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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Methyl esters of 2-aminotetrahydrobenzothiophene-3-carboxylic acids decorated with trifluoromethyl-containing heterocycles

Methyl 2-aminothiophene-3-carboxylates were modified with trifluoromethyl-containing five-membered heterocycles by cyclocondensation of methyl trifluoropyruvate N-thiophen-2-ylimines with 1,3-N,N-binucleophiles (2-aminothiazoline and benzamidines) to obtain the corresponding 5-oxo-6-trifluoromethyl-2,3,5,6-tetrahydroimidazoles and 5-oxo-2-phenyl-4-trifluoromethyl-4,5-dihydro-1H-imidazoles. Radioligand binding was used to study the in fluence of the synthesized compounds on the neuronal NMDA receptors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

The K5 capsular polysaccharide of the bacterium Acinetobacter baumannii SDF with the same K unit containing Leg5Ac7Ac as the K7 capsular polysaccharide but a different linkage between the K units

The K5 capsular polysaccharide (CPS) was isolated from the bacterium Acinetobacter baumannii (A. baumannii) SDF and studied by 1D and 2D {sup 1}H and {sup 13}C NMR spectroscopy before and after O-deacetylation and partial acid hydrolysis. The CPS was found to be composed of branched tetrasaccharide repeats (K units) containing 5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic acid (Leg5Ac7Ac). The KL5 capsule biosynthesis gene cluster at the K locus is consistent with the composition and structure of the CPS. KL5 is almost identical to the KL7 gene ulosonic acid (Leg5Ac7Ac A. baumannii LUH5533 that has been characterized earlier, and differs only in the gene for Wzy polymerase that is responsible for the formation of the linkage between the K units. The K5 CPS from strain SDF and the K7 CPS from strain LUH5533 have the same K-unit structure but a different linkage between the K units, which is formed by distinct Wzy polymerases. As opposite to Leg5Ac7Ac in the K7 CPS, this monosaccharide is O-acetylated at position 4 in the K5 CPS. No acetyltransferase for this modification of the K5 CPS is present in the KL5 gene cluster, and hence it is encoded by a gene located elsewhere in the genome.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Equilibrium, kinetic, and thermodynamic studies on the sorption of some heavy metal ions by the phosphorus-containing polymer sorbent

The sorption of Cu+{sup 2}, Ni+{sup 2}, Co+{sup 2}, and Zn+{sup 2} ions onto the phosphorus-containing sorbent were studied as a function of the contact time, temperature, and concentration of the initial metal ions. The equilibrium studies are presented by the Langmuir, Freundlich, and Temkin isotherm models. The sorption data are well described by the Langmuir isotherm model, and they also can be simulated by the Freundlich isotherm model. The pseudo-first-order, pseudo-second-order, and intraparticle diffusion models were applied to test the experimental data of the kinetic studies. The pseudo-second-order kinetic model provided the best correlation of the experimental data compared to the other kinetic models. The sorption capacity of the metal ions increased with temperature increasing. The positive value of enthalpy (ΔH°) and the negative value of Gibbs free energy (ΔG°) indicated that the sorption process was endothermic and spontaneous.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Synthesis and structure of lithium 3-trifluoromethyl-1,3-diketonates containing pyridyl substituents

Lithium 3-trifluoromethyl-1,3-diketonates containing pyridyl substituents were synthesized. The specific features of the crystal structures of lithium (Z)-1,1,1-trifluoro-4-oxo-4-(pyridin-3-yl)- and (Z)-1,1,1-trifluoro-4-oxo-4-(pyridin-4-yl)but-2-en-2-olates were revealed by X-ray diffraction. These compounds have a polymeric structure with lithium cations in different coordination modes. The 1,3-diketonate group is involved in chelation and formation of oxygen bridges, thereby linking two types of lithium atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Synthesis and biological activity of new polymeric silver-containing nanocomposites

