Engineering topics

Yang, Ping

Publications and source records attributed to Yang, Ping.

At least 181 records · Page 10

NASA NTRS2015

Ultrafast High Accuracy PCRTM_SOLAR Model for Cloudy Atmosphere

An ultrafast high accuracy PCRTM_SOLAR model is developed based on PCA compression and principal component-based radiative transfer model (PCRTM). A fast algorithm for simulation of multi-scattering properties of cloud and/or aerosols is integrated into the fast infrared PCRTM. We completed radiance simulation and training for instruments, such as IASI, AIRS, CrIS, NASTI and SHIS, under diverse conditions. The new model is 5 orders faster than 52-stream DISORT with very high accuracy for cloudy sky radiative transfer simulation. It is suitable for hyperspectral remote data assimilation and cloudy sky retrievals.

Yang, Qiguang↗

DOE OSTI2015

Self-assembly and photoluminescence evolution of hydrophilic and hydrophobic quantum dots in sol–gel processes

Graphical abstract: Highly luminescent quantum dots (QDs) with tunable photoluminescence (PL) wavelength were assembled into various morphologies including chain, hollow spheres, fibers, and ring structures through sol–gel processes. The PL properties during assembly as investigated. - Highlights: • Highly luminescent quantum dots (QDs) were synthesized from several ligands. • The evolution of PL in self-assembly via sol–gel processes was investigated. • CdTe QDs were assembled into a chain by controlling hydrolysis and condensation reactions. • Hollow spheres, fibers, and ring structures were created via CdSe/ZnS QDs in sol–gel processes. - Abstract: Highly luminescent quantum dots (QDs) with tunable photoluminescence (PL) wavelength were synthesized from several ligands to investigate the PL evolution in QD self-assembly via sol–gel processes. After ligand exchange, CdTe QDs were assembled into a chain by controlling the hydrolysis and condensation reaction of 3-mercaptopropyl-trimethoxysilane. The chain was then coated with a SiO{sub 2} shell from tetraethyl orthosilicate (TEOS). Hollow spheres, fibers, and ring structures were created from CdSe/ZnS QDs via various sol–gel processes. CdTe QDs revealed red-shifted and narrowed PL spectrum after assembly compared with their initial one. In contrast, the red-shift of PL spectra of CdSe/ZnS QDs is small. By optimizing experimental conditions, SiO{sub 2} spheres with multiple CdSe/ZnS QDs were fabricated using TEOS and MPS. The QDs in these SiO{sub 2} spheres retained their initial PL properties. This result is useful for application because of their high stability and high PL efficiency of 33%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Oroxin B selectively induces tumor-suppressive ER stress and concurrently inhibits tumor-adaptive ER stress in B-lymphoma cells for effective anti-lymphoma therapy

Cancer cells have both tumor-adaptive and -suppressive endoplasmic reticulum (ER) stress machineries that determine cell fate. In malignant tumors including lymphoma, constant activation of tumor-adaptive ER stress and concurrent reduction of tumor-suppressive ER stress favors cancer cell proliferation and tumor growth. Current ER stress-based anti-tumor drugs typically activate both tumor-adaptive and -suppressive ER stresses, resulting in low anti-cancer efficacy; hence, selective induction of tumor-suppressive ER stress and inhibition of tumor-adaptive ER stress are new strategies for novel anti-cancer drug discovery. Thus far, specific tumor-suppressive ER stress therapeutics have remained absent in clinical settings. In this study, we explored unique tumor-suppressive ER stress agents from the traditional Chinese medicinal herb Oroxylum indicum, and found that a small molecule oroxin B selectively induced tumor-suppressive ER stress in malignant lymphoma cells, but not in normal cells, effectively inhibited lymphoma growth in vivo, and significantly prolonged overall survival of lymphoma-xenografted mice without obvious toxicity. Mechanistic studies have revealed that the expression of key tumor-adaptive ER-stress gene GRP78 was notably suppressed by oroxin B via down-regulation of up-stream key signaling protein ATF6, while tumor-suppressive ER stress master gene DDIT3 was strikingly activated through activating the MKK3-p38 signaling pathway, correcting the imbalance between tumor-suppressive DDIT3 and tumor-adaptive GRP78 in lymphoma. Together, selective induction of unique tumor-suppressive ER stress and concurrent inhibition of tumor-adaptive ER stress in malignant lymphoma are new and feasible approaches for novel anti-lymphoma drug discovery and anti-lymphoma therapy. - Highlights: • Oroxin B selectively induces tumor-suppressive ER stress in B-lymphoma cells. • Oroxin B significantly prolonged overall survival of lymphoma-xenografted mice. • Oroxin B effectively exerts anti-lymphoma without obvious toxicity. • Oroxin B promotes tumor-suppressive DDIT3 and inhibits tumorigenic GRP78.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Bond-bending isomerism of Au 2 I 3 - : Competition between covalent bonding and aurophilicity

