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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Infrared spectrum of the simplest Criegee intermediate CH{sub 2}OO at resolution 0.25 cm{sup −1} and new assignments of bands 2ν{sub 9} and ν{sub 5}

The simplest Criegee intermediate CH{sub 2}OO is important in atmospheric chemistry. It has been detected in the reaction of CH{sub 2}I + O{sub 2} with various spectral methods, including infrared spectroscopy; infrared absorption of CH{sub 2}OO was recorded at resolution 1.0 cm{sup −1} in our laboratory. We have improved our system and recorded the infrared spectrum of CH{sub 2}OO at resolution 0.25 cm{sup −1} with rotational structures partially resolved. Observed vibrational wavenumbers and relative intensities are improved from those of the previous report and agree well with those predicted with quantum-mechanical calculations using the MULTIMODE method on an accurate potential energy surface. Observed rotational structures also agree with the simulated spectra according to theoretical predictions. In addition to derivation of critical vibrational and rotational parameters of the vibrationally excited states to confirm the assignments, the spectrum with improved resolution provides new assignments for bands 2ν{sub 9} at 1234.2 cm{sup −1} and ν{sub 5} at 1213.3 cm{sup −1}; some hot bands and combination bands are also tentatively assigned.

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

Inner-shell photoionization and core-hole decay of Xe and XeF{sub 2}

Photoionization cross sections and partial ion yields of Xe and XeF{sub 2} from Xe 3d{sub 5/2}, Xe 3d{sub 3/2}, and F 1s subshells in the 660–740 eV range are compared to explore effects of the F ligands. The Xe 3d-ϵf continuum shape resonances dominate the photoionization cross sections of both the atom and molecule, but prominent resonances appear in the XeF{sub 2} cross section due to nominal excitation of Xe 3d and F 1s electrons to the lowest unoccupied molecular orbital (LUMO), a delocalized anti-bonding MO. Comparisons of the ion products from the atom and molecule following Xe 3d photoionization show that the charge-state distribution of Xe ions is shifted to lower charge states in the molecule along with production of energetic F{sup +} and F{sup 2+} ions. This suggests that, in decay of a Xe 3d core hole, charge is redistributed to the F ligands and the system dissociates due to Coulomb repulsion. The ion products from excitation of the F 1s-LUMO resonance are different and show strong increases in the yields of Xe{sup +} and F{sup +} ions. The subshell ionization thresholds, the LUMO resonance energies, and their oscillator strengths are calculated by relativistic coupled-cluster methods and agree well with measurements.

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

Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

The quantum Monte Carlo (QMC) technique is used to generate accurate energy benchmarks for methane-water clusters containing a single methane monomer and up to 20 water monomers. The benchmarks for each type of cluster are computed for a set of geometries drawn from molecular dynamics simulations. The accuracy of QMC is expected to be comparable with that of coupled-cluster calculations, and this is confirmed by comparisons for the CH{sub 4}-H{sub 2}O dimer. The benchmarks are used to assess the accuracy of the second-order Møller-Plesset (MP2) approximation close to the complete basis-set limit. A recently developed embedded many-body technique is shown to give an efficient procedure for computing basis-set converged MP2 energies for the large clusters. It is found that MP2 values for the methane binding energies and the cohesive energies of the water clusters without methane are in close agreement with the QMC benchmarks, but the agreement is aided by partial cancelation between 2-body and beyond-2-body errors of MP2. The embedding approach allows MP2 to be applied without loss of accuracy to the methane hydrate crystal, and it is shown that the resulting methane binding energy and the cohesive energy of the water lattice agree almost exactly with recently reported QMC values.

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

A mechanism for the dynamo terms to sustain closed-flux current, including helicity balance, by driving current which crosses the magnetic field

An analysis of imposed dynamo current drive (IDCD) [T.R. Jarboe et al., Nucl. Fusion 52 083017 (2012)] reveals: (a) current drive on closed flux surfaces seems possible without relaxation, reconnection, or other flux-surface-breaking large events; (b) the scale size of the key physics may be smaller than is often computationally resolved; (c) helicity can be sustained across closed flux; and (d) IDCD current drive is parallel to the current which crosses the magnetic field to produce the current driving force. In addition to agreeing with spheromak data, IDCD agrees with selected tokamak data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Thin Fresnel zone plate lenses for focusing underwater sound

