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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structure and phase transitions in niobium and tantalum derived nanoscale transition metal perovskites, Ba(Ti,MV)O3, M=Nb,Ta

The prospect of creating ferroelectric or high permittivity nanomaterials provides motivation for investigating complex transition metal oxides of the form Ba(Ti, MV)O3, where M = Nb or Ta. Solid state processing typically produces mixtures of crystalline phases, rarely beyond minimally doped Nb/Ta. Using a modified sol-gel method, we prepared single phase nanocrystals of Ba(Ti, M)O3. Compositional and elemental analysis puts the empirical formulas close to BaTi0.5Nb0.5O3−δ and BaTi0.5Ta0.5O3−δ. For both materials, a reversible temperature dependent phase transition (non-centrosymmetric to symmetric) is observed in the Raman spectrum in the region 533–583 K (260–310 °C); for Ba(Ti, Nb)O3, the onset is at 543 K (270 °C); and for Ba(Ti, Ta)O3, the onset is at 533 K (260 °C), which are comparable with 390–393 K (117–120 °C) for bulk BaTiO3. The crystal structure was resolved by examination of the powder x-ray diffraction and atomic pair distribution function (PDF) analysis of synchrotron total scattering data. It was postulated whether the structure adopted at the nanoscale was single or double perovskite. Double perovskites (A2B′B″O6) are characterized by the type and extent of cation ordering, which gives rise to higher symmetry crystal structures. PDF analysis was used to examine all likely candidate structures and to look for evidence of higher symmetry. The feasible phase space that evolves includes the ordered double perovskite structure Ba2(Ti, MV)O6 (M = Nb, Ta) Fm-3m, a disordered cubic structure, as a suitable high temperature analog, Ba(Ti, MV)O3Pm-3m, and an orthorhombic Ba(Ti, MV)O3Amm2, a room temperature structure that presents an unusually high level of lattice displacement, possibly due to octahedral tilting, and indication of a highly polarized crystal.

Chemistry↗
DOE OSTI2016

Reflection imaging of the Moon's interior using deep-moonquake seismic interferometry

The internal structure of the Moon has been investigated over many years using a variety of seismic methods, such as travel time analysis, receiver functions, and tomography. Here we propose to apply body-wave seismic interferometry to deep moonquakes in order to retrieve zero-offset reflection responses (and thus images) beneath the Apollo stations on the nearside of the Moon from virtual sources colocated with the stations. This method is called deep-moonquake seismic interferometry (DMSI). Our results show a laterally coherent acoustic boundary around 50 km depth beneath all four Apollo stations. We interpret this boundary as the lunar seismic Moho. This depth agrees with Japan Aerospace Exploration Agency's (JAXA) SELenological and Engineering Explorer (SELENE) result and previous travel time analysis at the Apollo 12/14 sites. The deeper part of the image we obtain from DMSI shows laterally incoherent structures. Finally, such lateral inhomogeneity we interpret as representing a zone characterized by strong scattering and constant apparent seismic velocity at our resolution scale (0.2–2.0 Hz).

58 GEOSCIENCES↗
DOE OSTI2011

Optimization of Micro Metal Injection Molding By Using Grey Relational Grade

Micro metal injection molding ({mu}MIM) which is a variant of MIM process is a promising method towards near net-shape of metallic micro components of complex geometry. In this paper, {mu}MIM is applied to produce 316L stainless steel micro components. Due to highly stringent characteristic of {mu}MIM properties, the study has been emphasized on optimization of process parameter where Taguchi method associated with Grey Relational Analysis (GRA) will be implemented as it represents novel approach towards investigation of multiple performance characteristics. Basic idea of GRA is to find a grey relational grade (GRG) which can be used for the optimization conversion from multi objectives case which are density and strength to a single objective case. After considering the form 'the larger the better', results show that the injection time(D) is the most significant followed by injection pressure(A), holding time(E), mold temperature(C) and injection temperature(B). Analysis of variance (ANOVA) is also employed to strengthen the significant of each parameter involved in this study.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Quantitative proteomic analysis of HIV-1 infected CD4+ T cells reveals an early host response in important biological pathways: Protein synthesis, cell proliferation, and T-cell activation

