Engineering topics

Yang, Ping

Publications and source records attributed to Yang, Ping.

At least 199 records · Page 11

NASA NTRS2013

Influence of Ice Particle Surface Roughening on the Global Cloud Radiative Effect

Ice clouds influence the climate system by changing the radiation budget and large-scale circulation. Therefore, climate models need to have an accurate representation of ice clouds and their radiative effects. In this paper, new broadband parameterizations for ice cloud bulk scattering properties are developed for severely roughened ice particles. The parameterizations are based on a general habit mixture that includes nine habits (droxtals, hollow/solid columns, plates, solid/hollow bullet rosettes, aggregate of solid columns, and small/large aggregates of plates). The scattering properties for these individual habits incorporate recent advances in light-scattering computations. The influence of ice particle surface roughness on the ice cloud radiative effect is determined through simulations with the Fu-Liou and the GCM version of the Rapid Radiative Transfer Model (RRTMG) codes and the National Center for Atmospheric Research Community Atmosphere Model (CAM, version 5.1). The differences in shortwave (SW) and longwave (LW) radiative effect at both the top of the atmosphere and the surface are determined for smooth and severely roughened ice particles. While the influence of particle roughening on the single-scattering properties is negligible in the LW, the results indicate that ice crystal roughness can change the SW forcing locally by more than 10 W m(exp −2) over a range of effective diameters. The global-averaged SW cloud radiative effect due to ice particle surface roughness is estimated to be roughly 1-2 W m(exp −2). The CAM results indicate that ice particle roughening can result in a large regional SW radiative effect and a small but nonnegligible increase in the global LW cloud radiative effect.

clouds↗

DOE OSTI2013

Effect of shells on photoluminescence of aqueous CdTe quantum dots

Graphical abstract: Size-tunable CdTe coated with several shells using an aqueous solution synthesis. CdTe/CdS/ZnS quantum dots exhibited high PL efficiency up to 80% which implies the promising applications for biomedical labeling. - Highlights: • CdTe quantum dots were fabricated using an aqueous synthesis. • CdS, ZnS, and CdS/ZnS shells were subsequently deposited on CdTe cores. • Outer ZnS shells provide an efficient confinement of electron and hole inside the QDs. • Inside CdS shells can reduce the strain on the QDs. • Aqueous CdTe/CdS/ZnS QDs exhibited high stability and photoluminescence efficiency of 80%. - Abstract: CdTe cores with various sizes were fabricated in aqueous solutions. Inorganic shells including CdS, ZnS, and CdS/ZnS were subsequently deposited on the cores through a similar aqueous procedure to investigate the effect of shells on the photoluminescence properties of the cores. In the case of CdTe/CdS/ZnS quantum dots, the outer ZnS shell provides an efficient confinement of electron and hole wavefunctions inside the quantum dots, while the middle CdS shell sandwiched between the CdTe core and ZnS shell can be introduced to obviously reduce the strain on the quantum dots because the lattice parameters of CdS is situated at the intermediate-level between those of CdTe and ZnS. In comparison with CdTe/ZnS core–shell quantum dots, the as-prepared water-soluble CdTe/CdS/ZnS quantum dots in our case can exhibit high photochemical stability and photoluminescence efficiency up to 80% in an aqueous solution, which implies the promising applications in the field of biomedical labeling.

36 MATERIALS SCIENCE↗

DOE OSTI2013

An Analysis of the Short-Term Cloud Feedback Using MODIS Data

Abstract not provided

58 GEOSCIENCES↗

NASA NTRS2013

A Numerical Combination of Extended Boundary Condition Method and Invariant Imbedding Method Applied to Light Scattering by Large Spheroids and Cylinders

The extended boundary condition method (EBCM) and invariant imbedding method (IIM) are two fundamentally different T-matrix methods for the solution of light scattering by nonspherical particles. The standard EBCM is very efficient but encounters a loss of precision when the particle size is large, the maximum size being sensitive to the particle aspect ratio. The IIM can be applied to particles in a relatively large size parameter range but requires extensive computational time due to the number of spherical layers in the particle volume discretization. A numerical combination of the EBCM and the IIM (hereafter, the EBCM+IIM) is proposed to overcome the aforementioned disadvantages of each method. Even though the EBCM can fail to obtain the T-matrix of a considered particle, it is valuable for decreasing the computational domain (i.e., the number of spherical layers) of the IIM by providing the initial T-matrix associated with an iterative procedure in the IIM. The EBCM+IIM is demonstrated to be more efficient than the IIM in obtaining the optical properties of large size parameter particles beyond the convergence limit of the EBCM. The numerical performance of the EBCM+IIM is illustrated through representative calculations in spheroidal and cylindrical particle cases.