A Fresnel zone plate (FZP) lens of the Soret type creates a focus by constructive interference of waves diffracted through open annular zones in an opaque screen. For underwater sound below MHz frequencies, a large FZP that blocks sound using high-impedance, dense materials would have practical disadvantages. We experimentally and numerically investigate an alternative approach of creating a FZP with thin (0.4λ) acoustically opaque zones made of soft silicone rubber foam attached to a thin (0.1λ) transparent rubber substrate. An ultra-thin (0.0068λ) FZP that achieves higher gain is also proposed and simulated which uses low-volume fraction, bubble-like resonant air ring cavities to construct opaque zones. Laboratory measurements at 200 kHz indicate that the rubber foam can be accurately modeled as a lossy fluid with an acoustic impedance approximately 1/10 that of water. Measured focal gains up to 20 dB agree with theoretical predictions for normal and oblique incidence. The measured focal radius of 0.68λ (peak-to-null) agrees with the Rayleigh diffraction limit prediction of 0.61 λ/NA (NA = 0.88) for a low-aberration lens.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Coupling an electrospray source and a solids probe/chemical ionization source to a selected ion flow tube apparatus

A new ion source region has been constructed and attached to a variable temperature selected ion flow tube. The source features the capabilities of electron impact, chemical ionization, a solids probe, and electrospray ionization. The performance of the instrument is demonstrated through a series of reactions from ions created in each of the new source regions. The chemical ionization source is able to create H{sub 3}O{sup +}, but not as efficiently as similar sources with larger apertures. The ability of this source to support a solids probe, however, greatly expands our capabilities. A variety of rhenium cations and dications are created from the solids probe in sufficient abundance to study in the flow tube. The reaction of Re{sup +} with O{sub 2} proceeds with a rate constant that agrees with the literature measurements, while the reaction of Re{sub 2}{sup 2+} is found to charge transfer with O{sub 2} at about 60% of the collision rate; we have also performed calculations that support the charge transfer pathway. The electrospray source is used to create Ba{sup +}, which is reacted with N{sub 2}O to create BaO{sup +}, and we find a rate constant that agrees with the literature.

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

Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter, in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volume collapse during the pressure-induced transformation in iron—from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface (yet all the atomic and cell degrees of freedom are continuous); the calculated pressure jump of 25 GPa is related to the observed 25 GPa spread in measured coexistence pressures arising from martensitic and coherency stresses in samples. Our results agree with experiments, but necessarily differ from those arising from drag and restricted parametrization methods having improperly constrained or uncontrolled degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Monte Carlo study of double exchange interaction in manganese oxide

In this paper we study the magnetoresistance properties attributed by double exchange (DE) interaction in manganese oxide by Monte Carlo simulation. We construct a model based on mixed-valence Mn{sup 3+} and Mn{sup 4+} on the general system of Re{sub 2/3}Ae{sub 1/3}MnO{sub 3} in two dimensional system. The conduction mechanism is based on probability of e{sub g} electrons hopping from Mn{sup 3+} to Mn{sup 4+}. The resistivity dependence on temperature and the external magnetic field are presented and the validity with related experimental results are discussed. We use the resistivity power law to fit our data on metallic region and basic activated behavior on insulator region. On metallic region, we found our result agree well with the quantum theory of DE interaction. From general arguments, we found our simulation agree qualitatively with experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Cavitation erosion prediction based on analysis of flow dynamics and impact load spectra

Cavitation erosion is the consequence of repeated collapse-induced high pressure-loads on a material surface. The present paper assesses the prediction of impact load spectra of cavitating flows, i.e., the rate and intensity distribution of collapse events based on a detailed analysis of flow dynamics. Data are obtained from a numerical simulation which employs a density-based finite volume method, taking into account the compressibility of both phases, and resolves collapse-induced pressure waves. To determine the spectrum of collapse events in the fluid domain, we detect and quantify the collapse of isolated vapor structures. As reference configuration we consider the expansion of a liquid into a radially divergent gap which exhibits unsteady sheet and cloud cavitation. Analysis of simulation data shows that global cavitation dynamics and dominant flow events are well resolved, even though the spatial resolution is too coarse to resolve individual vapor bubbles. The inviscid flow model recovers increasingly fine-scale vapor structures and collapses with increasing resolution. We demonstrate that frequency and intensity of these collapse events scale with grid resolution. Scaling laws based on two reference lengths are introduced for this purpose. We show that upon applying these laws impact load spectra recorded on experimental and numerical pressure sensors agree with each other. Furthermore, correlation between experimental pitting rates and collapse-event rates is found. Locations of high maximum wall pressures and high densities of collapse events near walls obtained numerically agree well with areas of erosion damage in the experiment. The investigation shows that impact load spectra of cavitating flows can be inferred from flow data that captures the main vapor structures and wave dynamics without the need for resolving all flow scales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Geodesic acoustic mode in anisotropic plasma with heat flux