Human immunodeficiency virus (HIV-1) depends upon host-encoded proteins to facilitate its replication while at the same time inhibiting critical components of innate and/or intrinsic immune response pathways. To characterize the host cell response on protein levels in CD4+ lymphoblastoid SUP-T1 cells after infection with HIV-1 strain LAI, we used mass spectrometry (MS)-based global quantitation with iTRAQ (isobaric tag for relative and absolute quantification). We found 266, 60 and 22 proteins differentially expressed (DE) (P-value{<=}0.05) at 4, 8, and 20 hours post-infection (hpi), respectively, compared to time-matched mock-infected samples. The majority of changes in protein abundance occurred at an early stage of infection well before the de novo production of viral proteins. Functional analyses of these DE proteins showed enrichment in several biological pathways including protein synthesis, cell proliferation, and T-cell activation. Importantly, these early changes before the time of robust viral production have not been described before.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

OPTIMAL STRATEGIES FOR CONTINUOUS GRAVITATIONAL WAVE DETECTION IN PULSAR TIMING ARRAYS

Supermassive black hole binaries (SMBHBs) are expected to emit a continuous gravitational wave signal in the pulsar timing array (PTA) frequency band (10{sup -9} to 10{sup -7} Hz). The development of data analysis techniques aimed at efficient detection and characterization of these signals is critical to the gravitational wave detection effort. In this paper, we leverage methods developed for LIGO continuous wave gravitational searches and explore the use of the F-statistic for such searches in pulsar timing data. Babak and Sesana have used this approach in the context of PTAs to show that one can resolve multiple SMBHB sources in the sky. Our work improves on several aspects of prior continuous wave search methods developed for PTA data analysis. The algorithm is implemented fully in the time domain, which naturally deals with the irregular sampling typical of PTA data and avoids spectral leakage problems associated with frequency domain methods. We take into account the fitting of the timing model and have generalized our approach to deal with both correlated and uncorrelated colored noise sources. We also develop an incoherent detection statistic that maximizes over all pulsar-dependent contributions to the likelihood. To test the effectiveness and sensitivity of our detection statistics, we perform a number of Monte Carlo simulations. We produce sensitivity curves for PTAs of various configurations and outline an implementation of a fully functional data analysis pipeline. Finally, we present a derivation of the likelihood maximized over the gravitational wave phases at the pulsar locations, which results in a vast reduction of the search parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Finite size effects and scaling in solar wind fluctuations

This review highlights recent examples of generic statistical scaling as departures from ideal Kolmogorov fluid turbulence as seen in the solar wind. Similarity analysis is first reviewed to set turbulence in the context of the wider class of observed phenomenology that show statistical scaling. Examples are provided that are characteristic of finite range MHD turbulent phenomenology-anisotropy, and generalized similarity as a finite range effect. This motivates the question as to whether the observed phenomonology are universal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Boole and Bell inequality

We discuss the relation between Bell's and Boole's inequality. We apply both to the analysis of measurement results in idealized Einstein-Podolsky-Rosen-Bohm experiments. We present a local realist model that violates Bell's and Boole's inequality due to the absence of Boole's one-to-one correspondence between the two-valued variables of the mathematical description and the two-valued measurement results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Proteomic profiling revealed the functional networks associated with mitotic catastrophe of HepG2 hepatoma cells induced by 6-bromine-5-hydroxy-4-methoxybenzaldehyde