invariant imbeddings↗

DOE OSTI2013

Electronic Structures and Magnetic Properties of MoS2 Nanostructures: Atomic Defects, Nanoholes, Nanodots and Antidots

MoS2-based nanostructures, including atomic defect, nanohole, nanodot and antidot, are characterized with spin-polarized density functional theory. The S-vacancy defect is more likely to form than the Mo-vacancy defect due to the formation of Mo-Mo metallic bonds. Among different shaped nanoholes and nanodots, triangle ones associated with ferromagnetic characteristic are the most energetically favorable, and exhibit unexpected large spin moment that is scaled linearly with edged length.

Environmental Molecular Sciences Laboratory↗

NASA NTRS2013

Impact of Radiatively Interactive Dust Aerosols in the NASA GEOS-5 Climate Model: Sensitivity to Dust Particle Shape and Refractive Index

We investigate the radiative effects of dust aerosols in the NASA GEOS-5 atmospheric general circulation model. GEOS-5 is improved with the inclusion of a sectional aerosol and cloud microphysics module, the Community Aerosol and Radiation Model for Atmospheres (CARMA). Into CARMA we introduce treatment of the dust and sea salt aerosol lifecycle, including sources, transport evolution, and sinks. The aerosols are radiatively coupled to GEOS-5, and we perform a series of multi-decade AMIP-style simulations in which dust optical properties (spectral refractive index and particle shape distribution) are varied. Optical properties assuming spherical dust particles are from Mie theory, while those for non-spherical shape distributions are drawn from a recently available database for tri-axial ellipsoids. The climatologies of the various simulations generally compare well to data from the MODIS, MISR, and CALIOP space-based sensors, the ground-based AERONET, and surface measurements of dust deposition and concentration. Focusing on the summertime Saharan dust cycle we show significant variability in our simulations resulting from different choices of dust optical properties. Atmospheric heating due to dust enhances surface winds over important Saharan dust sources, and we find a positive feedback where increased dust absorption leads to increased dust emissions. We further find that increased dust absorption leads to a strengthening of the summertime Hadley cell circulation, increasing dust lofting to higher altitudes and strengthening the African Easterly Jet. This leads to a longer atmospheric residence time, higher altitude, and generally more northward transport of dust in simulations with the most absorbing dust optical properties. We find that particle shape, although important for radiance simulations, is a minor effect compared to choices of refractive index, although total atmospheric forcing is enhanced by greater than 10 percent for simulations incorporating a spheroidal shape distribution versus ellipsoidal or spherical shapes.

radiative forcing↗

DOE OSTI2013

Metal-Centered 17-Electron Radicals CpM(CO)3• (M = Cr, Mo, W): A Combined Negative Ion Photoelectron Spectroscopic and Theoretical Study

Despite the importance of group VI metal-centered 17-electron radicals CpM(CO)3 (Cp = 5-C5H5, M = Cr, Mo, W) in establishing many of the fundamental reactions now known for metal-centered radicals, spectroscopic characterization of their electronic properties and structures has been very challenging due to their high reactivity. Here we report a gas-phase study of these species by means of photodetachment photoelectron spectroscopy (PES) of their corresponding 18-electron anions and theoretical electronic structure calculations. Three well-separated spectral features are observed by PES for each anionic species. Electron affinities (EAs) of CpM(CO)3 were experimentally measured from the threshold of each spectrum to be 2.38 ± 0.02 (M = Cr), 2.63 ± 0.02 (Mo), and 2.63 ± 0.01 eV for (W), well correlated with the reported redox potentials measured in solution. Theoretical calculations for all anionic and neutral (radical) species gave calculated EAs and band gaps that are in good agreement with the experimental data. Molecular orbital (MO) analyses for each anion indicate that the top three occupied MOs are mainly metal-based and contribute to the first spectral feature, whereas the next two MOs are largely from C5H5 moiety and contribute to the second spectral feature. The calculations further exhibit appreciable anion-to-neutral structural changes for all three species but with the change for the W species being the smallest, consistent with the W spectra being better resolved than the other two.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2013

Enhancement of methanol electrocatalytic oxidation on platinized WO{sub 3}–TiO{sub 2} composite electrode under visible light irradiation