Geodesic acoustic mode (GAM) in an anisotropic tokamak plasma is investigated in fluid approximation. The collisionless anisotropic plasma is described within the 16-momentum magnetohydrodynamic (MHD) fluid closure model, which takes into account not only the pressure anisotropy but also the anisotropic heat flux. It is shown that the GAM frequency agrees better with the kinetic result than the standard Chew-Goldberger-Low (CGL) MHD model. When zeroing the anisotropy, the 16-momentum result is identical with the kinetic one to the order of 1/q{sup 2}, while the CGL result agrees with the kinetic result only on the leading order. The discrepancies between the results of the CGL fluid model and the kinetic theory are well removed by considering the heat flux effect in the fluid approximation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

First-principles equation of state and electronic properties of warm dense oxygen

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of 1–100 g cm{sup −3} and 10{sup 4}–10{sup 9} K. By combining results from PIMC and DFT-MD, we are able to compute pressures and internal energies from first-principles at all temperatures and provide a coherent equation of state. We compare our first-principles calculations with analytic equations of state, which tend to agree for temperatures above 8 × 10{sup 6} K. Pair-correlation functions and the electronic density of states reveal an evolving plasma structure and ionization process that is driven by temperature and density. As we increase the density at constant temperature, we find that the ionization fraction of the 1s state decreases while the other electronic states move towards the continuum. Finally, the computed shock Hugoniot curves show an increase in compression as the first and second shells are ionized.

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

Three- and two-dimensional simulations of counter-propagating shear experiments at high energy densities at the National Ignition Facility

Three- and two-dimensional numerical studies have been carried out to simulate recent counter-propagating shear flow experiments on the National Ignition Facility. A multi-physics three-dimensional, time-dependent radiation hydrodynamics simulation code is used. Using a Reynolds Averaging Navier-Stokes model, we show that the evolution of the mixing layer width obtained from the simulations agrees well with that measured from the experiments. A sensitivity study is conducted to illustrate a 3D geometrical effect that could confuse the measurement at late times, if the energy drives from the two ends of the shock tube are asymmetric. Implications for future experiments are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

The importance of electrothermal terms in Ohm's law for magnetized spherical implosions

The magnetohydrodynamics (MHD) of magnetic-field compression in laser-driven spherical targets is considered. Magnetic-field evolution is cast in terms of an effective fluid velocity, a convective term resulting from resistivity gradients, a resistive diffusion term, and a source term. Effective velocity is the sum of fluid velocity, drift velocity, and heat-flux velocity, given by electron heat flux divided by electron enthalpy density, which has two components: the perpendicular or Nernst velocity and the cross-field velocity. The Nernst velocity compresses the magnetic field as the heat front moves into gas. The cross-field velocity leads to dynamo generation of an azimuthal magnetic field. It is proposed that the heat-flux velocity should be flux limited using a “Nernst” flux limiter independent of the thermal flux limiter but should not exceed it. The addition of the MHD routines to the 1D, Lagrangian hydrocode LILAC and the Eulerian version of the 2D hydrocode DRACO is described, and the codes are used to model a magnetized spherical compression on the OMEGA laser. Thermal flux limiting at a shock front is found to cause unphysical electron temperature gradients that lead to large, unphysical magnetic fields caused by the resistivity gradient, so thermal flux limiting in the gas is removed. The Nernst term reduces the benefits of magnetization in inertial fusion. A Nernst flux limiter ≤0.12 is required in the gas in order to agree with measured neutron yield and increases in the neutron-averaged ion temperature caused by magnetization. This corresponds to preventing the Nernst velocity from exceeding the shock velocity, which prevents significant decoupling of the magnetic field and gas compression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Theoretical spectroscopy study of the low-lying electronic states of UX and UX{sup +}, X = F and Cl