Mitotic catastrophe, a form of cell death resulting from abnormal mitosis, is a cytotoxic death pathway as well as an appealing mechanistic strategy for the development of anti-cancer drugs. In this study, 6-bromine-5-hydroxy-4-methoxybenzaldehyde was demonstrated to induce DNA double-strand break, multipolar spindles, sustain mitotic arrest and generate multinucleated cells, all of which indicate mitotic catastrophe, in human hepatoma HepG2 cells. We used proteomic profiling to identify the differentially expressed proteins underlying mitotic catastrophe. A total of 137 differentially expressed proteins (76 upregulated and 61 downregulated proteins) were identified. Some of the changed proteins have previously been associated with mitotic catastrophe, such as DNA-PKcs, FoxM1, RCC1, cyclin E, PLK1-pT210, 14-3-3{sigma} and HSP70. Multiple isoforms of 14-3-3, heat-shock proteins and tubulin were upregulated. Analysis of functional significance revealed that the 14-3-3-mediated signaling network was the most significantly enriched for the differentially expressed proteins. The modulated proteins were found to be involved in macromolecule complex assembly, cell death, cell cycle, chromatin remodeling and DNA repair, tubulin and cytoskeletal organization. These findings revealed the overall molecular events and functional signaling networks associated with spindle disruption and mitotic catastrophe. - Graphical abstract: Display Omitted Research highlights: > 6-bromoisovanillin induced spindle disruption and sustained mitotic arrest, consequently resulted in mitotic catastrophe. > Proteomic profiling identified 137 differentially expressed proteins associated mitotic catastrophe. > The 14-3-3-mediated signaling network was the most significantly enriched for the altered proteins. > The macromolecule complex assembly, cell cycle, chromatin remodeling and DNA repair, tubulin organization were also shown involved in mitotic catastrophe.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Modification of chitosan membranes with nanosilica particles as polymer electrolyte membranes

Chitosan has been widely used as polymer matrix for Polymer Electrolyte Membrane (PEM) application replacing Nafion which has shortcomings in terms of high methanol permeability that degrades the performance of fuel cells. Chitosan membranes modification is performed by adding nanosilica to prevent methanol transport through the membrane. Nanosilica is synthesized by sol-gel method and the particle diameter is obtained by analysis using Breunner Emmet Teller (BET) that is 6.59 nm. Nanosilica is mixed with chitosan solution to obtain nanosilica-chitosan as polymer electrolyte membrane. The membranes are synthesized through phase inversion method with nanosilica composition including 0; 0.5; 1; 2; 3; 5; and 10% w/w of chitosan. Characterization of the membranes indicate that the results of water swelling, proton conductivity and methanol permeability of the membrane with 3% nanosilica respectively were 49.23%, 0.231 S/cm, and 5.43 x 10{sup −7} cm{sup 2}/s. Based on the results of membrane selectivity calculation, the optimum membrane is the composition of 3% nanosilica with value 5.91 x 105 S s cm{sup −3}. The results of functional groups analysis with FTIR showed that it was only physical interaction that occurred between chitosan and nanosilica since no significant changes found in peak around the wave number 1000-1250 cm{sup −-1}.

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

Resonance scattering and radiation force calculations for an elastic cylinder using the translational addition theorem for cylindrical wave functions

The standard Resonance Scattering Theory (RST) of plane waves is extended for the case of any two-dimensional (2D) arbitrarily-shaped monochromatic beam incident upon an elastic cylinder with arbitrary location using an exact methodology based on Graf’s translational addition theorem for the cylindrical wave functions. The analysis is exact as it does not require numerical integration procedures. The formulation is valid for any cylinder of finite size and material that is immersed in a nonviscous fluid. Partial-wave series expansions (PWSEs) for the incident, internal and scattered linear pressure fields are derived, and the analysis is further extended to obtain generalized expressions for the on-axis and off-axis acoustic radiation force components. The wave-fields are expressed using generalized PWSEs involving the beam-shape coefficients (BSCs) and the scattering coefficients of the cylinder. The off-axial BSCs are expressed analytically in terms of an infinite PWSE with emphasis on the translational offset distance d. Numerical computations are considered for a zeroth-order quasi-Gaussian beam chosen as an example to illustrate the analysis. Acoustic resonance scattering directivity diagrams are calculated by subtracting an appropriate background from the expression of the scattered pressure field. In addition, computations for the radiation force exerted on an elastic cylinder centered on the axis of wave propagation of the beam, and shifted off-axially are analyzed and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Octahedral oxide glass network in ambient pressure neodymium titanate