Highlights: ► A ternary composite catalyst of Pt–WO{sub 3}–TiO{sub 2} has been synthesized. ► The introduction of WO{sub 3} extends its absorption edge to visible light region. ► The electrode displays high electrocatalytic activity. ► With visible light irradiation, its electrocatalytic activity increases 70%. - Abstract: A ternary composite catalyst of Pt–WO{sub 3}–TiO{sub 2} has been successfully prepared by a chemical method. The prepared composite was systematically characterized by UV–vis diffuse reflectance absorption spectra (DRS), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), and transmission electron microscopy (TEM). The electrocatalytic properties of Pt–WO{sub 3}–TiO{sub 2} for methanol oxidation in an alkaline medium were evaluated by the cyclic voltammetry (CV) and chronoamperometry (CA) with or without visible light irradiation. Compared with the pure TiO{sub 2}, the introduction of WO{sub 3} extends its absorption edge to visible light region. Under visible light illumination, the Pt–WO{sub 3}–TiO{sub 2} composite catalyst exhibits higher electrocatalytic activity toward methanol oxidation in comparison with its counterpart, the pure Pt–TiO{sub 2} catalyst.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Covalency in Metal-Oxygen Multiple Bonds Evaluated Using Oxygen K-edge Spectroscopy and Electronic Structure Theory

Advancing theories of how metal–oxygen bonding influences metal oxo properties can expose new avenues for innovation in materials science, catalysis, and biochemistry. Historically, spectroscopic analyses of the transition metal MO 4 x– anions have formed the basis for new M–O bonding theories. Herein, relative changes in M–O orbital mixing in MO 4 2– (M = Cr, Mo, W) and MO 4 – (M = Mn, Tc, Re) are evaluated for the first time by nonresonant inelastic X-ray scattering, X-ray absorption spectroscopy using fluorescence and transmission (via a scanning transmission X-ray microscope), and time-dependent density functional theory. The results suggest that moving from Group 6 to Group 7 or down the triads increases M–O e* (π*) mixing; for example, it more than doubles in ReO 4 – relative to CrO 4 2– . Mixing in the t2* orbitals (σ* + π*) remains relatively constant within the same Group, but increases on moving from Group 6 to Group 7. These unexpected changes in orbital energy and composition for formally isoelectronic tetraoxometalates are evaluated in terms of periodic trends in d orbital energy and radial extension.

Minasian, Stefan G↗

DOE OSTI2013

Tetrahalide Complexes of the [U(NR)(2)]2+ Ion: Synthesis, Theory, and Chlorine K-Edge X-ray Absorption Spectroscopy

Synthetic routes to salts containing uranium bisimido tetrahalide anions [U(NR)(2)X-4](2-) (X = Cl-, Br-) and non-coordinating NEt4+ and PPh4+ countercations are reported. In general, these compounds can be prepared from U(NR)(2)I-2(THF)(x) (x = 2 and R = 'Bu, Ph; x = 3 and R = Me) upon addition of excess halide. In addition to providing stable coordination complexes with Cl-, the [U(NMe)(2)](2 +) cation also reacts with Br- to form stable [NEt4](2)[U(NMe)(2)Br-4] complexes. These materials were used as a platform to compare electronic structure and bonding in [U(NR)(2)](2+) with [UO2](2+). Specifically, Cl K-edge X-ray absorption spectroscopy (XAS) and both ground-state and time-dependent hybrid density functional theory (DFT and TDDFT) were used to probe U-Cl bonding interactions in [PPh4](2)[U((NBu)-Bu-t)(2)Cl-4] and [PPh4](2)[UO2Cl4]. The DFT and XAS results show the total amount of Cl 3p character mixed with the U 5f orbitals was roughly 7-10% per U-Cl bond for both compounds, which shows that moving from oxo to imido has little effect on orbital mixing between the U 5f and equatorial Cl 3p orbitals. The results are presented in the context of recent Cl K-edge XAS and DFT studies on other hexavalent uranium chloride systems with fewer oxo or imido ligands.

Environmental Molecular Sciences Laboratory↗

NASA NTRS2013

Spectrally Consistent Scattering, Absorption, and Polarization Properties of Atmospheric Ice Crystals at Wavelengths from 0.2 to 100 um

