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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Board on Research Data and Information

The Board on Research Data and Information (BRDI) has planned and undertaken numerous activities regarding data citation, attribution, management, policy, publishing, centers, access, curation, sharing, and infrastructure; and international collaboration and cooperation. Some of these activities resulted in National Research Council reports (For Attribution: Developing Data Attribution and Citation Practices and Standards (2012), The Case for International Scientific Data Sharing: A Focus on Developing Countries (2012), and The Future of Scientific Knowledge Discovery in Open Networked Environments (2012); and a peer-reviewed paper (Out of Cite, Out of Mind: The Current State of Practice, Policy, and Technology for the Citation of Data, 2013). BRDI held symposia, workshops and sessions in the U.S. and abroad on diverse topics such as global scientific data infrastructures, discovery of data online, privacy in a big data world, and data citation principles, among other timely data-related subjects. In addition, BRDI effects the representation of the United States before the International Council for Science’s International Committee on Data for Science and Technology (CODATA).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Prototype for Unclassified Algorithm

Continuing previous efforts to investigate and develop the Unclassified Radioisotope Algorithm, the goal of the FY19-FY20 effort was to develop a prototype detector system which uses the algorithm to confirm warhead attributes related to the presence of either weapons grade plutonium (WGPu) or highly enriched uranium (HEU). The final deliverable is a prototype attribute measurement system built with common, commercially available gamma radiation detector components, capable of confirming the presence of specific, complex radioactive sources of interest, without the collection and storage of gamma energy spectra. This is accomplished by processing each gamma pulse as it is received, applying weight values based on the energy and incrementing or decrementing scalar counters which can be compared with expected values to determine if the measured source is consistent with WGPu or HEU. This report documents the design of the prototype system as well as the development of the algorithm and performance testing results. While the previously conceptualized, simple algorithm resulted in a prohibitive amount of false positives, the goal for a simple attribute measurement system capable of verifying Ba-133 and Ra-226 (weapons grade plutonium and highly enriched uranium surrogate testing sources) at over 95% accuracy with sub 5% false positive rate was demonstrated.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Decoupling Proton and Cation Contributions to Capacitive Charge Storage in Birnessite in Aqueous Electrolytes

Abstract Nanostructured birnessite is of interest as an electrode material for aqueous high power electrochemical energy storage as well as desalination devices. In neutral pH aqueous electrolytes, birnessite exhibits a capacitive response attributed to the adsorption of cations and protons at the outer surface and within the hydrated interlayer. Here, we utilize the understanding of proton‐coupled electron transfer (PCET) in buffered electrolytes to decouple the role of protons and cations in the capacitive charge storage mechanism of birnessite at neutral pH. We find that without buffer, birnessite exhibits primarily potential‐independent (capacitive) behavior with excellent cycling stability. Upon the addition of buffer, the capacity initially increases and the cyclic voltammograms become more potential‐dependent, features attributed to the presence of PCET with the birnessite. However, long‐term cycling in the buffered electrolyte leads to significant capacity fade and dissolution, which is corroborated through ex situ characterization. ReaxFF atomistic scale simulations support the observations that proton adsorption leads to birnessite degradation and that capacitive charge storage in birnessite is primarily attributed to cation adsorption at the outer surface and within the interlayer.

Saeed, Saeed↗
DOE OSTI2022

N and P constrain C in ecosystems under climate change: Role of nutrient redistribution, accumulation, and stoichiometry