We report a joint photoelectron spectroscopy and theoretical investigation of the gaseous Au 2 I 3 – cluster, which is found to exhibit two types of isomers due to competition between Au–I covalent bonding and Au–Au aurophilic interactions. The covalent bonding favors a bent IAuIAuI – structure with an obtuse Au–I–Au angle (100.7°), while aurophilic interactions pull the two Au atoms much closer, leading to an acutely bent structure (72.0°) with an Au–Au distance of 3.08 Å. The two isomers are separated by a small barrier and are nearly degenerate with the obtuse isomer being slightly more stable. At low temperature, only the obtuse isomer is observed; distinct experimental evidence is observed for the co-existence of a combination of isomers with both acute and obtuse bending angles at room temperature. As a result, the two bond-bending isomers of Au 2 I 3 – reveal a unique example of one molecule being able to oscillate between different structures as a result of two competing chemical forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Dehydroeffusol effectively inhibits human gastric cancer cell-mediated vasculogenic mimicry with low toxicity

Accumulated data has shown that various vasculogenic tumor cells, including gastric cancer cells, are able to directly form tumor blood vessels via vasculogenic mimicry, supplying oxygen and nutrients to tumors, and facilitating progression and metastasis of malignant tumors. Therefore, tumor vasculogenic mimicry is a rational target for developing novel anticancer therapeutics. However, effective antitumor vasculogenic mimicry-targeting drugs are not clinically available. In this study, we purified 2,7-dihydroxyl-1-methyl-5-vinyl-phenanthrene, termed dehydroeffusol, from the traditional Chinese medicinal herb Juncus effusus L., and found that dehydroeffusol effectively inhibited gastric cancer cell-mediated vasculogenic mimicry in vitro and in vivo with very low toxicity. Dehydroeffusol significantly suppressed gastric cancer cell adhesion, migration, and invasion. Molecular mechanistic studies revealed that dehydroeffusol markedly inhibited the expression of a vasculogenic mimicry master gene VE-cadherin and reduced adherent protein exposure on the cell surface by inhibiting gene promoter activity. In addition, dehydroeffusol significantly decreased the expression of a key vasculogenic gene matrix metalloproteinase 2 (MMP2) in gastric cancer cells, and diminished MMP2 protease activity. Together, our results showed that dehydroeffusol effectively inhibited gastric cancer cell-mediated vasculogenic mimicry with very low toxicity, suggesting that dehydroeffusol is a potential drug candidate for anti-gastric cancer neovascularization and anti-gastric cancer therapy. - Highlights: • Dehydroeffusol markedly inhibits gastric cancer cell-mediated vasculogenic mimicry. • Dehydroeffusol suppresses the expression of vasculogenic mimicry key gene VE-cadherin. • Dehydroeffusol decreases the MMP2 expression and activity in gastric cancer cells. • Dehydroeffusol is a potential anti-cancer drug candidate with very low toxicity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Selective growth of single phase VO{sub 2}(A, B, and M) polymorph thin films