The formation of new polymeric nanocomposites with silver nanoparticles incorporated into the matrix of 1-vinyl-1,2,4-triazole copolymers with vinyl acetate was studied. Water-soluble nanocomposites containing different amounts of silver nanoparticles with an average size of 6–13 nm were synthesized varying the reaction conditions. The physicochemical, optical, thermal, and structural properties of the nanocomposites were studied by IR and UV spectroscopy, transmission electron microscopy, X-ray diffraction and atomic absorption analyses, and thermogravimetry. The antimicrobial activity of the initial copolymers and related nanocomposites was evaluated with respect to test microorganisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Dephosphorization Kinetics between Bloated Metal Droplets and Slag Containing FeO: The Influence of CO Bubbles on the Mass Transfer of Phosphorus in the Metal

Dephosphorization kinetics of bloated metal droplets was investigated in the temperature range from 1813 K to 1913 K (1540 °C to 1640 °C). The experimental results showed that the overall mass transfer coefficient, k{sub o}, decreased with increasing temperature because of decreasing phosphorus partition ratio, L P . It was also found that the mass transfer coefficient for phosphorus in the metal, k m , had the highest value at the lowest temperature [i.e., 1813 K (1540 °C)] because the formation of smaller CO bubbles increased the rate of surface renewal, leading to faster mass transport. Meanwhile, metal droplets without carbon were also employed to study the effect of decarburization on dephosphorization. The results show that although decarburization lowers the driving force significantly, k{sub m} (6.2 × 10 -2 cm/s) for a carbon containing droplet is two orders of magnitude higher than that for carbon free droplets (5.3 × 10 -4 cm/s) because of the stirring effect provided by CO bubbles. This stirring offers a faster surface renewal rate, which surpasses the loss of driving force and then leads to a faster dephosphorization rate.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Be Modification on the Oxide Bifilms and Tensile Strength Reliability of Al-Si-Mg Alloys Containing Excess Fe

The effect of oxide bifilms and Be modification (0.2 wt pct) on the tensile strength reliability of the as-cast and T{sub 6} heat-treated Al-9Si-0.35Mg-1.5Fe alloy was investigated using Weibull analysis. For this purpose, the density of oxide bifilms in the molten alloy was intentionally increased by surface agitation. According to the results, Be modifies the β-Al{sub 5}FeSi particles to the less harmful α-Fe compounds and substantially decreases the bifilm density in the castings leading to improved tensile properties and higher reliability. Moreover, the beneficial effect of Be was found to be more in the samples containing higher amounts of bifilms. For instance, in the heat-treated condition, Be increased the Weibull modulus of the non-agitated and surface-agitated samples by 4 and 94 pct, respectively. This improvement can be attributed to the strengthening effect of Be on the young surface oxides so that they resist more against rupture when melt is subjected to the surface turbulence. The reduced pressure test and fractography investigations also confirmed the reduction of bifilm density and bifilm-related defects in Be-modified samples.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Development of Kinetic Model for Reactions Between Cu-Containing Multicomponent Slag and Liquid Sulfide Using Coupled Reaction Model

Copper smelting slag contains less than 2 mass pct of Cu oxide and 30–50 mass pct of Fe{sub x}O. Each year, the grade of copper ore decreases, while the amount of slag generated in the copper smelting process increases. In this study, a coupled reaction model to simulate the reaction between multicomponent slag and FeS-based matte was developed using reported thermodynamic data and double-film theory for the recycling of copper smelting slag. The activity coefficients of oxides in the multicomponent slag were calculated using a regular solution. The activity coefficients of Cu{sub 2}O in the slag and those of FeS, Cu{sub 2}S, and CaS in the FeS-based matte used previously reported data. The behaviors of Cu in slag and matte were confirmed by comparing the simulated results and the reported solubility of Cu in the slag in the temperatures ranging from 1473 K to 1573 K. In addition, the effect of the input amount of FeS on the copper content of the slag was verified by comparing the results of reaction model to experimental results. Using the reaction model, the influences of the initial ratio of FeO/SiO{sub 2} of the slag, temperature, and matte composition on the behaviors of Cu in the slag and matte were investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mechanism of Low-Temperature Reduction Degradation of Alumina-Containing Hematite Solid Solution Below 550 °C

