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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Photoaging of phenolic secondary organic aerosol in the aqueous phase: evolution of chemical and optical properties and effects of oxidants

Abstract. While gas-phase reactions are well established to have significant impacts on the mass concentration, chemical composition, and optical properties of secondary organic aerosol (SOA), the aqueous-phase aging of SOA remains poorly understood. In this study, we performed a series of long-duration photochemical aging experiments to investigate the evolution of the composition and light absorption of the aqueous SOA (aqSOA) from guaiacyl acetone (GA), a semivolatile phenolic carbonyl that is common in biomass burning smoke. The aqSOA was produced from reactions of GA with hydroxyl radical (•OH-aqSOA) or a triplet excited state of organic carbon (3C∗-aqSOA) and was then photoaged in water under conditions that simulate sunlight exposure in northern California for up to 48 h. The effects of increasing aqueous-phase •OH or 3C∗ concentration on the photoaging of the aqSOA were also studied. High-resolution aerosol mass spectrometry (HR-AMS) and UV–Vis spectroscopy were utilized to characterize the composition and the light absorptivity of the aqSOA and to track their changes during aging. Compared to •OH-aqSOA, the 3C∗-aqSOA is produced more rapidly and shows less oxidation, a greater abundance of oligomers, and higher light absorption. Prolonged photoaging promotes fragmentation and the formation of more volatile and less light-absorbing products. More than half of the initial aqSOA mass is lost, and substantial photobleaching occurs after 10.5 h of prolonged aging under simulated sunlight illumination for 3C∗-aqSOA and 48 h for •OH-aqSOA. By performing positive matrix factorization (PMF) analysis of the combined HR-AMS and UV–Vis spectral data, we resolved three generations of aqSOA with distinctly different chemical and optical properties. The first-generation aqSOA shows significant oligomer formation and enhanced light absorption at 340–400 nm. The second-generation aqSOA is enriched in functionalized GA species and has the highest mass absorption coefficients in 300–500 nm, while the third-generation aqSOA contains more fragmented products and is the least light absorbing. These results suggest that intermediately aged phenolic aqSOA is more light absorbing than other generations, and that the light absorptivity of phenolic aqSOA results from a competition between brown carbon (BrC) formation and photobleaching, which is dependent on aging time. Although photoaging generally increases the oxidation of aqSOA, a slightly decreased O/C of the •OH-aqSOA is observed after 48 h of prolonged photoaging with additional •OH exposure. This is likely due to greater fragmentation and evaporation of highly oxidized compounds. Increased oxidant concentration accelerates the transformation of aqSOA and promotes the decay of BrC chromophores, leading to faster mass reduction and photobleaching. In addition, compared with •OH, photoaging by 3C∗ produces more low-volatility functionalized products, which counterbalances part of the aqSOA mass loss due to fragmentation and evaporation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Phonon Properties of CoSb2 Single Crystals

The phonon properties of CoSb{sub 2} have been investigated by Raman scattering spectroscopy and lattice dynamics calculations. Sixteen out of eighteen Raman active modes predicted by factor-group analysis are experimentally observed and assigned. The calculated and measured phonon energies at the {Lambda} point are in very good agreement. The temperature dependence of the A{sub g} symmetry modes is well represented by phonon-phonon interactions without contribution from any other phonon or electron related interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

LUNUS, Version 0.1a

LUNUS software for generating 3D maps of diffuse scattering from macromolecular X-ray crystallography diffraction images. A set of tools needed for advanced refinement of crystal structures and crystallographic charge density models. Includes tools for processing X--ray diffraction images, charge density maps, and structure factors for analysis of diffuse X-ray scattering and charge density variations in crystallography. Specific methods include: elementary algebraic operations on images and 3D lattices; fourier transform of images and 3D lattices; image processing to measure diffuse intensity; crystallographic refinement; and 3D integration of diffuse intensity.

