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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Reductive nitrosylation of Methanosarcina acetivorans protoglobin: A comparative study

Highlights: ► Methanosarcina acetivorans is a strictly anaerobic non-motile methane-producing Archaea. ► M. acetivorans protoglobin binds preferentially O{sub 2} rather than CO. ► Reductive nitrosylation of ferric M. acetivorans protoglobin. ► Nitrosylation of ferrious M. acetivorans protoglobin. ► M. acetivorans protoglobin is a scavenger of RNS and ROS. -- Abstract: Methanosarcina acetivorans is a strictly anaerobic non-motile methane-producing Archaea expressing protoglobin (Pgb) which might either facilitate O{sub 2} detoxification or act as a CO sensor/supplier in methanogenesis. Unusually, M. acetivorans Pgb (MaPgb) binds preferentially O{sub 2} rather than CO and displays anticooperativity in ligand binding. Here, kinetics and/or thermodynamics of ferric and ferrous MaPgb (MaPgb(III) and MaPgb(II), respectively) nitrosylation are reported. Data were obtained between pH 7.2 and 9.5, at 22.0 °C. Addition of NO to MaPgb(III) leads to the transient formation of MaPgb(III)–NO in equilibrium with MaPgb(II)–NO{sup +}. In turn, MaPgb(II)–NO{sup +} is converted to MaPgb(II) by OH{sup −}-based catalysis. Then, MaPgb(II) binds NO very rapidly leading to MaPgb(II)–NO. The rate-limiting step for reductive nitrosylation of MaPgb(III) is represented by the OH{sup −}-mediated reduction of MaPgb(II)–NO{sup +} to MaPgb(II). Present results highlight the potential role of MaPgb in scavenging of reactive nitrogen and oxygen species.

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

A comparative study on the aggregating effects of guanidine thiocyanate, guanidine hydrochloride and urea on lysozyme aggregation

Highlights: • Lysozyme aggregated in guanidine thiocyanate (1.0 and 2.0 M). • Lysozyme aggregated in guanidine hydrochloride (4 and 5 M). • Lysozyme did not aggregated at any concentration (0.5–5 M) of urea. • Unfolding pathway is more important than unfolding per se in aggregation. - Abstract: Protein aggregation and its subsequent deposition in different tissues culminate in a diverse range of diseases collectively known as amyloidoses. Aggregation of hen or human lysozyme depends on certain conditions, namely acidic pH or the presence of additives. In the present study, the effects on the aggregation of hen egg-white lysozyme via incubation in concentrated solutions of three different chaotropic agents namely guanidine thiocyanate, guanidine hydrochloride and urea were investigated. Here we used three different methods for the detection of the aggregates, thioflavin T fluorescence, circular dichroism spectroscopy and atomic force microscopy. Our results showed that upon incubation with different concentrations (0.5, 1.0, 2.0, 3.0, 4.0, 5.0 M) of the chemical denaturants, lysozyme was aggregated at low concentrations of guanidine thiocyanate (1.0 and 2.0 M) and at high concentrations of guanidine hydrochloride (4 and 5 M), although no fibril formation was detected. In the case of urea, no aggregation was observed at any concentration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Comparative study of lignin characteristics from wheat straw obtained by soda-AQ and kraft pretreatment and effect on the following enzymatic hydrolysis process

With this study, to understand the structural changes of lignin after soda-AQ and kraft pretreatment, milled straw lignin, black liquor lignin and residual lignin extracted from wheat straw were characterized by FT-IR, UV, GPC and NMR. The results showed that the main lignin linkages were β-aryl ether substructures (β-O-4'), followed by phenylcoumaran (β-5') and resinol (β-β') substructures, while minor content of spirodienone (β-1'), dibenzodioxocin (5-5') and α,β-diaryl ether linkages were detected as well. After pretreatment, most lignin inter-units and lignin-carbohydrate complex (LCC) linkages were degraded and dissolved in black liquor, with minor amount left in residual pretreated biomass. In addition, through quantitative 13 C and 2D-HSQC NMR spectral analysis, lignin and LCC were found to be more degraded after kraft pretreatment than soda-AQ pretreatment. Furthermore, the subsequent enzymatic hydrolysis results showed that more cellulose in wheat straw was converted to glucose after kraft pretreatment, indicating that LCC linkages were important in the enzymatic hydrolysis process.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

A comparative study of multi-material data structures for computational physics applications

The data structures used to represent the multi-material state of a computational physics application can have a significant impact on its performance. Here, we look at efficient data structures for applications where there may be many materials overall, but where most computational cells contain only one or a few of these materials. We develop simple performance models for selecting possible data structures and programming patterns. We verify the analytic performance models with a small test program of the representative cases. We discuss the impact of these techniques and analysis for multi-material physics applications, which are also applicable to a wide range of sparse computational data structures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Comparative study of three yttrium organometallic compounds for the stabilization of the cubic phase in YSZ deposited by PE-CVD