Low-temperature reduction degradation (LTRD) of sinter has an adverse effect on blast furnace permeability, and it is mainly caused by the stress produced in the reduction process of hematite. This stress is strongly influenced by alumina dissolved in hematite crystal lattice. In this work, the experiments were conducted to investigate the effect of alumina dissolved in hematite solid solution (H{sub ss}) on LTRD by reducing H{sub ss} below 550 °C. Thermogravimetric analysis (TGA), X-ray diffraction (XRD), and optical microscope have been used to characterize the mass change and mineral change of samples, respectively. Jade software has been used to calculate the micro strain in magnetite for quantitatively studying the change of strain in reducing process. The results show that alumina was unfavorable to the reduction of H{sub ss} on thermodynamics, and the starting reduction temperature of H{sub ss} containing 6.0 mol pct alumina was 28 °C higher than that of pure hematite. According to the calculation on kinetics, the generation rate of stress was accelerated by dissolving alumina into hematite crystal lattice. The apparent activation energy of reduction reaction lowered from 47.89 to 28.07 kJ/mol with the increase of alumina content from 0.0 to 6.0 mol pct. The addition of alumina also increased the stress in the reduction products, and this stress was released in the form of LTRD.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Formation Mechanism of Al{sub 2}O{sub 3}-Containing Inclusions in Al-Deoxidized Spring Steel

The source, characteristics, and mechanism of Al{sub 2}O{sub 3}-containing inclusions in Al-deoxidized spring steel were investigated using electron-probe X-ray microanalysis (EPMA). Spring samples were collected during vacuum degassing (VD) refining, in a tundish ladle, and after hot rolling, respectively. Based on primary inclusion components, seven types of inclusions were observed through the manufacturing process: Al{sub 2}O{sub 3}, Al{sub 2}O{sub 3}-SiO{sub 2}, Al{sub 2}O{sub 3}-CaO, Al{sub 2}O{sub 3}-MgO, Al{sub 2}O{sub 3}-MgO-CaO, Al{sub 2}O{sub 3}-SiO{sub 2}-MnO, and Al{sub 2}O{sub 3}-SiO{sub 2}-CaO. The Al{sub 2}O{sub 3} and Al{sub 2}O{sub 3}-SiO{sub 2} inclusions were mainly attributed to deoxidization products, less than 15 μm in diameter and with liquidus temperatures exceeding 1600 °C. For Al{sub 2}O{sub 3}-CaO inclusions, which were considered to be formed by the reduction of entrapped slag by Al dissolved in the steel, the Al{sub 2}O{sub 3}/CaO ratio obviously decreased with the increase of inclusion sizes. Most Al{sub 2}O{sub 3}-SiO{sub 2}-CaO inclusions were less than 15 μm in diameter, with their composition close to that of the refining slag and a liquidus temperature near 1500 °C. The Al{sub 2}O{sub 3}-MgO and Al{sub 2}O{sub 3}-SiO{sub 2}-MnO inclusions originated from inherent reactions between dissolved [Al], [Si], [Mn], [Mg], and [O] in the steel. Al{sub 2}O{sub 3}-MgO-CaO inclusions resulted from coalescence between Al{sub 2}O{sub 3}-MgO and Al{sub 2}O{sub 3}-CaO inclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ca Addition Effects on the Microstructure, Tensile and Corrosion Properties of Mg Matrix Alloy Containing 8 wt.% Mg{sub 2}Si

The microstructure, tensile properties and corrosion behavior of the Mg-8 wt.% Mg{sub 2}Si-x%Ca alloy have been studied by the use of optical microscopy, scanning electron microscopy equipped with energy-dispersive spectroscopy, x-ray diffraction, standard tensile testing, polarization test and electrochemical impedance spectroscopy (EIS) measurements. Microstructural studies indicated that Ca modifies both primary and eutectic Mg{sub 2}Si phase. It was found that the average size of primary Mg{sub 2}Si particles is about 60 μm, which is dropped by about 82% in the alloy containing 0.05 wt.% Ca. By the addition of different Ca contents, Ca-rich intermetallics (i.e., CaSi{sub 2} and CaMgSi) were formed. The modification mechanism of adding Ca during solidification was found to be due to the strong effect of CaMgSi phase as a heterogonous nucleation site, apart from CaSi{sub 2} which was reported before, for Mg{sub 2}Si intermetallics. Tensile testing results ascertained that Ca addition enhances both ultimate tensile strength (UTS) and elongation values. The optimum amount of Ca was found to be 0.1 wt.%, which improved UTS and elongation values from about 130 MPa and 2% to 165 MPa and 5.5%, whereas more Ca addition (i.e., 3 wt.%) reduced the tensile properties of the alloy to about 105 MPa and 1.8%, which can be due to the formation of CaMgSi intermetallics with deteriorating needle-like morphology. Polarization and EIS tests also showed that the Mg-3%Si-0.5%Ca alloy pronounces as the best anti-corrosion alloy. Nevertheless, further added Ca (up to 3 wt.%) deteriorated the corrosion resistance due to predominance of worse galvanic coupling effect stemmed from the presence of stronger CaMgSi cathode in comparison with Mg{sub 2}Si. With higher Ca additions, an adverse effect was seen on corrosion resistance of the Mg-3%Si alloy, as a result of forming a weak film on the alloy specimen surface.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Improvement of Tribological Performance of AISI H13 Steel by Means of a Self-Lubricated Oxide-Containing Tribo-layer