Wall, Michael↗
DOE OSTI2020

Air Pollutant Emissions and Regulatory Implications of Co-Processing Raw Bio-Oil in U.S. Petroleum Refineries

Pyrolysis oil, often referred as bio-oil or biocrude, has attracted considerable attention because it has higher energy density and carbon content compared to the raw biomass. Using pyrolysis oil derived from low cost and underutilized biomass to produce renewable hydrocarbon fuels provides a viable link between the agriculture/forestry and (petro-) chemical industry. Co-processing bio-oil with vacuum gas oil (VGO) in petroleum refinery is appealing due to the relatively low capital requirement to retrofit refinery and the compatibility of fuel products with existing infrastructure. In order to implement co-processing, a petroleum refinery would need to consider several process modifications and therefore could be subject to varying levels of air permitting requirements based on bio-oil co-processing ratio, co-processing capacity in existing units, the amount of regulated pollutants expected to be emitted, among other factors. This analysis considers co-processing 5% (by weight) of raw bio-oil with VGO in the fluidized catalytic cracking (FCC) unit(s) in a petroleum refinery. We estimate the potential increase in emissions of regulated air pollutants resulting from the modifications required to implement bio-oil co-processing and evaluate the regulatory and permitting implications for three FCC size categories in the U.S. refineries, which could co-processes raw bio-oil to produce partially renewable transportation fuels. We also assess technically feasible emission control options petroleum refineries could adopt to avoid being subject to major source permitting requirements if the estimated increase in regulated air pollutant emission exceeds the applicable threshold for major modifications. Insights from our analysis can help overcome challenges and risks associated with timely obtaining air permits required to implement bio-oil co-processing in existing refineries. Our analysis also provides needed information for decision makers (e.g., local air quality agencies) to understand the potential air quality implications for retrofitting refineries to co-process bio-oil, particularly in areas with high concentration of petroleum refineries.

09 BIOMASS FUELS↗
DOE OSTI2020

Betting on Floatovoltaics: Floating PV Opportunities in the U.S.

Join NREL for a presentation on early findings on the potential for floating PV development in the U.S, covering feasible regions in the U.S., sensitivity analysis of factors affecting LCOE, operational and economic co-benefits, climate factors and early data on system performance and reliability.

14 SOLAR ENERGY↗
DOE OSTI2022

Cybersecurity assessment and risk management tool

Techniques and apparatuses are described for a cybersecurity risk management tool to assess cybersecurity risk and prioritize cybersecurity correction plans. The cybersecurity risk management tool categorizes cybersecurity framework security controls into maturity indicator levels, identifies implementation states achieved by an entity with respect to the cybersecurity framework security controls, and determines which of the maturity indicator levels represents the implementation state achieved by the entity with respect to each of the cybersecurity framework security controls. A cost-benefit analysis for modifying from the implementation state achieved by the entity to a next implementation state to be achieved by the entity with respect to the cybersecurity framework security controls is also enabled. The cost-benefit analysis leverages factored weights including aspects indicative of security perspectives, Gaussian distributions, and the maturity indicator levels.

Gourisetti, Sri Nikhil Gupta↗
DOE OSTI2019

Fluid–Solid Reaction Kinetics for Solids of Nonbasic Geometries and Determination of the Appropriate Shape Factors

The rate analysis involving a solid of nonbasic geometry in general requires a complex numerical solution. A closed-form expression of the reaction rate for such a solid would be very convenient and greatly simplify the analysis. A method for this purpose was developed in this work for solids with shapes of finite cylinders and finite rectangular parallelepipeds reacting under the rate control by chemical reaction or mass transfer, which may be extended to other irregular shapes. In this method, an appropriate shape factor is first obtained under the conditions of a topochemical reaction, which is then applied to the unified rate expressions previously obtained for solids of three basic shapes. Good agreements between the rates predicted with the appropriate shape factors and the exact or numerical solutions were obtained for both reaction-controlled and pore-diffusion-controlled reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Application of peaking factor credit in spent fuel pool criticality analysis

Higher moderator temperature (lower density) and higher fuel temperatures used in the depletion analysis of spent fuel increases the reactivity. Modern criticality analyses for spent fuel pools typically determine the highest power assembly and use the temperatures from this high power assembly. The high power assembly is determined by finding the maximum assembly averaged relative power or peaking factor. For the depletion analysis it is appropriate to use the average peaking factor over the life of the assembly. This can be determined by dividing the assembly burnup by the sum of the core cycle burnups for the cycles the assembly was in the core. A bounding assembly averaged peaking factor is typically about 1.4. Clearly this is 40% higher than the average assembly power. The reactivity limiting fuel assembly generally has low burnup and thus a low peaking factor. Rather than assume a limiting peaking factor to determine the temperatures in the depletion analysis, the depletion analysis can be performed multiple times with different temperature sets so the depleted isotopic content is a function of the peaking factor. This would allow more fuel assemblies to satisfy the loading criteria while maintaining the same criticality margin. The peaking factor credit can be about 2% in k or about 3.5 GWd/MTU change in the burnup requirements. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Molecular Genetic Analysis of Activation-tagged Transcription Factors Thought to be Involved in Photomorphogenesis

