortened mechanical lever arms, which results in more stable imaging optics, and thus more user friendly and more reliable temperature measurements based on pyrometry. A modification of the peak scaling method was implemented for pyrometry, including an iterative method to determine the absolute peak temperature, thus allowing for quasi-real time temperature mapping of the actual hotspot within a laser-heated diamond anvil cell without any assumptions on shape, size, and symmetry of the hotspot and without any assumptions to the relationship between fitted temperature and peak temperature. This is important since we show that the relationship between peak temperature and temperature obtained by fitting the Planck function against the thermal emission spectrum averaged over the entire hotspot is not constant but depends on variable fitting parameters (in particular, the size and position of the fitting window). The accuracy of the method is confirmed through measuring melting points of metal wires at ambient pressure. Having absolute temperature maps in real time allows for more differentiated analyses of laser heating experiments. Finally, we present such an example of the pressure variations within a heated hotspot of AgI at a loaded base pressure of 3.8 GPa.

42 ENGINEERING↗
DOE OSTI2018

Thermal resistance and heat capacity in hafnium zirconium oxide (Hf 1–x Zr x O 2 ) dielectrics and ferroelectric thin films

We report on the thermal resistances of thin films (20 nm) of hafnium zirconium oxide (Hf 1–x Zr x O 2 ) with compositions ranging from 0 ≤ x ≤ 1. Measurements were made via time-domain thermoreflectance and analyzed to determine the effective thermal resistance of the films in addition to their associated thermal boundary resistances. We find effective thermal resistances ranging from 28.79 to 24.72 m 2 K GW -1 for amorphous films, which decreased to 15.81 m 2 K GW -1 upon crystallization. Furthermore, we analyze the heat capacity for two compositions, x = 0.5 and x = 0.7, of Hf 1–x Zr x O 2 and find them to be 2.18 ± 0.56 and 2.64 ± 0.53 MJ m -3 K -1 , respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Operando study of Pd(100) surface during CO oxidation using ambient pressure x-ray photoemission spectroscopy

The surface chemical states of Pd(100) during CO oxidation were investigated using ambient pressure x-ray photoelectron spectroscopy and mass spectroscopy. Under the reactant ratio of CO/O 2 = 0.1, i.e. an oxygen-rich reaction condition, the formation of surface oxides was observed with the onset of CO oxidation reaction at T = 525 K. As the reactant ratio (CO/O 2 ) increased from 0.1 to 1.0, ~ 90 % surface oxides remains on surface during the reaction. Upon the formation of surface oxides, the core level shift of oxygen gas phase peak was observed, indicating that change of surface work function. As CO oxidation takes places, i.e. making a transition from CO covered surface to the oxidic surface, the work functions of surface oxide on Pd(100) and Pt(110) display opposite behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D turbulent reconnection: Theory, tests, and astrophysical implications

Magnetic reconnection, topological changes in magnetic fields, is a fundamental process in magnetized plasmas. It is associated with energy release in regions of magnetic field annihilation, but this is only one facet of this process. Astrophysical fluid flows normally have very large Reynolds numbers and are expected to be turbulent, in agreement with observations. In strong turbulence, magnetic field lines constantly reconnect everywhere and on all scales, thus making magnetic reconnection an intrinsic part of the turbulent cascade. We note in particular that this is inconsistent with the usual practice of magnetic field lines as persistent dynamical elements. A number of theoretical, numerical, and observational studies starting with the paper done by Lazarian and Vishniac [Astrophys. J. 517, 700–718 (1999)] proposed that 3D turbulence makes magnetic reconnection fast and that magnetic reconnection and turbulence are intrinsically connected. In particular, we discuss the dramatic violation of the textbook concept of magnetic flux-freezing in the presence of turbulence. We demonstrate that in the presence of turbulence, the plasma effects are subdominant to turbulence as far as the magnetic reconnection is concerned. The latter fact justifies a magnetohydrodynamiclike treatment of magnetic reconnection on all scales much larger than the relevant plasma scales. We discuss the numerical and observational evidence supporting the turbulent reconnection model. In particular, we demonstrate that the tearing reconnection is suppressed in 3D, and unlike the 2D settings, 3D reconnection induces turbulence that makes magnetic reconnection independent of resistivity. We show that turbulent reconnection dramatically affects key astrophysical processes, e.g., star formation, turbulent dynamo, and acceleration of cosmic rays. We provide criticism of the concept of “reconnection-mediated turbulence” and explain why turbulent reconnection is very different from enhanced turbulent resistivity and hyper-resistivity and why the latter have fatal conceptual flaws.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Feasibility study of a compact neutron resonance transmission analysis instrument

Neutron Resonance Transmission Analysis (NRTA) uses resonant absorption of neutrons to infer the absolute isotopic composition of a target object, enabling applications in a broad range of fields such as archaeology, enrichment analysis of nuclear fuel, and arms control treaty verification. In the past, NRTA involved large user facilities and complex detector systems. However, recent advances in the intensity of compact neutron sources have made compact neutron imaging designs increasingly feasible. This work describes the Monte Carlo (MC) based design of a compact epithermal NRTA radiographic instrument which uses a moderated, compact deuterium-tritium (DT) neutron source and an epithermal neutron detector. Such an instrument would have a wide range of applications, and would be especially impactful for such scenarios as nuclear inspection and arms control verification exercises, where system complexity and mobility may be of critical importance. The MC simulations presented in this work demonstrate accurate time-of-flight (TOF) reconstructions for transmitted neutron energies, capable of differentiating isotopic compositions of nuclear material with high levels of accuracy. A new generation of miniaturized and increasingly more intense neutron sources will allow this technique to achieve measurements with greater precision and speed, with significant impact on a variety of engineering and societal problems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Investigation of N2 adsorption on Fe3O4(001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory

Reactions on iron oxide surfaces are prevalent in various chemical processes from heterogeneous catalysts to minerals. Nitrogen (N2) is known to dissociate on iron surfaces, a precursor for ammonia production in the Haber–Bosch process, where the dissociation of N2 is the limiting step in the reaction under equilibrium conditions. However, little is known about N2 adsorption on other iron-based materials, such as iron oxide surfaces that are ubiquitous in soils, steel pipelines, and other industrial materials. An atomistic description is reported for the binding of N2 on the Fe3O4(001) surface using first principles calculations with ambient pressure X-ray photoelectron spectroscopy. Two primary adsorption sites are experimentally identified from N2 dissociation on Fe3O4(001). The electronic signatures associated with the valence band region unambiguously show how the electronic structure of magnetite transforms near ambient pressures due to the binding of atomic nitrogen to different surface sites. Overall, the experimental and theoretical results of our study bridge the gap between ultra-high vacuum studies and reaction conditions to provide insight into other nitrogen-based chemistry on iron oxide surfaces that impact the agriculture and energy industries.

Degaga, Gemechis D. (ORCID:0000000205097118)↗