We demonstrate the growth of high quality single phase films of VO{sub 2}(A, B, and M) on SrTiO{sub 3} substrate by controlling the vanadium arrival rate (laser frequency) and oxidation of the V atoms. A phase diagram has been developed (oxygen pressure versus laser frequency) for various phases of VO{sub 2} and their electronic properties are investigated. VO{sub 2}(A) phase is insulating VO{sub 2}(B) phase is semi-metallic, and VO{sub 2}(M) phase exhibits a metal-insulator transition, corroborated by photo-electron spectroscopic studies. The ability to control the growth of various polymorphs opens up the possibility for novel (hetero)structures promising new device functionalities.

36 MATERIALS SCIENCE↗

NASA NTRS2015

A Fast Visible-Infrared Imaging Radiometer Suite Simulator for Cloudy Atmopheres

A fast instrument simulator is developed to simulate the observations made in cloudy atmospheres by the Visible Infrared Imaging Radiometer Suite (VIIRS). The correlated k-distribution (CKD) technique is used to compute the transmissivity of absorbing atmospheric gases. The bulk scattering properties of ice clouds used in this study are based on the ice model used for the MODIS Collection 6 ice cloud products. Two fast radiative transfer models based on pre-computed ice cloud look-up-tables are used for the VIIRS solar and infrared channels. The accuracy and efficiency of the fast simulator are quantify in comparison with a combination of the rigorous line-by-line (LBLRTM) and discrete ordinate radiative transfer (DISORT) models. Relative errors are less than 2 for simulated TOA reflectances for the solar channels and the brightness temperature differences for the infrared channels are less than 0.2 K. The simulator is over three orders of magnitude faster than the benchmark LBLRTM+DISORT model. Furthermore, the cloudy atmosphere reflectances and brightness temperatures from the fast VIIRS simulator compare favorably with those from VIIRS observations.

VIIRS Instrument Simulator↗

DOE OSTI2014

Facile synthesis and photoluminescence mechanism of graphene quantum dots

We report a facile hydrothermal synthesis of intrinsic fluorescent graphene quantum dots (GQDs) with two-dimensional morphology. This synthesis uses glucose, concentrate sulfuric acid, and deionized water as reagents. Concentrated sulfuric acid is found to play a key role in controlling the transformation of as-prepared hydrothermal products from amorphous carbon nanodots to well-crystallized GQDs. These GQDs show typical absorption characteristic for graphene, and have nearly excitation-independent ultraviolet and blue intrinsic emissions. Temperature-dependent PL measurements have demonstrated strong electron-electron scattering and electron-phonon interactions, suggesting a similar temperature behavior of GQDs to inorganic semiconductor quantum dots. According to optical studies, the ultraviolet emission is found to originate from the recombination of electron-hole pairs localized in the C=C bonds, while the blue emission is from the electron transition of sp{sup 2} domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2014

A Two-Habit Ice Cloud Optical Property Parameterization for GCM Application

We present a novel ice cloud optical property parameterization based on a two-habit ice cloud model that has been proved to be optimal for remote sensing applications. The two-habit ice model is developed with state-of-the-art numerical methods for light scattering property calculations involving individual columns and column aggregates with the habit fractions constrained by in-situ measurements from various field campaigns. Band-averaged bulk ice cloud optical properties including the single-scattering albedo, the mass extinction/absorption coefficients, and the asymmetry factor are parameterized as functions of the effective particle diameter for the spectral bands involved in the broadband radiative transfer models. Compared with other parameterization schemes, the two-habit scheme generally has lower asymmetry factor values (around 0.75 at the visible wavelengths). The two-habit parameterization scheme was widely tested with the broadband radiative transfer models (i.e. Rapid Radiative Transfer Model, GCM version) and global circulation models (GCMs, i.e. Community Atmosphere Model, version 5). Global ice cloud radiative effects at the top of the atmosphere are also analyzed from the GCM simulation using the two-habit parameterization scheme in comparison with CERES satellite observations.