Plants utilize light as a source of information via families of photoreceptors such as the red/far-red absorbing phytochromes (PHY) and the blue/UVA absorbing cryptochromes (CRY). The main goal of the Neff lab is to use molecular-genetic mutant screens to elucidate signaling components downstream of these photoreceptors. Activation-tagging mutagenesis led to the identification of two putative transcription factors that may be involved in both photomorphogenesis and hormone signaling pathways. sob1-D (suppressor of phyB-dominant) mutant phenotypes are caused by the over-expression of a Dof transcription factor previously named OBP3. Our previous studies indicate that OBP3 is a negative regulator of light-mediated cotyledon expansion and may be involved in modulating responsiveness to the growth-regulating hormone auxin. The sob2-D mutant uncovers a role for LEP, a putative AP2/EREBP-like transcription factor, in seed germination, hypocotyl elongation and responsiveness to the hormone abscisic acid. Based on photobiological and genetic analysis of OBP3-knockdown and LEP-null mutations, we hypothesize that these transcription factors are involved in both light-mediated seedling development and hormone signaling. To examine the role that these genes play in photomorphogenesis we will: 1) Further explore the genetic role of OBP3 in cotyledon/leaf expansion and other photomorphogenic processes as well as examine potential physical interactions between OBP3 and CRY1 or other signaling components that genetically interact with this transcription factor 2) Test the hypothesis that OBP3 is genetically involved in auxin signaling and root development as well as examine the affects of this hormone and light on OBP3 protein accumulation. 3) Test the hypothesis that LEP is involved in seed germination, seedling photomorphogenesis and hormone signaling. Together these experiments will lead to a greater understanding of the complexity of interactions between photoreceptors and DNA-interacting proteins during photomorphogenesis. These studies also address the roles OBP3 and LEP may play as points of intersection between hormone signaling and photomorphogenesis. In the future, phenotypes caused by altered expression of these genes may generate useful traits for improving crop yield.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

On extraction of twist-two Compton form factors from DVCS observables through harmonic analysis

We investigate the exercise of locally extracting the real and imaginary parts of the four twist-2 Compton form factors (CFFs) {$\mathcal{H,E,\tilde H,\tilde E}$} which arise in the deeply virtual Compton scattering (DVCS) process e + p → e + p + y. Neglecting dynamical higher-twist contributions, we find that there are a sufficient number of DVCS observables and degrees of freedom to extract all 8 leading quantities model-independently, exploiting the azimuthal dependence of the absolute cross sections across all possible beam and target polarizations at a common kinematical point in {Q, t,x b , y}. As an example, for typical JLab lab-frame kinematics, we simplify the reduced DVCS observables to their dominant terms, providing a sufficient number of equations for local determination of the twist-2 CFFs. We demonstrate the feasibility using harmonic fitting to both cross sections and beam spin asymmetries with both real and pseudo-data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

A Generalized Adjoint Approach for Quantifying Reflector Assembly Discontinuity Factor Uncertainties

Sensitivity-based uncertainty analysis of assembly discontinuity factors (ADFs) can be readily performed using adjoint methods for infinite lattice models. However, there is currently no adjoint-based methodology to obtain uncertainties for ADFs along an interface between a fuel and reflector region. To accommodate leakage effects in a reflector region, a 1D approximation is usually made in order to obtain the homogeneous interface flux required to calculate the ADF. Within this 1D framework an adjoint-based method is proposed that is capable of efficiently calculating ADF uncertainties. In the proposed method the sandwich rule is utilized to relate the covariance of the input parameters of 1D diffusion theory in the reflector region to the covariance of the interface ADFs. The input parameters covariance matrix can be readily obtained using sampling-based codes such as XSUSA or adjoint-based codes such as TSUNAMI. The sensitivity matrix is constructed using a fixed-source adjoint approach for inputs characterizing the reflector region. An analytic approach is then used to determine the sensitivity of the ADFs to fuel parameters using the neutron balance equation. A stochastic approach is used to validate the proposed adjoint-based method.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Ensemble refinement shows conformational flexibility in crystal structures of human complement factor D