Abstract Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti and Nd. Six total structure factors are analyzed (5 neutron + 1 X-ray) to obtain complementary sensitivities to O and Ti/Nd scattering, and an empirical potential structure refinement (EPSR) provides a structural model consistent with the experimental measurements. Glass density is estimated as 4.72(13) g cm −3 , consistent with direct measurements. The EPSR model indicates nearest neighbor interactions for Ti-O at $$\overline{r}_{TiO}$$ r ¯ TiO = 1.984(11) Å with coordination of $$n_{TiO}$$ n TiO = 5.72(6) and for Nd-O at $$\overline{r}_{NdO}$$ r ¯ NdO = 2.598(22) Å with coordination of $$n_{NdO}$$ n NdO = 7.70(26), in reasonable agreement with neutron first order difference functions for Ti and Nd. The titanate glass network comprises a mixture of distorted Ti-O 5 and Ti-O 6 polyhedra connected via 71% corner-sharing and 23% edge-sharing. The O-Ti coordination environments include 15% nonbridging O-Ti 1 , 51% bridging O-Ti 2 , and 32% tricluster O-Ti 3 . This structure is highly unusual for oxide glasses melt-quenched at ambient pressure, as it consists of Ti-O x predominantly in octahedral (with nearly no tetrahedral) coordination.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks

Chemically functionalized series of metal–organic frameworks (MOFs), with subtle differences in local structure but divergent properties, provide a valuable opportunity to explore how local chemistry can be coupled to long-range structure and functionality. Using in situ synchrotron X-ray total scattering, with powder diffraction and pair distribution function (PDF) analysis, we investigate the temperature dependence of the local- and long-range structure of MOFs based on NU-1000, in which Zr 6 O 8 nodes are coordinated by different capping ligands (H 2 O/OH, Cl – ions, formate, acetylacetonate, and hexafluoroacetylacetonate). We show that the local distortion of the Zr 6 nodes depends on the lability of the ligand and contributes to a negative thermal expansion (NTE) of the extended framework. Using multivariate data analyses, involving non-negative matrix factorization (NMF), we demonstrate a new mechanism for NTE: progressive increase in the population of a smaller, distorted node state with increasing temperature leads to global contraction of the framework. The transformation between discrete node states is noncooperative and not ordered within the lattice, i.e., a solid solution of regular and distorted nodes. Density functional theory calculations show that removal of ligands from the node can lead to distortions consistent with the Zr···Zr distances observed in the experiment PDF data. Control of the node distortion imparted by the nonlinker ligand in turn controls the NTE behavior. Furthermore, these results reveal a mechanism to control the dynamic structure of MOFs based on local chemistry.

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

Growth mode evolution of hafnium oxide by atomic layer deposition

HfO{sub 2} thin films were deposited using tetrakis-ethylmethylamido hafnium and H{sub 2}O as precursors on silicon by atomic layer deposition (ALD). The morphology and microstructures at different ALD cycles were characterized by atomic force microscopy and high-resolution transmission electron microscopy. Based on the height–height correlation function and power spectral density function, quantitative analysis of surface morphologies was performed. Three characteristic dimensions (ξ{sub 1}, ξ{sub 2}, and ξ{sub 3}) corresponding to three surface structures, islands, local and global fluctuations, were identified. The evolution of ALD growth mode at range of the three critical scales was investigated, respectively. It suggests the transformation of growth mode from quasi two-dimensional layer-by-layer to three-dimensional island for global fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Advanced Experimental Technique for Radiation Damage Effects in Nuclear Waste Forms: Neutron Total Scattering Analysis