A self-lubricated oxide-containing tribo-layer was induced to form by continuously adding particles of MoS{sub 2}, Fe{sub 2}O{sub 3} or their mixtures onto sliding interfaces of AISI H13 and 52100 steels. The artificial tribo-layer was always noticed to form continuously and cover the worn surface (termed as cover-type), whereas the original tribo-layer spontaneously formed with no additive was usually discontinuous and inserted into the substrate (termed as insert-type). Clearly, the cover-type and insert-type tribo-layers exactly corresponded to low and high wear rates, respectively. For the mixed additives of Fe{sub 2}O{sub 3} + MoS{sub 2}, the protective tribo-layers presented a load-carrying capability and lubricative function, which are attributed to the existence of Fe{sub 2}O{sub 3} and MoS{sub 2}. Hence, the wear rates and friction coefficients of H13 steel were markedly reduced.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Hot Deformation Behavior and Microstructural Evolution of Antibacterial Austenitic Stainless Steel Containing 3.60% Cu

Hot deformation behavior of as-cast antibacterial austenitic stainless steel containing 3.60% copper was investigated in a temperature range of 900-1150 °C and strain rate range of 0.01-20 s{sup −1}. At strain rates higher than 1 s {sup −1}, the flow stress curves were corrected considering adiabatic heating. Kinetic analysis indicated that the hot deformation activation energy of steel was 376.02 kJ mol{sup −1}. The microstructural evolution under different temperatures was observed by optical microscopy. The nucleation sites for recrystallization and different orientations and twin ratios under different strain rates were analyzed by electron backscatter diffraction. The results showed that hot deformation was dominated by continuous dynamic recrystallization in the high-temperature and high-strain-rate region (1050-1150 °C, 1-20 s{sup −1}). On increasing the temperature and strain rate, the degree of recrystallization and twinning increased simultaneously. These phenomena promoted one another. Thus, the volume fraction of the recrystallized and twinned grains increased with the addition of Cu.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The Effect of Flowing Velocity and Impact Angle on the Fluid-Accelerated Corrosion of X65 Pipeline Steel in a Wet Gas Environment Containing CO{sub 2}

This study investigated the effect of flowing velocity and impact angle on the fluid-accelerated corrosion (FAC) of X65 pipeline steel in a wet CO{sub 2}-containing environment by corrosion morphology analysis, electrochemical measurement, and hydromechanical numerical analysis. It has been found that the corrosion behavior was controlled by the ion diffusion rate and shear stress due to the flowing gas. With an increase in the flowing velocity, the pitting corrosion initially decreased and then increased when the flowing velocity exceeded 14 m/s; this increase is caused by the augmentation of shear stress. When the impact angle decreased, the position of serious corrosion gradually moved outwards.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Corrosion Behavior of Q235 Steel in Atmospheres Containing SO{sub 2} and NaCl