Ensemble-refinement analysis of native and mutant factor D (FD) crystal structures indicates a dynamical transition in FD from a self-inhibited inactive conformation to a substrate-bound active conformation that is reminiscent of the allostery in thrombin. Comparison with previously observed dynamics in thrombin using NMR data supports the crystallographic ensembles. Human factor D (FD) is a self-inhibited thrombin-like serine proteinase that is critical for amplification of the complement immune response. FD is activated by its substrate through interactions outside the active site. The substrate-binding, or ‘exosite’, region displays a well defined and rigid conformation in FD. In contrast, remarkable flexibility is observed in thrombin and related proteinases, in which Na{sup +} and ligand binding is implied in allosteric regulation of enzymatic activity through protein dynamics. Here, ensemble refinement (ER) of FD and thrombin crystal structures is used to evaluate structure and dynamics simultaneously. A comparison with previously published NMR data for thrombin supports the ER analysis. The R202A FD variant has enhanced activity towards artificial peptides and simultaneously displays active and inactive conformations of the active site. ER revealed pronounced disorder in the exosite loops for this FD variant, reminiscent of thrombin in the absence of the stabilizing Na{sup +} ion. These data indicate that FD exhibits conformational dynamics like thrombin, but unlike in thrombin a mechanism has evolved in FD that locks the unbound native state into an ordered inactive conformation via the self-inhibitory loop. Thus, ensemble refinement of X-ray crystal structures may represent an approach alternative to spectroscopy to explore protein dynamics in atomic detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Fast Grain Mapping with Sub-Nanometer Resolution Using 4D-STEM with Grain Classification by Principal Component Analysis and Non-Negative Matrix Factorization

High-throughput grain mapping with sub-nanometer spatial resolution is demonstrated using scanning nanobeam electron diffraction (also known as 4D scanning transmission electron microscopy, or 4D-STEM) combined with high-speed direct-electron detection. An electron probe size down to 0.5 nm in diameter is used and the sample investigated is a gold–palladium nanoparticle catalyst. Computational analysis of the 4D-STEM data sets is performed using a disk registration algorithm to identify the diffraction peaks followed by feature learning to map the individual grains. Two unsupervised feature learning techniques are compared: principal component analysis (PCA) and non-negative matrix factorization (NNMF). The characteristics of the PCA versus NNMF output are compared and the potential of the 4D-STEM approach for statistical analysis of grain orientations at high spatial resolution is discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Two planar polishing methods by using FIB technique: Toward ultimate top-down delayering for failure analysis

Presently two major limiting factors are hindering the failure analysis (FA) development during the semiconductor manufacturing process and technology improvement: (1) Impossibility of manual polishing on the edge dies due to the amenability of layer peeling off; (2) Abundant demand of multi-locations FA, especially focusing different levels of layers simultaneously. Aiming at resolving these limitations, here we demonstrate two unique high precision polishing methods by using focused ion beam (FIB) technique. One is the vertical top down chemical etching at the aimed location; the other one is the planar top down slicing. Using the FIB for delayering not only solves these problems mentioned above, but also offers significant advantages over physical planar polishing methods such as: (1) having a better control of the delayering progress, (2) enabling precisely milling at a region of interest, (3) providing the prevention of over-delayering and (4) possessing capability to capture images at the region of interest simultaneously and cut into the die directly to expose the exact failure without damaging other sections of the specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Clinical and Dosimetric Predictors of Radiation Pneumonitis in a Large Series of Patients Treated With Stereotactic Body Radiation Therapy to the Lung

Purpose: To report clinical and dosimetric factors predictive of radiation pneumonitis (RP) in patients receiving lung stereotactic body radiation therapy (SBRT) from a series of 240 patients. Methods and Materials: Of the 297 isocenters treating 263 patients, 240 patients (n=263 isocenters) had evaluable information regarding RP. Age, gender, current smoking status and pack-years, O{sub 2} use, Charlson Comorbidity Index, prior lung radiation therapy (yes/no), dose/fractionation, V{sub 5}, V{sub 13}, V{sub 20}, V{sub prescription}, mean lung dose, planning target volume (PTV), total lung volume, and PTV/lung volume ratio were recorded. Results: Twenty-nine patients (11.0%) developed symptomatic pneumonitis (26 grade 2, 3 grade 3). The mean V{sub 20} was 6.5% (range, 0.4%-20.2%), and the average mean lung dose was 5.03 Gy (0.547-12.2 Gy). In univariable analysis female gender (P=.0257) and Charlson Comorbidity index (P=.0366) were significantly predictive of RP. Among dosimetric parameters, V{sub 5} (P=.0186), V{sub 13} (P=.0438), and V{sub prescription} (where dose = 60 Gy) (P=.0128) were significant. There was only a trend toward significance for V{sub 20} (P=.0610). Planning target volume/normal lung volume ratio was highly significant (P=.0024). In multivariable analysis the clinical factors of female gender, pack-years smoking, and larger gross internal tumor volume and PTV were predictive (P=.0094, .0312, .0364, and .052, respectively), but no dosimetric factors were significant. Conclusions: Rate of symptomatic RP was 11%. Our mean lung dose was <600 cGy in most cases and V20 <10%. In univariable analysis, dosimetric factors were predictive, while tumor size (or tumor/lung volume ratio) played a role in multivariable and univariable and analysis, respectively.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2011