For the past 30 years, the development of durable materials for radionuclide immobilization has been driven by efforts to dispose of wastes generated by the nuclear fuel cycle [National Research Council, ‘Waste Forms Technology and Performance: Final Report’, the National Academies Press, Washington D.C., 2011]. Many materials have been developed, but there still exist large gaps in the knowledge of fundamental modes of waste form degradation in repository environments. An important aspect of waste form science is the behavior of the materials under intense irradiation from decaying actinides and fission products. This irradiation induces a wide range of defects and disorder, the details of which depend on the specific waste form material. At the present time, it is not fully explained how radiation effects will influence the performance of nuclear waste forms and their long-term retention of fission products and actinides under operational conditions. The complex defect behavior and radiation damage must be understood over a range of length scales, from the initial atomic-scale defect structure to the long-range observable material modification. This is particularly challenging and requires advanced characterization techniques. This contribution describes how pair distribution function (PDF) analysis obtained from neutron total scattering experiments can be applied in the research field of waste form science to uniquely characterize radiation effects in a wide range of materials, including crystalline complex oxides and waste glasses. Neutron scattering strength does not have an explicit Z-dependence; this allows access to many low-Z elements, such as oxygen, that cannot be accurately studied with X-rays. In many cases, this can permit a detailed analysis of both cation (often high-Z) and anion (often low-Z) defect behavior. In contrast to traditional crystallography, which relies on long-range order, PDF analysis probes the local defect structure, including changes in site occupation, coordination, and bond distance. This is particularly important when characterizing aperiodic waste glasses with no long-range order at all. In contrast to X-ray characterization which requires very little sample mass (~0.1 mg), neutron characterization (even at state-of-the-art spallation facilities) requires relatively large sample mass (~50 - 100 mg). In conclusion, obtaining this quantity is challenging for studies of irradiated materials, but by tailoring our experimental approach to use high-energy ions (GeV) with very high penetration depth, we are able to produce the required mass.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Underlying Event Studies for LHC Energies

Underlying event was originally defined by the CDF collaboration decades ago. Here we improve the original definition to extend our analysis for events with multiple-jets. We introduce a definition for surrounding rings/belts and based on this definition the jet- and surrounding-belt-excluded areas will provide a good underlying event definition. We inverstigate our definition via the multiplicity in the defined geometry. In parallel, mean transverse momenta of these areas also studied in proton-proton collisions at {radical}(s) = 7 TeV LHC energy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electron affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Remote sensing evaluation of CLM4 GPP for the period 2000 to 2009

The ability of a process-based ecosystem model like Version 4 of the Community Land Model (CLM4) to provide accurate estimates of CO2 flux is a top priority for researchers, modelers and policy makers. Remote sensing can provide long-term and large scale products suitable for ecosystem model evaluation. Global estimations of gross primary production (GPP) at the 1 km spatial resolution from years 2000 to 2009 from the MODIS (Moderate Resolution Imaging Spectroradiometer) sensor offer a unique opportunity for evaluating the temporal and spatial patterns of global GPP and its relationship with climate for CLM4. We compare monthly GPP simulated by CLM4 at half-degree resolution with satellite estimates of GPP from the MODIS GPP (MOD17) dataset for the 10-yr period, January 2000 December 2009. The assessment is presented in terms of long-term mean carbon assimilation, seasonal mean distributions, amplitude and phase of the annual cycle, and intra-annual and inter-annual GPP variability and their responses to climate variables. For the long-term annual and seasonal means, major GPP patterns are clearly demonstrated by both products. Compared to the MODIS product, CLM4 overestimates the magnitude of GPP for tropical evergreen forests. CLM4 has longer carbon uptake period than MODIS for most plant functional types (PFTs) with an earlier onset of GPP in spring and later decline of GPP in autumn. Empirical Orthogonal Function (EOF) analysis of the monthly GPP changes indicates that on the intra-annual scale, both CLM4 and MODIS display similar spatial representations and temporal patterns for most terrestrial ecosystems except in northeast Russia and the very dry region in central Australia. For 2000-2009, CLM4 simulates increases in annual averaged GPP over both hemispheres, however estimates from MODIS suggest a reduction in the Southern Hemisphere (-0.2173 PgC/year) balancing the significant increase over the Northern Hemisphere (0.2157 PgC/year).

54 ENVIRONMENTAL SCIENCES↗