Abstract We use the Multiple Element Limitation (MEL) model to examine responses of 12 ecosystems to elevated carbon dioxide (CO 2 ), warming, and 20% decreases or increases in precipitation. Ecosystems respond synergistically to elevated CO 2 , warming, and decreased precipitation combined because higher water‐use efficiency with elevated CO 2 and higher fertility with warming compensate for responses to drought. Response to elevated CO 2 , warming, and increased precipitation combined is additive. We analyze changes in ecosystem carbon (C) based on four nitrogen (N) and four phosphorus (P) attribution factors: (1) changes in total ecosystem N and P, (2) changes in N and P distribution between vegetation and soil, (3) changes in vegetation C:N and C:P ratios, and (4) changes in soil C:N and C:P ratios. In the combined CO 2 and climate change simulations, all ecosystems gain C. The contributions of these four attribution factors to changes in ecosystem C storage varies among ecosystems because of differences in the initial distributions of N and P between vegetation and soil and the openness of the ecosystem N and P cycles. The net transfer of N and P from soil to vegetation dominates the C response of forests. For tundra and grasslands, the C gain is also associated with increased soil C:N and C:P. In ecosystems with symbiotic N fixation, C gains resulted from N accumulation. Because of differences in N versus P cycle openness and the distribution of organic matter between vegetation and soil, changes in the N and P attribution factors do not always parallel one another. Differences among ecosystems in C‐nutrient interactions and the amount of woody biomass interact to shape ecosystem C sequestration under simulated global change. We suggest that future studies quantify the openness of the N and P cycles and changes in the distribution of C, N, and P among ecosystem components, which currently limit understanding of nutrient effects on C sequestration and responses to elevated CO 2 and climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Quantifying and relating land-surface and subsurface variability in permafrost environments using lidar and surface geophsical datasets

The complexity of permafrost dynamics and its critical impact on climate feedbacks warrant continued development of advanced high-latitude terrestrial ecosystem characterization and monitoring approaches. In this study, we explore the value of remote sensing and surface geophysical data for characterizing land surface and subsurface properties and their linkages in an Alaskan Coastal Plain ecosystem. We base our study on data collected at the end of the 2011 growing season in the Barrow Environmental Observatory, where a nested suite of measurements were collected within a polygon-dominated region including: surface ground penetrating radar, electromagnetic, and electrical resistance tomography data; thaw depth, soil temperature and moisture content, soil texture, soil carbon and nitrogen content, and major and trace cations. Previously-collected lidar data were also available for the study. Analysis of the datasets, individually and in combination, revealed the utility of the methods for characterizing critical land-surface and subsurface properties and associated spatial zonation. Lidar analysis was performed to extract geomorphic metrics (such as slope, curvature, and directed distance of polygons), which potentially indicate drainage potential and permafrost deformation state. Cluster analysis of these lidar-obtained attributes suggested that the land surface can be grouped into three spatially coherent zones, each having a dominant geomorphic expression including: a high centered polygon zone, a low centered polygon zone and a transitional zone. Comparison of the geophysical attributes from radar, electrical resistance tomography, and electromagnetic data with point measurements suggests that the surface geophysical data can provide very high-resolution information about subsurface properties that affect ecosystem feedbacks to climate, such as thaw depth and moisture content. Cluster analysis suggested that the geophysical attributes also varied spatially in a systematic way, suggesting the presence of three laterally distinct subsurface zones. Analysis of zone-based subsurface point measurements suggests that the geophysically-defined zones have unique distributions of hydrological, thermal, and geochemical properties and that the subsurface (geophysically-based) and land-surface (lidar-based) zonation is consistent. Although the close linkage between land surface (polygonal geomorphology) and subsurface (active layer) variability revealed through our study is not surprising, to our knowledge this is the first study to document such relationships using high resolution and non-invasive approaches. This study suggests the potential of using coincident lidar and surface geophysical measurements to quantify land surface and subsurface properties (respectively) and their linkages, which are likely to play a role in terrestrial ecosystem evolution and feedbacks to climate. These findings open the way for future research focused on using combined geophysical and remote sensing datasets to estimate subsurface and land-surface properties in high resolution and over large regions as is needed for process understanding and numerical model initialization in high latitude terrestrial ecosystems.

Climate↗
DOE OSTI2018

Mechanical Properties and Wear Behavior of AA5182/WC Nanocomposite Fabricated by Friction Stir Welding at Different Tool Traverse Speeds

Grain growth inhibition at the heat-affected zone, improved weld strength and superior tribological properties of welds are desirable attributes of modern manufacturing. With the focused on these attributes, tungsten carbide (WC) nanoparticles were employed as reinforcements for the friction stir welding of 5-mm-thick AA5182 aluminum alloy by varying tool traverse speeds. The microstructure, microhardness, ultimate tensile strength, fracture and wear behavior of the resultant WC-reinforced welds were investigated, while unreinforced AA5182 welds were employed as controls for the study. The result shows that the addition of WC nanoparticles causes substantial grain refinement within the weld nugget. A decrease in traverse speed caused additional particle fragmentation, improved hardness value and enhanced weld strength in the reinforced welds. Improved wear rate and friction coefficient of welds were attained at a reduced traverse speed of 100 mm/min in the WC-reinforced welds. This improvement is attributed to the effects of reduced grain size/grain fragmentation and homogeneous dispersion of WC nanoparticles within the WC-reinforced weld nugget.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fracture Analysis of ARB-Processed CP-Ti Sheets Under Unidirectional Tensile Loading