Spectroscopic constants (T{sub e}, r{sub e}, B{sub 0}, ω{sub e}, and ω{sub e}x{sub e}) have been calculated for the low-lying electronic states of UF, UF{sup +}, UCl, and UCl{sup +} using complete active space 2nd-order perturbation theory (CASPT2), with a series of correlation consistent basis sets. The latter included those based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess Hamiltonians for the U atom. Spin orbit (SO) effects were included a posteriori using the state interacting method using both PP and Breit Pauli (BP) operators, as well as from exact two-component methods for U{sup +} and UF{sup +}. Complete basis set (CBS) limits were obtained by extrapolation where possible and the PP and BP calculations were compared at their respective CBS limits. The PP-based method was shown to be reliable in calculating spectroscopic constants, in particular when using the state interacting method with CASPT2 energies (SO-CASPT2). The two component calculations were limited by computational resources and could not include electron correlation from the nominally closed shell 6s and 6p orbitals of U. UF and UCl were both calculated to have Ω = 9/2 ground states. The first excited state of UCl was calculated to be an Ω = 7/2 state at 78 cm{sup −1} as opposed to the same state at 435 cm{sup −1} in UF, and the other low-lying states of UCl showed a similar compression relative to UF. Likewise, UF{sup +} and UCl{sup +} both have Ω = 4 ground states and the manifold of low-lying excited Ω = 3, 2, 1, 0 states was energetically closer together in UCl{sup +} than in UF{sup +}, ranging up to 776 cm{sup −1} in UF{sup +} and only 438 cm{sup −1} in UCl{sup +}. As in previous studies, the final PP-based SO-CASPT2 results for UF{sup +} and UF agree well with experiment and are expected to be predictive for UCl and UCl{sup +}, which are reported here for the first time.

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

Local measurement of thermal conductivity and diffusivity

Simultaneous measurement of local thermal diffusivity and conductivity is demonstrated on a range of ceramic samples. This was accomplished by measuring the temperature field spatial profile of samples excited by an amplitude modulated continuous wave laser beam. A thin gold film is applied to the samples to ensure strong optical absorption and to establish a second boundary condition that introduces an expression containing the substrate thermal conductivity. The diffusivity and conductivity are obtained by comparing the measured phase profile of the temperature field to a continuum based model. A sensitivity analysis is used to identify the optimal film thickness for extracting the both substrate conductivity and diffusivity. Proof of principle studies were conducted on a range of samples having thermal properties that are representatives of current and advanced accident tolerant nuclear fuels. It is shown that by including the Kapitza resistance as an additional fitting parameter, the measured conductivity and diffusivity of all the samples considered agreed closely with the literature values. A distinguishing feature of this technique is that it does not require a priori knowledge of the optical spot size which greatly increases measurement reliability and reproducibility.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Epitaxial growth of three dimensionally structured III-V photonic crystal via hydride vapor phase epitaxy

Three-dimensional (3D) photonic crystals are one class of materials where epitaxy, and the resultant attractive electronic properties, would enable new functionalities for optoelectronic devices. Here we utilize self-assembled colloidal templates to fabricate epitaxially grown single crystal 3D mesostructured Ga{sub x}In{sub 1−x}P (GaInP) semiconductor photonic crystals using hydride vapor phase epitaxy (HVPE). The epitaxial relationship between the 3D GaInP and the substrate is preserved during the growth through the complex geometry of the template as confirmed by X-ray diffraction (XRD) and high resolution transmission electron microscopy. XRD reciprocal space mapping of the 3D epitaxial layer further demonstrates the film to be nearly fully relaxed with a negligible strain gradient. Fourier transform infrared spectroscopy reflection measurement indicates the optical properties of the photonic crystal which agree with finite difference time domain simulations. This work extends the scope of the very few known methods for the fabrication of epitaxial III-V 3D mesostructured materials to the well-developed HVPE technique.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Molecular hydrogen solvated in water – A computational study

The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H{sub 2} molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the H{sub 2} molecule without major structural distortions and two-dimensional, radial-angular distribution functions indicate that as opposed to strictly tangential, the orientation of these water molecules is such that the solute is solvated with one of the free electron pairs of H{sub 2}O. The calculated self-diffusion coefficient of H{sub 2}(aq) agrees very well with experimental results and the time dependence of mean square displacement suggests the presence of caging on a time scale corresponding to hydrogen bond network vibrations in liquid water. Orientational correlation function of H{sub 2} experiences an extremely short-scale decay, making the H{sub 2}–H{sub 2}O interaction potential essentially isotropic by virtue of rotational averaging. The inclusion of explicit polarizability in the model allows for the calculation of Raman spectra that agree very well with available experimental data on H{sub 2}(aq) under differing pressure conditions, including accurate reproduction of the experimentally noted trends with solute pressure or concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