In this work, the efficiencies of three organometallic yttrium precursors used to produce YSZ coatings by plasma-enhanced chemical vapor deposition were studied. Yttrium (III) acetylacetonate, Y (acac) 3 , yttrium (III) hexafluoroacetylacetonate, Y (acacF 6 ) 3 , and yttrium (III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate), Y (tmhd) 3 , were used to stabilize the cubic phase in zirconia deposited at temperatures from 500 to 800 °C. Our results showed that at temperatures between 500 and 600 °C, Y (tmhd) 3 appeared to be the most efficient dopant as it introduced the highest concentration of yttria (1–2.7 mol%) with only 6.4–5.6 at.% carbon. However, at 700 and 800 °C, Y (acac) 3 introduced twice as much yttria (8–15 mol%) as Y (tmhd) 3 with almost the same amount of carbon (5.4–3 at.%). Conversely, Y (acacF6)3 was the least efficient as it maintained a low concentration of yttria of around 0.7–1.8 mol% with 3.6–8.2 at.% carbon for all the deposition temperatures. Among these precursors, only Y (acac) 3 surpassed 8 mol% yttria and achieved a fully stabilized cubic phase at 800 °C, with the remaining samples stabilizing only the tetragonal phase. The tetragonal phase was stabilized due to the formation of crystallites of around 10 nm. The observed difference in the efficiency of the three precursors was correlated to important differences in their decomposition behavior as observed by mass spectrometry and thermogravimetry/differential scanning calorimetry.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Comparative study of the counterflow forced ignition of the butanol isomers at atmospheric and elevated pressures

In support of the development of robust combustion models, the present study describes experimental and computational results on the non-premixed counterflow ignition of all four butanol isomers against heated air for pressures of 1–4 atm, pressure-weighted strain rates of 200–400 s -1 , and fuel molar fractions in nitrogen-diluted mixtures of 0.05–0.25. Comparison of the parametric effects of varied pressure, strain rate, and fuel loading among the isomers facilitates a comprehensive evaluation of the effect of varied structural isomerism on transport-affected ignition. The experimental findings are simulated using isomer-specific skeletal mechanisms developed from two comprehensive butanol models available in the literature, and are used to validate and assess the performance of these models. Comparison of the experimental and computational results reveal that while both models largely capture the trends in ignition temperature as functions of pressure-weighted strain rate, fuel loading, and pressure, for all isomers both models over-predict the experimental data to an appreciable extent. In addition, neither model captures the experimentally-observed ignition temperature rankings, with both models predicting a large spread among n-/iso-/sec-butanol which does not appear in the experimental results. Sensitivity and path analyses reveal that the butene isomers play a significant role in determining the ignition temperatures of the butanol isomers in both models, with the relative branching ratios likely accounting for the ignition temperature rankings observed using each model. It is observed that the reactivity of the butene isomers varies appreciably between the two butanol models, which may account for some of the variability in predictions between the two models. Moreover, effects of transport properties and their uncertainties on ignition temperature predictions are discussed.

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

Comparative study of air-conditioning energy use of four office buildings in China and USA

Energy use in buildings has great variability. In order to design and operate low energy buildings as well as to establish building energy codes and standards and effective energy policy, it is crucial to understand and quantify key factors influencing building energy performance. Here, this study investigates air-conditioning (AC) energy use of four office buildings in four locations: Beijing, Taiwan, Hong Kong, and Berkeley. Building simulation was employed to quantify the influences of key factors, including climate, building envelope and occupant behavior. Through simulation of various combinations of the three influencing elements, it is found that climate can lead to AC cooling consumption differences by almost two times, while occupant behavior resulted in the greatest differences (of up to three times) in AC cooling consumption. The influence of occupant behavior on AC energy consumption is not homogeneous. Under similar climates, when the occupant behavior in the building differed, the optimized building envelope design also differed. In conclusion, the optimal building envelope should be determined according to the climate as well as the occupants who use the building.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Highly-defective nanocrystals of ZnS formed via dissimilatory bacterial sulfate reduction: A comparative study with their abiogenic analogues

The physicochemical properties of a (nano)mineral are strongly affected by its formation processes, and thus, may indicate the (nano)mineral’s formation environment and mechanism. This correlation, although relevant to a myriad of geological, environmental, and material-science processes, has not yet been fully appreciated and systematically explored. In this study, using the Zn–S system, we demonstrate that biological and abiotic processes at similar experimental conditions can produce distinctive particle size, morphology, and crystal structure in the formed ZnS. Specifically, bacterial sulfate reduction led to the formation of highly-defective nanocrystals of mixed sphalerite and wurtzite in a range of ~4–12 nm. By comparison, the abiotic procedures of titration- or diffusion-controlled precipitation resulted in the formation of polycrystalline aggregates that contained randomly-oriented, ultrafine crystals below ~2–3 nm. The poor crystallinity in the abiogenic samples, regardless of the sulfide addition rates, reveals an overall nucleation-dominated, crystal growth-restricted pathway for the formation of ZnS from low-temperature aqueous solutions. The difficulty in the ZnS crystallization likely stems from the intrinsic surface instability of the ZnS growth units (i.e., in the form of nanoclusters) resulting from the dipole–dipole interactions of the unit with surrounding water molecules. In the biogenic samples, the ZnS crystallinity was significantly improved, indicating that the presence of bacterial metabolites somehow promoted the crystallization process. With evidence for the enlarged {1 1 1} planes in the biogenic nanocrystals, we attribute this enhancement mainly to the selective interaction of the bacterial metabolites with polar faces of the ZnS growth units, which might have effectively screened the dipole moments in the growth units and enabled their crystallographic assembly. By revealing the intrinsic difficulty and specific pathways for the ZnS crystallization, we also present viable explanations for the exclusive occurrence of structural defects in {1 1 1} planes of the biogenic nanocrystals. The findings of our study provide insight into the origin and fate of metal sulfide nanoparticles in the environment, and have implications for biomineralization, bioremediation of metal-contaminated sites, and bacterial production of functional nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