Yi, Bingqi↗

DOE OSTI2014

Covalently Bound Tetracoordinated Organoborons are Superhalogens: A Combined Negative Ion Photoelectron Spectroscopy and Theoretical Study

Molecular species with electron affinities (EAs) larger than that of the chlorine atom (3.6131 eV) are superhalogens. The corresponding negative ions, namely, superhalogen anions, are intrinsically very stable with high electron binding energies (EBEs), and widely exist as building blocks of bulk materials and ionic liquids. The most common superhalogen anions proposed and confirmed to date are either ionic salts or compact inorganic species. Herein we report a new class of superhalogen species, a series of tetracoordinated organoboron anions [BL4]– (L = phenyl (1), 4-fluorophenyl (2), 1-imidazolyl (3), L4 = H(pyrazolyl)3 (4)) with bulky organic ligands covalently bound to the central B atom. Negative ion photoelectron spectroscopy (NIPES) reveals all of these anions possessing EBEs higher than that of Cl- with the adiabatic / vertical detachment energy (ADE / VDE) of 4.44/4.8 (1), 4.78/5.2 (2), 5.08/5.4 (3), and 4.59/4.9 eV (4), respectively. First-principles calculations confirmed high EBEs of [BL4]– and predicted that these anions are thermodynamically stable against fragmentation. The unraveled superhalogen nature of these species provides a molecular basis to explain the wide-range applications of tetraphenylborate (TPB) (1) and trispyrazolylborate (Tp) (4) in many areas spanning from industrial waste treatment to soft material synthesis and organometallic chemistry

Environmental Molecular Sciences Laboratory↗

DOE OSTI2014

What is the effect of LiDAR-derived DEM resolution on large-scale watershed model results?

This paper examines the effect of raster cell size on hydrographic feature extraction and hydrological modeling using LiDAR derived DEMs. LiDAR datasets for three experimental watersheds were converted to DEMs at various cell sizes. Watershed boundaries and stream networks were delineated from each DEM and were compared to reference data. Hydrological simulations were conducted and the outputs were compared. Smaller cell size DEMs consistently resulted in less difference between DEM-delineated features and reference data. However, minor differences been found between streamflow simulations resulted for a lumped watershed model run at daily simulations aggregated at an annual average. These findings indicate that while higher resolution DEM grids may result in more accurate representation of terrain characteristics, such variations do not necessarily improve watershed scale simulation modeling. Hence the additional expense of generating high resolution DEM's for the purpose of watershed modeling at daily or longer time steps may not be warranted.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2014

Quantitative Methods for Comparing Different Polyline Stream Network Models

Two techniques for exploring relative horizontal accuracy of complex linear spatial features are described and sample source code (pseudo code) is presented for this purpose. The first technique, relative sinuosity, is presented as a measure of the complexity or detail of a polyline network in comparison to a reference network. We term the second technique longitudinal root mean squared error (LRMSE) and present it as a means for quantitatively assessing the horizontal variance between two polyline data sets representing digitized (reference) and derived stream and river networks. Both relative sinuosity and LRMSE are shown to be suitable measures of horizontal stream network accuracy for assessing quality and variation in linear features. Both techniques have been used in two recent investigations involving extracting of hydrographic features from LiDAR elevation data. One confirmed that, with the greatly increased resolution of LiDAR data, smaller cell sizes yielded better stream network delineations, based on sinuosity and LRMSE, when using LiDAR-derived DEMs. The other demonstrated a new method of delineating stream channels directly from LiDAR point clouds, without the intermediate step of deriving a DEM, showing that the direct delineation from LiDAR point clouds yielded an excellent and much better match, as indicated by the LRMSE.