A data library is developed containing the scattering, absorption, and polarization properties of ice particles in the spectral range from 0.2 to 100 microns. The properties are computed based on a combination of the Amsterdam discrete dipole approximation (ADDA), the T-matrix method, and the improved geometric optics method (IGOM). The electromagnetic edge effect is incorporated into the extinction and absorption efficiencies computed from the IGOM. A full set of single-scattering properties is provided by considering three-dimensional random orientations for 11 ice crystal habits: droxtals, prolate spheroids, oblate spheroids, solid and hollow columns, compact aggregates composed of eight solid columns, hexagonal plates, small spatial aggregates composed of 5 plates, large spatial aggregates composed of 10 plates, and solid and hollow bullet rosettes. The maximum dimension of each habit ranges from 2 to 10,000 microns in 189 discrete sizes. For each ice crystal habit, three surface roughness conditions (i.e., smooth, moderately roughened, and severely roughened) are considered to account for the surface texture of large particles in the IGOM applicable domain. The data library contains the extinction efficiency, single-scattering albedo, asymmetry parameter, six independent nonzero elements of the phase matrix (P11, P12, P22, P33, P43, and P44), particle projected area, and particle volume to provide the basic single-scattering properties for remote sensing applications and radiative transfer simulations involving ice clouds. Furthermore, a comparison of satellite observations and theoretical simulations for the polarization characteristics of ice clouds demonstrates that ice cloud optical models assuming severely roughened ice crystals significantly outperform their counterparts assuming smooth ice crystals.

Optical properties↗

NASA NTRS2012

Efficient Implementation of the Invariant Imbedding T-Matrix Method and the Separation of Variables Method Applied to Large Nonspherical Inhomogeneous Particles

Three terms, ''Waterman's T-matrix method'', ''extended boundary condition method (EBCM)'', and ''null field method'', have been interchangeable in the literature to indicate a method based on surface integral equations to calculate the T-matrix. Unlike the previous method, the invariant imbedding method (IIM) calculates the T-matrix by the use of a volume integral equation. In addition, the standard separation of variables method (SOV) can be applied to compute the T-matrix of a sphere centered at the origin of the coordinate system and having a maximal radius such that the sphere remains inscribed within a nonspherical particle. This study explores the feasibility of a numerical combination of the IIM and the SOV, hereafter referred to as the IIMþSOV method, for computing the single-scattering properties of nonspherical dielectric particles, which are, in general, inhomogeneous. The IIMþSOV method is shown to be capable of solving light-scattering problems for large nonspherical particles where the standard EBCM fails to converge. The IIMþSOV method is flexible and applicable to inhomogeneous particles and aggregated nonspherical particles (overlapped circumscribed spheres) representing a challenge to the standard superposition T-matrix method. The IIMþSOV computational program, developed in this study, is validated against EBCM simulated spheroid and cylinder cases with excellent numerical agreement (up to four decimal places). In addition, solutions for cylinders with large aspect ratios, inhomogeneous particles, and two-particle systems are compared with results from discrete dipole approximation (DDA) computations, and comparisons with the improved geometric-optics method (IGOM) are found to be quite encouraging.

Invariant imbedding method↗

DOE OSTI2012

Tensile Strain Switched Ferromagnetism in Layered NbS2 and NbSe2

Developing approaches to effectively induce and control the magnetic states is critical to the use of magnetic nanostructures in quantum information devices but is still challenging. Here we have demonstrated, by employing the density functional theory calculations, an existence of infinite magnetic sheets with structural integrity and magnetic homogeneity. Examination from a series of transition metal dichalcogenides shows that the biaxial tensile strained NbS2 and NbSe2 structures can be magnetized with a ferromagnetic character due to the competitive effects of through-bond interaction and through-space interaction. The estimated Curie temperatures (387 and 542 K under the 10% strain for NbS2 and NbSe2 structures, respectively) suggest that the unique ferromagnetic character can be achieved above room temperature. The self-exchange of population between 4d orbitals of Nb atom that leads to the exchange splitting is the mechanism behind the transition of the spin moment. The induced magnetic moments can be significantly enhanced by the tensile strain, even giving rise to half-metallic character with the strong spin polarization around the Fermi level. Given the recent progress that the desired strain can be achieved on two-dimensional nanostructures, such as graphene and BN layer in a controlled way, we believe that our calculated results are suitable for experimental verification and implementation opening a new path to explore the spintronics in pristine two-dimensional nanostructures.

biaxial strain↗

NASA NTRS2012

Simulations of Infrared Radiances Over a Deep Convective Cloud System Observed During TC4: Potential for Enhancing Nocturnal Ice Cloud Retrievals