The fracture behavior of commercially pure titanium (CP-Ti) processed by accumulative roll bonding (ARB) was investigated in this study. Monolithic and Ti-SiC composite samples were first produced by ARB process and then subjected to uniaxial tensile testing at room temperature. Two different ductile fracture mechanisms including shear dimple rupture and equiaxed dimple rupture were observed in the initial and final ARB cycles, respectively. The difference in the rupture mechanism was attributed to different stress states at the crack tip and different densities of metallurgical defects. A non-uniform distribution of dimple size was obtained for fracture surfaces of the samples processed by a low number of ARB cycles. This was attributed to the heterogeneity of microstructure in the primary ARB cycles. The fracture surface of the samples processed by high ARB cycles represented more uniform dimples. This was attributed to more homogenous microstructure in the final cycles. Moreover, SiC particles showed a major role in fracture of samples, so that they affected the size and depth of the dimples, as well as the number of ARB cycles in which the transmission of the fracture mechanism occurred.

36 MATERIALS SCIENCE↗
DOE OSTI2018

TOPSIS with similarity measure for MADM applied to network selection

In this article, a new method is introduced to handle fuzzy multi-attribute decision-making problems. The method preserves fuzziness in the preference technique to avoid the drawbacks of defuzzification. The study modifies the technique of order preference by similarity to an ideal solution (TOPSIS) for interval-valued fuzzy numbers. The traditional TOPSIS uses the relative degree of closeness to rank the alternatives. Instead, a similarity measure based on map distance is used for preference. The degree of similarity between each attribute of an alternative and the ideal solution is computed, and a similarity matrix is formed. Then, the total degree of similarity for all the attributes of an alternative is used for ranking. The alternative corresponding to the one norm of the similarity matrix is the best alternative. Thus, the comparison is done on a fuzzy basis to avoid the loss of information due to converting the elements of the weighted normalized decision matrix to crisp values by defuzzification. An illustrative example is given to demonstrate the approach. A practical example in network selection to optimize vertical hand offs is solved where both user preferences and network parameters are treated as interval-valued fuzzy numbers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Loading and pre-loading processes generate a distinct siRNA population in Tetrahymena

Highlights: •The Tetrahymena Argonaute protein Twi1p binds to ∼28–30-nt siRNAs called scnRNAs. •The size of scnRNAs is determined during a pre-loading process. •The 5′ uracil bias of scnRNAs is attributed to pre-loading and loading processes. •The thermodynamic asymmetry of scnRNA duplex doesnot affect the guide strand decision. •scnRNAs may be produced non-sequentially from dsRNA substrates by Dicer. -- Abstract: The various properties of small RNAs, such as length, terminal nucleotide, thermodynamic asymmetry and duplex mismatches, can impact their sorting into different Argonaute proteins in diverse eukaryotes. The developmentally regulated 26- to 32-nt siRNAs (scnRNAs) are loaded to the Argonaute protein Twi1p and display a strong bias for uracil at the 5′ end. In this study, we used deep sequencing to analyze loaded and unloaded populations of scnRNAs. We show that the size of the scnRNA is determined during a pre-loading process, whereas their 5′ uracil bias is attributed to both pre-loading and loading processes. We also demonstrate that scnRNAs have a strong bias for adenine at the third base from the 3′ terminus, suggesting that most scnRNAs are direct Dicer products. Furthermore, we show that the thermodynamic asymmetry of the scnRNA duplex does not affect the guide and passenger strand decision. Finally, we show that scnRNAs frequently have templated uracil at the last base without a strong bias for adenine at the second base indicating non-sequential production of scnRNAs from substrates. These findings provide a biochemical basis for the varying attributes of scnRNAs, which should help improve our understanding of the production and turnover of scnRNAs in vivo.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Hydroxyl radical generation by dissociation of water molecules during 1.65 MHz frequency ultrasound irradiation under aerobic conditions