58 GEOSCIENCES↗

NASA NTRS2014

Assessment of the Accuracy of the Conventional Ray-Tracing Technique: Implications in Remote Sensing and Radiative Transfer Involving Ice Clouds.

A fundamental problem in remote sensing and radiative transfer simulations involving ice clouds is the ability to compute accurate optical properties for individual ice particles. While relatively simple and intuitively appealing, the conventional geometric-optics method (CGOM) is used frequently for the solution of light scattering by ice crystals. Due to the approximations in the ray-tracing technique, the CGOM accuracy is not well quantified. The result is that the uncertainties are introduced that can impact many applications. Improvements in the Invariant Imbedding T-matrix method (II-TM) and the Improved Geometric-Optics Method (IGOM) provide a mechanism to assess the aforementioned uncertainties. The results computed by the II-TMþIGOM are considered as a benchmark because the IITM solves Maxwell's equations from first principles and is applicable to particle size parameters ranging into the domain at which the IGOM has reasonable accuracy. To assess the uncertainties with the CGOM in remote sensing and radiative transfer simulations, two independent optical property datasets of hexagonal columns are developed for sensitivity studies by using the CGOM and the II-TMþIGOM, respectively. Ice cloud bulk optical properties obtained from the two datasets are compared and subsequently applied to retrieve the optical thickness and effective diameter from Moderate Resolution Imaging Spectroradiometer (MODIS) measurements. Additionally, the bulk optical properties are tested in broadband radiative transfer (RT) simulations using the general circulation model (GCM) version of the Rapid Radiative Transfer Model (RRTMG) that is adopted in the National Center for Atmospheric Research (NCAR) Community Atmosphere Model (CAM, version 5.1). For MODIS retrievals, the mean bias of uncertainties of applying the CGOM in shortwave bands (0.86 and 2.13 micrometers) can be up to 5% in the optical thickness and as high as 20% in the effective diameter, depending on cloud optical thickness and effective diameter. In the MODIS infrared window bands centered at 8.5, 11, and 12 micrometers biases in the optical thickness and effective diameter are up to 12% and 10%, respectively. The CGOM-based simulation errors in ice cloud radiative forcing calculations are on the order of 10Wm(exp 2).

remote sensing↗

DOE OSTI2014

Effect of Ligands on Characteristics of (CdSe)13 Quantum Dot

The widespread applications of quantum dots (QDs) have spurred an increasing interest in the study of their coating ligands, which can not only protect the electronic structures of the central QDs, but also control their permeability through biological membranes with both size and shape. In this work, we have used density functional theory (DFT) to investigate the electronic structures of (CdSe)13 passivated by OPMe2(CH2)nMe ligands with different lengths and various numbers of branches (Me=methyl group, n = 0, 1-3). Our results show that the absorption peak in the ultraviolet-visible (UV-vis) spectra displays a clear blue-shift, on the scale of ~100 nm, upon the binding of ligands. Once the total number of ligands bound with (CdSe)13 reached a saturated number (9 or 10), no more blue-shift occurred in the absorption peak in the UV-vis spectra. On the other hand, the aliphatic chain length of ligands has a negligible effect on the optical properties of the QD core. Analyses of the bonding characteristics confirm that optical transitions are dominantly governed by the central QD core rather than the organic passivation. Interestingly, the density of states (DOS) share similar characteristics as vibrational spectra, even though there is no coordination vibration mode between the ligands and the central QD. These findings might provide insights on the material design for the passivation of quantum dots for biomedical applications.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2014