Retrievals of ice cloud properties using infrared measurements at 3.7, 6.7, 7.3, 8.5, 10.8, and 12.0 microns can provide consistent results regardless of solar illumination, but are limited to cloud optical thicknesses tau < approx.6. This paper investigates the variations in radiances at these wavelengths over a deep convective cloud system for their potential to extend retrievals of tau and ice particle size D(sub e) to optically thick clouds. Measurements from the Moderate Resolution Imaging Spectroradiometer Airborne Simulator--ASTER, the Scanning High-resolution Interferometer Sounder, the Cloud Physics Lidar (CPL), and the Cloud Radar System (CRS) aboard the NASA ER-2 aircraft during the NASA TC4 (Tropical Composition, Cloud and Climate Coupling) experiment flight during 5 August 2007, are used to examine the retrieval capabilities of infrared radiances over optically thick ice clouds. Simulations based on coincident in-situ measurements and combined cloud tau from CRS and CPL measurements are comparable to the observations. They reveal that brightness temperatures at these bands and their differences (BTD) are sensitive to tau up to approx.20 and that for ice clouds having tau > 20, the 3.7 - 10.8 microns and 3.7 - 6.7 microns BTDs are the most sensitive to D(sub e). Satellite imagery appears consistent with these results. Keywords: clouds; optical depth; particle size; satellite; TC4; multispectral thermal infrared

Minnis, Patrick↗

NASA NTRS2012

Simulations of Infrared Radiances Over a Deep Convective Cloud System Observed During TC4- Potential for Enhancing Nocturnal Ice Cloud Retrievals

CRS and CPL↗

DOE OSTI2012

Dinuclear Metalloradicals Featuring Unsupported Metal-Metal Bonds

Unlike the very labile, unobservable radical cations [{l_brace}CpM(CO){sub 3}{r_brace}{sub 2}]{sup {sm_bullet}+} (M = W, Mo), derivatives [{l_brace}CpM(CO){sub 2}(PMe{sub 3}){r_brace}{sub 2}]{sup {sm_bullet}+} are stable enough to be isolated and characterized. Experimental and theoretical studies show that the shortened M-M bonds are of order 1 1/2, and that they are not supported by bridging ligands. The unpaired electron is fully delocalized, with a spin density of ca. 45% on each metal atom. We thank the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences and Geosciences for support of this work. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The EPR and computational studies were performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. We thank Dr. Charles Windisch for access to his UV-Vis-NIR spectrometer.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Electronic and Optical Properties of Two-dimensional Covalent Organic Frameworks

Two-dimensional covalent organic film with macrocyclic network under simple solvothermal conditions was recently synthesized experimentally [Colson, J. W.; et al. Science 2011, 332, 228], which offers immense potentials for optoelectronic applications as in the case of graphene. Here we systematically investigate the electronic and optical properties of such novel covalent organic frameworks (COF-5, TP-COF and NiPc PBBA-COF) as free-standing sheets using density-functional theory. The results shed considerable light on the nature of spatial carrier confinement with band offset. COF-5 exhibits a type-II heterojunction alignment with the significant valence and conduction band offsets, suggesting an effective spatial carrier separation of electrons and holes. In TP-COF, the valence offset is close to zero related to the dispersed distribution of photoexcited holes over the entire structure, while the conduction-band offset is still remarkable, indicating the effective confinement of photoexcited electrons. NiPc PBBACOF presents a type-I heterojunction alignment where the band-edged wave functions are localized in the same region, achieving the effective spatial carrier congregation. The calculated absorption peaks of the optical absorption of TP-COF and NiPc-PBBA COF frameworks are in agreement with experimental measurements, thus providing theoretical insights into experimental observed transmission spectra of these frameworks.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Determination of Ice Cloud Models Using MODIS and MISR Data

Representation of ice clouds in radiative transfer simulations is subject to uncertainties associated with the shapes and sizes of ice crystals within cirrus clouds. In this study, we examined several ice cloud models consisting of smooth, roughened, homogeneous and inhomogeneous hexagonal ice crystals with various aspect ratios. The sensitivity of the bulk scattering properties and solar reflectances of cirrus clouds to specific ice cloud models is investigated using the improved geometric optics method (IGOM) and the discrete ordinates radiative transfer (DISORT) model. The ice crystal habit fractions in the ice cloud model may significantly affect the simulations of cloud reflectances. A new algorithm was developed to help determine an appropriate ice cloud model for application to the satellite-based retrieval of ice cloud properties. The ice cloud particle size retrieved from Moderate Resolution Imaging Spectroradiometer (MODIS) data, collocated with Multi-angle Imaging Spectroradiometer (MISR) observations, is used to infer the optical thicknesses of ice clouds for nine MISR viewing angles. The relative differences between view-dependent cloud optical thickness and the averaged value over the nine MISR viewing angles can vary from −0.5 to 0.5 and are used to evaluate the ice cloud models. In the case for 2 July 2009, the ice cloud model with mixed ice crystal habits is the best fit to the observations (the root mean square (RMS) error of cloud optical thickness reaches 0.365). This ice cloud model also produces consistent cloud property retrievals for the nine MISR viewing configurations within the measurement uncertainties.

MODIS↗