The dissociation of water molecules by ultrasound irradiation under aerobic conditions was demonstrated experimentally. To be able to detect the dissociation of water molecules, we performed the ultrasound irradiation of {sup 17}O-labelled water (H{sub 2}{sup 17}O) under aerobic conditions. The hydroxyl and hydrogen radicals generated during the ultrasound irradiation process were trapped with 5,5-dimethyl-1-pyrroline-N-oxide (DMPO), and electron spin resonance (ESR) spectroscopy was performed on the DMPO spin adducts. In the ESR spectrum, a 15-line signal attributable to the trapping of the hydroxyl radicals containing {sup 17}O ({sup 17}OH radicals) by DMPO together with a 4-line signal attributable to the trapping of the hydroxyl radicals containing {sup 16}O ({sup 16}OH radicals) by DMPO were observed. The generation of {sup 17}OH radicals indicated that H{sub 2}{sup 17}O was dissociated by the sonolysis process under aerobic conditions. On the other hand, the ESR signal attributable to the trapping of hydrogen radicals by DMPO was not observed, suggesting that hydrogen radicals were not generated during the dissociation of water molecules. - Highlights: • OH radicals was observed in air-saturated water under 1.65 MHz ultrasound. • The OH radicals were originated from both H{sub 2}O and O{sub 2.} • The H{sub 2}O sonolysis was detected by using {sup 17}O-labelled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

DNA Methylation Detection Using Resonance and Nanobowtie-Antenna-Enhanced Raman Spectroscopy

In this paper, we show that DNA carrying 5-methylcytosine modifications or methylated DNA (m-DNA) can be distinguished from DNA with unmodified cytosine by Raman spectroscopy enhanced by both a bowtie nanoantenna and excitation resonance. In particular, m-DNA can be identified by a peak near 1000 cm -1 and changes in the Raman peaks in the 1200–1700 cm -1 band that are enhanced by the ring-absorption resonance. The identification is robust to the use of resonance Raman and nanoantenna excitation used to obtain significant signal improvement. The primary differences are three additional Raman peaks with methylation at 1014, 1239, and 1639 cm -1 and spectral intensity inversion at 1324 (C 5 =C 6 ) and 1473 cm -1 (C 4 =N 3 ) in m-DNA compared to that of DNA with unmodified cytosine. We attribute this to the proximity of the methyl group to the antenna, which brings the (C 5 =C 6 ) mode closer to experiencing a stronger near-field enhancement. We also show distinct Raman spectral features attributed to the transition of DNA from a hydrated state, when dissolved, to a dried/denatured state. We observe a general broadening of the larger lines and a transfer of spectral weight from the ~1470 cm -1 vibration to the two higher-energy lines of the dried m-DNA solution. We attribute the new spectral characteristics to DNA softening under high salt conditions and find that the m-DNA is still distinguishable via the ~1000 cm -1 peak and distribution of the signal in the 1200–1700 cm -1 band. The nanoantenna gain exceeds 20,000, whereas the real signal ratio is much less because of a low average enhanced region occupancy even with these relatively high DNA concentrations. It is improved when fixed DNA in a salt crystal lies near the nanoantenna. Finally, the Raman resonance gain profile is consistent with A-term expectations, and the resonance is found at ~259 nm excitation wavelength.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Health impacts quantification of ambient air pollutants using AirQ model approach in Hamadan, Iran