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 peroxyanions, MO4x-, have formed the basis for new M O bonding theories. Herein, relative changes in M O orbital mixing in MO42- (M = Cr, Mo, W) and MO41- (M = Mn, Tc, Re) are evaluated for the first time by non-resonant inelastic X-ray scattering, X-ray absorption spectroscopy using fluorescence and transmission (via a scanning transmission X-ray microscope), and linear-response density functional theory. The results suggest that moving from Group 6 to Group 7 or down the triads increases M O e () mixing. Meanwhile, t2 mixing ( + ) remains relatively constant within the same Group. These unexpected changes in frontier orbital energy and composition are evaluated in terms of periodic trends in d orbital energy and radial extension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Dissociative Binding of Carboxylic Acid Ligand on Nanoceria Surface in Aqueous Solution: A Joint in Situ Spectroscopic Characterization and First-Principles Study

Carboxylic acid is a common ligand anchoring group to functionalize nanoparticle surfaces. Its binding structures and mechanisms as a function of the oxidation states of metal oxide nanoparticle surfaces are not well characterized experimentally. We present an in situ sum frequency generation vibrational spectroscopy (SFG-VS) study on the binding of deuterated acetic acid on ceria nanoparticles in the aqueous solution. In the SFG experiment, ceria nanoparticles were deposited on the flat surface of a CaF2 hemisphere in contact with acetic acid solutions. While the ceria nanoparticle deprotonated the acetic acid, the CaF2 surface could not. Thus, the binding of the deprotonated acetic acid on ceria can be selectively probed. SFG spectra revealed that the binding modes of the carboxylate group depend on the oxidation states of the ceria surfaces. SFG polarization analysis suggested that the bidentate chelating and bridging binding modes co-exist on the reduced ceria surfaces, while the oxidized ceria surfaces are dominated by the bidentate bridging mode. The direct spectroscopic evidence helps to clarify the binding structures and mechanisms on the ceria nanoparticles. Furthermore, the middle-infrared (IR) transparent CaF2 and its chemical inertness make CaF2 and similar substrate materials good candidates for direct SFG-VS measurement of nanoparticle surface reactions and binding chem-istry.

aqueous solutions↗

DOE OSTI2013

Pt nanoparticles modified by rare earth oxides: Electronic effect and influence to catalytic hydrogenation of 3-phenoxybenzaldehyde

Graphical abstract: - Highlights: • The rare earths modified Pt/Al{sub 2}O{sub 3} were prepared by colloidal deposition method. • Modification of Pt by the rare earth enhanced catalytic hydrogenation activity. • The activity improvement is due to electron interaction between Pt and rare earth. • The hydrogenation mechanism of rare earth modified Pt catalyst was proposed. - Abstract: The rare earth elements (La, Ce, Nd, Sm, Pr, and Gd) modified Pt/Al{sub 2}O{sub 3} catalysts were prepared by the colloidal deposition and chemical reduction methods, respectively. Pt nanoparticles with average size 3 ± 0.5 nm were uniformly dispersed on the surface of Al{sub 2}O{sub 3} for the samples prepared by the colloidal deposition method, which exhibited higher activities in the hydrogenation of 3-phenoxybenzadehyde than the corresponding samples prepared by chemical reduction method. Moreover, except Gd, the catalysts modified by rare earth elements showed better catalytic performance than unmodified Pt/Al{sub 2}O{sub 3}. For Pt–Ce/Al{sub 2}O{sub 3} catalyst, when the weight percent of Pt and Ce was 0.5 and 0.25, respectively, the hydrogenation conversion of 3-phenoxybenzaldehyde was 97.3% after 6 h reaction. This activity improvement is due to the electronic interaction between Pt and rare earth elements, which was investigated by X-ray photoelectron spectroscopy.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Isolation of Two Agostic Isomers of an Organometallic Cation: Different Structures and Colors

Two isomers of [CpMo(CO)2(PiPr3)]+ were isolated, and both were characterized by x-ray crystallography and spectroscopic data. The two differ in the location of the agostic interaction with the metal, from either the CH (methine) or CH3 (methyl) group of the ligand. We thank the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences for support of this work. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. The 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.

agostic interactions↗