Synthesis, structural and electrical characterizations of DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}}

A new compound DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}} has been prepared by sol gel method and annealed at 1473 K in 1 atm of Ar gas flow. The X-ray diffraction (XRD) is used for phase identification. The sample shows to adopt the K{sub 2}NiF{sub 4}-type structure based on tolerance factor calculation. XRD analysis using the Rietveld method was carried out and it was found that DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}} (Dy{sub 0.33}Sr{sub 1.67}Ni{sub 0.8}Cu{sub 0.2}O{sub 4-{delta}}') compound crystallizes in tetragonal symmetry with space group I4/mmm (Z=2). The lattice parameters are found to be at room temperature a=3.7696(5) A and c=12.3747(2) A. The final reliability indices were: R{sub B}=5.219% and {chi}{sup 2}=3.47. Four probe electrical resistivity measurements were performed versus temperature in the range 294-579 K. A semiconducting behaviour over the whole range of temperature, with a conductivity maximum of 0.4 S cm{sup -1} is observed at 510 K. - Graphical abstract: DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}} exhibits a semi-conducting behaviour over the whole temperature range 294-579 K with a conductivity maximum of 0.4 S cm{sup -1} at 510 K. Highlights: > We described our attempts to synthesize the pure compound DySr{sub 5}Ni{sub 2.4}Cu{sub 0.6}O{sub 12-{delta}}. > Product was characterized by XRD and electrical resistivity measurements. > Iodometric titration was used for the analysis of the oxygen nonstoichiometry. > Calculated tolerance factor was included in the tetragonal symmetry stability range. > Compound exhibits a semi-conducting behaviour over the whole temperature range 294-579 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Dose-Response for Stereotactic Body Radiotherapy in Early-Stage Non-Small-Cell Lung Cancer

Purpose: To compare the efficacy of three lung stereotactic body radiotherapy (SBRT) regimens in a large institutional cohort. Methods: Between 2004 and 2009, 130 patients underwent definitive lung cancer SBRT to a single lesion at the Mallinckrodt Institute of Radiology. We delivered 18 Gy Multiplication-Sign 3 fractions for peripheral tumors (n = 111) and either 9 Gy Multiplication-Sign 5 fractions (n = 8) or 10 Gy Multiplication-Sign 5 fractions (n = 11) for tumors that were central or near critical structures. Univariate and multivariate analysis of prognostic factors was performed using the Cox proportional hazard model. Results: Median follow-up was 11, 16, and 13 months for the 9 Gy Multiplication-Sign 5, 10 Gy Multiplication-Sign 5, and 18 Gy Multiplication-Sign 3 groups, respectively. Local control statistics for Years 1 and 2 were, respectively, 75% and 50% for 9 Gy Multiplication-Sign 5, 100% and 100% for 10 Gy Multiplication-Sign 5, and 99% and 91% for 18 Gy Multiplication-Sign 3. Median overall survival was 14 months, not reached, and 34 months for the 9 Gy Multiplication-Sign 5, 10 Gy Multiplication-Sign 5, and 18 Gy Multiplication-Sign 3 treatments, respectively. No difference in local control or overall survival was found between the 10 Gy Multiplication-Sign 5 and 18 Gy Multiplication-Sign 3 groups on log-rank test, but both groups had improved local control and overall survival compared with 9 Gy Multiplication-Sign 5. Treatment with 9 Gy Multiplication-Sign 5 was the only independent prognostic factor for reduced local control on multivariate analysis, and increasing age, increasing tumor volume, and poor performance status predicted independently for reduced overall survival. Conclusion: Treatment regimens of 10 Gy Multiplication-Sign 5 and 18 Gy Multiplication-Sign 3 seem to be efficacious for lung cancer SBRT and provide superior local control and overall survival compared with 9 Gy Multiplication-Sign 5.

62 RADIOLOGY AND NUCLEAR MEDICINE↗