Highlights: • AirQ model was used to evaluate health impacts of criteria air pollutants on the citizens of Hamadan. • Attributable proportion was estimated for cardiovascular and respiratory mortality. • Cardiovascular mortality has more contribution in total death number. • We provide for first time mortality data of Hamadan people relating to air pollution. • Negative linear correlations were observed between PM, including PM{sub 10}, PM{sub 2.5}, and wind speed. Iranian western cities, including Hamadan, have been experiencing Middle East Dust Storms (MEDS) phenomenon problems in recent years, so the air quality is getting worse every year in these cities. The aim of this study was to evaluate the human health impacts of criteria air pollutants including PM{sub 10}, PM{sub 2.5}, NO{sub 2}, SO{sub 2}, CO and O{sub 3} on the citizens of Hamadan using AirQ model software 2.2.3. Considering the determined baseline incidence (BI) and relative risk (RR) rate, the attributable proportion (AP) of deaths due to cardiovascular and respiratory mortality attributed to PM{sub 2.5}, PM{sub 10}, O{sub 3}, NO{sub 2}, and CO pollutants was estimated to be 4.42%, 3.37%, 1.75%, 1.74% and 0.92% (95% CI) of the total mortality and the excess death cases were respectively estimated to be 131.9, 100.4, 52.1, 51.9 and 27.3 persons. In addition, cardiovascular mortality brings more contribution than respiratory mortality in total death number. The results of our study also showed that PM{sub 2.5} poses the greatest health effects on the citizens. Analyzing the average seasonal concentrations of studied pollutants (PM{sub 10}, PM{sub 2.5}, and NO{sub 2}) and the mean seasonal temperature values revealed a positive linear correlation. Significant negative correlations were observed between the studied pollutants (PM{sub 10}, PM{sub 2.5} and NO{sub 2}) and relative humidity, and between PM and wind speed. This study, therefore, provides additional data in decision-makings for the development of strategies for reduction of ambient air pollution which will result in improvements of air quality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Pro5 is not essential for the formation of ‘Ni-hook’ in nickel superoxide dismutase

The N-terminus of nickel-dependent superoxide dismutase (NiSOD) forms a structural motif known as the "Ni-hook," where the peptide wraps around the metal to bring cysteine-2 and cysteine-6 into spatial proximity, allowing these residues to coordinate in a cis-geometry. A highly conserved proline-5 residue in the Ni-hook adopts a cis-conformation that is widely considered important for its formation. Herein, we investigate this role by point mutation of Pro5 to alanine. The results obtained show that the variant exhibits wild-type-like redox catalysis and features a Ni(III) center very similar to that found in enzyme. Structural analysis using x-ray absorption spectroscopy of the nickel sites in as-isolated P5A-NiSOD reveals changes in the variant and are consistent with a six-coordinate Ni site with (N/O) 4 S 2 coordination. These changes are attributed to changes in the Ni(II) site structure. Nickel-binding studies using isothermal titration calorimetry reveal two binding events with K d = 25(20) nM, and 250(60) nM. These events are attributed to i) Ni(II) binding to a preformed Ni-hook containing cis-Pro5 and ii) the combination of trans- to cis- isomerization upon Ni(II) binding, respectively. Finally, the higher-affinity binding event is absent in P5A-NiSOD, an observation attributed to the low abundance of the cis-Ala5 isomer in the apo-protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

New nonlinear optical potassium iodate K[IO{sub 3}] and borates K{sub 3}[B{sub 6}O{sub 10}]Br, KTa[B{sub 4}O{sub 6}(OH){sub 4}](OH){sub 2}{center_dot}1.33H{sub 2}O-Synthesis, structures and relation to the properties

Three optically uniaxial non-centrosymmetric potassium compounds, iodate K[IO{sub 3}] and two borates K{sub 3}[B{sub 6}O{sub 10}]Br, KTa[B{sub 4}O{sub 6}(OH){sub 4}](OH){sub 2}{center_dot}1.33H{sub 2}O have been synthesized and characterized by single-crystal X-ray diffraction. The materials were synthesized through hydrothermal techniques using initial reagents and mineralizers. All the compounds are trigonal-hexagonal: the space groups are R3 (K[IO{sub 3}]), R3m (K[B{sub 6}O{sub 10}]Br) and P-62m (KTa[B{sub 4}O{sub 6}(OH){sub 4}](OH){sub 2}{center_dot}1.33H{sub 2}O). Powder second-harmonic generation (SHG) measurements on crystals, using 1064 nm Nd:YAG laser radiation, indicate the materials are all phase-matchable and have strong second-order nonlinearities. The correlation with the perovskite structure has been found and described for K,Br-borate and K-iodate. Structure-properties relation is discussed and attributed to stereo-active lone-pair on I{sup 5+} and asymmetrical bonds in the compounds. The role of K atoms is pronounced from crystal chemistry point of view, contributing optical nonlinearities. - Graphical abstract: Structure-properties relation is attributed to stereo-active lone-pair on I{sup 5+} and asymmetrical bonds in the compounds with the crucial role of K atoms, K[IO{sub 3}] structure along 3-fold axis with umbrella-like IO{sub 3}-group and with octahedral coordination-analog with perovskite. Highlights: Black-Right-Pointing-Pointer Syntheses in hydrothermal conditions trigonal KIO{sub 3}, K{sub 3}[B{sub 6}O{sub 10}]Br and KTa[B{sub 4}O{sub 6}(OH){sub 4}](OH){sub 2}. Black-Right-Pointing-Pointer Correlation with the perovskite, found for K-iodate and K,Br-borate. Black-Right-Pointing-Pointer Structure-properties relation, attributed to I{sup 5+} lone-pair and asymmetric bonds including K-atoms. Black-Right-Pointing-Pointer The compounds are phase matchable and strongly nonlinear from powder SHG measurements. Black-Right-Pointing-Pointer Averaged second-order nonlinear coefficients Left-Pointing-Angle-Bracket d Right-Pointing-Angle-Bracket are 24, 2.8 and 1.9 pm/V.