The atmospheric corrosion of metals is a severe problem in marine environments. However, the effects of SO{sub 2} and NaCl on the atmospheric corrosion of Q235 steel have not been widely studied. In the present work, electrochemical impedance spectroscopy was conducted to exploit the initial corrosion properties of Q235 in simulated atmospheric environments containing different contents of SO{sub 2} and NaCl. The solution resistance (R{sub s}) and polarization resistance (R{sub p}) of electrodes covered with pre-deposited NaCl were continuously monitored. The results showed that both SO{sub 2} and NaCl promoted the corrosion rate of Q235 steel. The pre-deposited NaCl maintained the moisture of the metal surface to ensure continued corrosion. The thickness of the electrolyte layer on the metal surface decreased with increasing SO{sub 2} content. A thin electrolyte layer could increase the Cl{sup −} concentration and reduce the pH value of the layer. The thin electrolyte layer could also promote the mass transfer of oxygen, thereby accelerating the cathodic reduction reaction. However, the NaCl content played a more important role than that of SO{sub 2} in the simulated environments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Temperature-Dependence of Corrosion of Ni-Based Superalloys in Hot CO 2 -Rich Gases Containing SO 2 Impurities

Future power plants will require Ni-based superalloys resistant to high-temperature corrosion in CO 2 -rich environments containing impurities. In this work, several commercially available Ni-based alloys (617, 230, 625, 263, 740H) were exposed at 600°C, 650°C, 750°C and 1 atm to 95% CO 2 , 4% H 2 O, 1% O 2 without/with 0.1% SO 2 to simulate compositions expected in a direct-fired supercritical CO 2 power cycle. The results indicate no effect of SO 2 at 750°C, a small negative effect at 650°C, and a large negative effect at 600°C. Alloys exposed at the higher temperatures (650–750°C) formed thin Cr-rich oxide scales, whereas the lowest temperature (600°C) resulted in thicker scales consisting of non-protective oxides and sulfates. Thermodynamic analysis indicates this increased corrosion is associated with a transition in the stable compounds in contact with the gas. Understanding the factors that affect this transition will aid in the selection or design of alloys for future CO 2 -based power systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Biotransformation of Isoeugenol into Vanillin Using Immobilized Recombinant Cells Containing Isoeugenol Monooxygenase Active Aggregates

For efficiently enhancing the activity of isoeugenol monooxygenase, a whole cell overproducing active aggregate IEM720-18A was successfully fabricated via the fusion of amphiphilic short peptide 18A (EWLKAFYEKVLEKLKELF) and isoeugenol monooxygenase and then efficiently expressed in E. coli BL21 (DE3). Such resulting bacteria, E. coli BL21 (DE3) harboring pET30a-IEM720-18A was applied in the biotransformation of isoeugenol to vanillin with the optimization of cultivation conditions. Our results revealed that the vanillin concentration reached to the highest level (14.5 mmol/L) under the optimized reaction conditions including 1.5-g cells containing active aggregate of IEM720-18A, 10% (v/v) dimethyl sulfoxide (DMSO), 100 mmol/L isoeugenol, 50 mmol/L glycine-sodium hydroxide buffer (pH 10.5) in 10 mL reaction volume, and 200 rpm at 25 °C for 36 h. Moreover, the active aggregate IEM720-18A was immobilized with 100 mmol/L glutaraldehyde at 4 °C to improve the operational stability. The highest activity could be achieved when the reactions were carried out at 25 °C and the relative activity of the immobilized enzyme maintained over 60% after seven recycles. Our study provides a new approach to the biotransformation of isoeugenol into vanillin.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Application of Atmospheric Pressure Photoionization H/D-exchange Mass Spectrometry for Speciation of Sulfur-containing Compounds

Herein we report the observation of atmospheric pressure in-source hydrogen–deuterium exchange (HDX) of thiol group for the first time. The HDX for thiol group was optimized for positive atmospheric pressure photoionization (APPI) mass spectrometry (MS). The optimized HDX-MS was applied for 31 model compounds (thiols, thiophenes, and sulfides) to demonstrate that exchanged peaks were observed only for thiols. The optimized method has been successfully applied to the isolated fractions of sulfur-rich oil samples. The exchange of one and two thiol hydrogens with deuterium was observed in the thiol fraction; no HDX was observed in the other fractions. Thus, the results presented in this study demonstrate that the HDX-MS method using APPI ionization source can be effective for speciation of sulfur compounds. This method has the potential to be used to access corrosion problems caused by thiol-containing compounds. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