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

The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study

It is an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a series of apatite-like borates KSr{sub 4}(BO{sub 3}){sub 3}, Ca{sub 5}(BO{sub 3}){sub 3}F, Cd{sub 5}(BO{sub 3}){sub 3}F. Combined with the first-principles method, SHG-density method and real-space atom-cutting method, the electronic structure, the optical properties and the contribution of respective ion and ion groups have been investigated. Second harmonic generation (SHG) responses are mainly attributed to BO{sub 3} groups with π conjugated configuration and their alignment framework. The contributions of A site are more important in CaBOF and CdBOF compounds than in KSrBO. It is also demonstrated that the strong covalent interactions between the boron–oxygen groups and the cadmium atoms contribute the enhancement of SHG responses after substitution from alkali and alkali-earth metal atoms. - graphical abstract: Combined with the first-principles method, SHG-density method and real-space atom-cutting method, the enhancement of SHG response are attributed to the interaction between cadmium and BO{sub 3} groups. - Highlights: • SHG response on a series of apatite-like borates was studied by a SHG-density method. • SHG responses are mainly attributed to BO{sub 3} groups and their alignment framework. • The contributions of A site are more important in CaBOF and CdBOF than in KSrBO. • Covalent interaction between BO and Cd is responsible for SHG of CdBOF.

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

One- and three-dimensional silver(I)-5-sulfosalicylate coordination polymers having ligand-supported and unsupported argentophilic interactions

Four new coordination polymers, namely, (Hemim·[Ag(Hssa)(H{sub 2}O)]){sub n} (1), ([Ag(ina){sub 2} Ag(Hssa)]·CH{sub 3}OH·H{sub 2}O){sub n} (2), ([Ag{sub 2}(Hssa)(dmp){sub 1.5}]·2H{sub 2}O){sub n} (3) and [Ag{sub 2}(Hssa)(daoc)]{sub n} (4) (Hssa: 5-Sulfosalicylate, emim: 2-ethyl-4-methylimidazole, ina: isonicotinamide, dmp: 2,5-dimethylpyrazine and daoc: 1,8-diaminooctane) were synthesized and characterized by IR spectroscopy, elemental analysis, single crystal X-ray diffraction, powder X-ray diffraction (PXRD) and thermal analysis techniques. Complexes 1 and 2 are one-dimensional (1D) coordination polymers while complexes 3 and 4 are three-dimensional (3D) coordination polymers. Complex 3 consists of three dimensional (3D) 3,3,6-c net with 3,3,6T37 topology. Complex 4 exhibits a 2-fold interpenetrating 3D framework with tfc topology. Complexes 1–4 contain ligand-supported (1–3) and unsupported (4) argentophilic Ag⋯Ag interactions. Photoluminescence spectra of the complexes demonstrate that photoluminescent properties may be attributed to intraligand transition of coordinated Hssa ligand. - Graphical abstract: In this study, four new Ag(I)-coordination polymers with 5-sulfosalicylate and some N-donor ligands were synthesized and characterized. Complexes 1 and 2 are one-dimensional (1D) coordination polymers while complexes 3 and 4 are three-dimensional (3D) coordination polymers. Complex 3 consists of three dimensional (3D) 3,3,6-c net with 3,3,6T37 topology. Complex 4 exhibits a 2-fold interpenetrating 3D framework with tfc topology. The complexes 1–4 contain ligand-supported (1–3) and unsupported (4) argentophilic Ag⋯Ag interactions. Photoluminescence spectra of the complexes demonstrated that photoluminescent properties may be attributed to intraligand transition of coordinated Hssa ligand. - Highlights: • Four novel Ag(I)-coordination polymers with 5-sulfosalicylate and N-donor ligands. • Complexes 1–4 contain ligand-supported (1–3) and unsupported (4) argentophilic Ag⋯Ag interactions. • Photoluminescent properties of the complexes may be attributed to intraligand transition of coordinated Hssa ligand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effects of Sr, Ce and P on the microstructure and mechanical properties of rapidly solidified Al7Si alloys

Highlights: • Rapid solidification caused formation of nanoscaled Si particle chains. • Sr or Ce induced the columnar transition zone only at extremely high cooling rate. • Enhancement of hardness is attributed to fine dispersion of eutectic Si, grain refinement and the supersaturation of Si. • Sr or Ce caused further enhancement of hardness, attributing to Si modification. - Abstract: A series of Al7Si based alloys with trace addition of Sr, Ce or P were prepared using melt-spinning at two different high cooling rates, and the microstructure as well as the hardness of the ribbons was comprehensively studied. The results show that Sr or Ce induces the formation of columnar transition zone and modifies the morphology of eutectic Si phase from dispersed particle chains to fine fibers only at extremely high cooling rate. However, P has little effect on the microstructure of either α-Al or eutectic Si. Compared with conventional casting, the Al7Si ribbons exhibit extremely high hardness due to the fine dispersion of eutectic Si, the grain refinement and the supersaturation of Si. The hardness is further enhanced by Sr or Ce addition at extremely high cooling rate, especially for columnar and equiaxed zones, attributing to the modification effect on Si phase.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Novel synthesis of Zr{sub x}Ti{sub 1-x}O{sub n} mixed oxides using titanyl sulphate and pressurized hot and supercritical fluids, and their photocatalytic comparison with sol-gel prepared equivalents

Highlights: • Novel preparation of Zr{sub x}Ti{sub 1-x}O{sub n} mixed oxides by using titanyl sulphate and pressurized hot water and supercritical methanol. • Comparison of photoactivity of prepared mixed oxides with sol-gel-prepared equivalents in Acid orange 7 photodegradation. • The highest photoactivity of TiO{sub 2}-H is attributed to small anatase crystallite-size. • The highest photoactivity of Zr{sub 0.1}Ti{sub 0.9}O{sub n}-G is attributed to the existence of anatase-brookite phase mixture and small anatase crystallite-size. • The optimum Zr loading in TiO{sub 2} is below 10·mol%. - Abstract: Zr{sub x}Ti{sub 1-x}O{sub n} mixed oxides with five various molar ratios of Zr:Ti and their parent oxides were prepared, combining thermal hydrolysis (H) with pressurized hot water crystallization and supercritical methanol drying. Their photoactivity was compared to equivalent materials prepared by sol-gel (G) method. Zr{sub 0.1}Ti{sub 0.9}O{sub n}-G was the most photoactive mixed oxide, which showed significantly higher photoactivity than Zr{sub 0.1}Ti{sub 0.9}O{sub n}-H. Higher photoactivity of Zr{sub 0.1}Ti{sub 0.9}O{sub n}-G can be attributed to phase composition (anatase-brookite phase mixture) and smaller TiO{sub 2} anatase crystallite-size. The Zr dopation in TiO{sub 2} did not improve the photoactivity neither of sol-gel-synthetized, nor thermal hydrolysis-synthetized mixed oxides in AO7 photodegradation. Zr in higher loadings (>10 mol%) formed separate monoclinic and tetragonal ZrO{sub 2} and monoclinic zirconium titanates{sub .} Unlike Zr{sup 4+} ions in Zr doped TiO{sub 2} the separate monoclinic and tetragonal ZrO{sub 2} and monoclinic zirconium titanates did not serve as electron trapping centres but as electron-hole recombination centres. The Zr loading in TiO{sub 2} should be below 10 mol%.

36 MATERIALS SCIENCE↗