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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Direct band gap group IV semiconductors and methods of preparing the same

A semiconductor film includes a two-dimensional (2D) material layer having a hexagonal in-plane lattice structure, and a substantially planar Group IV semiconductor layer having a direct band gap on the 2D material layer. A method of fabricating a semiconductor material includes growing a Group IV semiconductor material on a two-dimensional material having a hexagonal in-plane lattice structure. This growth process results in the Group IV semiconductor material having a direct band gap. The semiconductor films may be used in any optoelectronic device, including flexible devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Regioselective, Asymmetric Formal Hydroamination of Unactivated Internal Alkenes

Abstract We report the regioselective and enantioselective formal hydroamination of unsymmetrical internal alkenes catalyzed by a copper catalyst ligated by DTBM‐SEGPHOS. The regioselectivity of the reaction is controlled by the electronic effects of ether, ester, and sulfonamide groups in the homoallylic position. The observed selectivity underscores the influence of inductive effects of remote substituents on the selectivity of catalytic processes occurring at hydrocarbyl groups, and the method provides direct access to various 1,3‐aminoalcohol derivatives with high enantioselectivity.

Xi, Yumeng↗
DOE OSTI2011

Two-point functions of quenched lattice QCD in Numerical Stochastic Perturbation Theory

We summarize the higher-loop perturbative computation of the ghost and gluon propagators in SU(3) Lattice Gauge Theory. Our final aim is to compare with results from lattice simulations in order to expose the genuinely non-perturbative content of the latter. By means of Numerical Stochastic Perturbation Theory we compute the ghost and gluon propagators in Landau gauge up to three and four loops. We present results in the infinite volume and a{yields}0 limits, based on a general fitting strategy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Quantum chemical analysis of mechanisms of phenylacetylene and styrene hydrogenation to ethylbenzene on the Pd{111} surface

The mechanisms of the hydrogenation of phenylacetylene and styrene to ethylbenzene on the Pd{111} surface, which are secondary reactions of the selective hydrogenation of phenylacetylene, were studied by the DFT-PBE method. The position of the Ph group of the styrene molecule with respect to the Pd surface is shown to exert a noticeable effect on the mechanism of the process. If the Ph group is adsorbed on the Pd surface, then the addition of the first H atom to the terminal C atom of the styrene molecule is most probable. If Ph does not contact the surface, then the most substituted C atom of the styrene molecule is first hydrogenated. On the whole, the interaction of the Ph group with the Pd{111} surface results in stable adsorption structures, the hydrogenation of which on the Pd{111} surface is strongly hindered. The Gibbs activation energy (ΔG{sup ≠}{sub 298}) is 22.9 and 27.1 kcal mol{sup –1} in the most probable reaction routes of styrene hydrogenation to ethylbenzene and direct hydrogenation of phenylacetylene to ethylbenzene, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Proto-neutron star convection and the neutrino-driven wind: implications for the r-process

The neutrino-driven wind from proto-neutron stars is a proposed site for r-process nucleosynthesis, although most previous work has found that a wind heated only by neutrinos cannot produce the third r-process peak. However, several groups have noted that introducing a secondary heating source within the wind can change the hydrodynamic conditions sufficiently for a strong r-process to proceed. One possible secondary heating source is gravito-acoustic waves, generated by convection inside the proto-neutron star. As these waves propagate into the wind, they can both accelerate the wind and shock and deposit energy into the wind. Additionally, the acceleration of the wind by these waves can reduce the total number of neutrino captures and thereby reduce the final electron fraction of the wind. In neutron rich conditions, all of these effects can make conditions more favourable for r-process nucleosynthesis. Here, we present a systematic investigation of the impact of these convection-generated gravito-acoustic waves within the wind on potential nucleosynthesis. We find that wave effects in the wind can generate conditions favourable for a strong r-process, even when the energy flux in the waves is a factor of 10 –4 smaller than the total neutrino energy flux and the wind is marginally neutron rich. Nevertheless, this depends strongly on the radius at which the waves become non-linear and form shocks. We also find that both entropy production after shock formation and the acceleration of the wind due to stresses produced by the waves prior to shock formation impact the structure and nucleosynthesis of these winds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Enzyme-Assisted Extraction and Pb{sup 2+} Biosorption of Polysaccharide from Cordyceps militaris

The enzyme assisted extraction conditions of polysaccharide from Cordyceps militaris mycelia were firstly investigated by kinetics analysis and the optimal operating was found to be: extraction temperature 40 °C; solid-solvent ratio 1:20; extraction pH 4.0; cellulase concentration 2.0%. The polysaccharide extraction yield was 5.99% under these optimized conditions. Furthermore, a fundamental investigation of the biosorption of Pb{sup 2+} from aqueous solution by the C. militaris polysaccharide was performed under batch conditions. The suitable pH (5.0), polysaccharide concentration (0.20 g L{sup −1}), initial Pb{sup 2+} concentration (300 mg L{sup −1}) and contact time (40 min) were outlined to enhance Pb{sup 2+} biosorption from aqueous medium. The Langmuir isotherm model and pseudo first order kinetic model fitted well to the data of Pb{sup 2+} biosorption, suggesting the biosorption of Pb{sup 2+} onto C. militaris polysaccharide was monolayer biosorption and physical adsorption might be the rate-limiting step that controlled the adsorption process. FTIR analysis showed that the main functional groups of C. militaris polysaccharide involved in adsorption process were carbonyl, carboxyl, and hydroxyl groups.

36 MATERIALS SCIENCE↗
DOE OSTI2012

GAS RESERVOIRS AND STAR FORMATION IN A FORMING GALAXY CLUSTER AT zbsime0.2

We present first results from the Blind Ultra-Deep H I Environmental Survey of the Westerbork Synthesis Radio Telescope. Our survey is the first direct imaging study of neutral atomic hydrogen gas in galaxies at a redshift where evolutionary processes begin to show. In this Letter we investigate star formation, H I content, and galaxy morphology, as a function of environment in Abell 2192 (at z = 0.1876). Using a three-dimensional visualization technique, we find that Abell 2192 is a cluster in the process of forming, with significant substructure in it. We distinguish four structures that are separated in redshift and/or space. The richest structure is the baby cluster itself, with a core of elliptical galaxies that coincides with (weak) X-ray emission, almost no H I detections, and suppressed star formation. Surrounding the cluster, we find a compact group where galaxies pre-process before falling into the cluster, and a scattered population of 'field-like' galaxies showing more star formation and H I detections. This cluster proves to be an excellent laboratory to understand the fate of the H I gas in the framework of galaxy evolution. We clearly see that the H I gas and the star formation correlate with morphology and environment at z {approx} 0.2. In particular, the fraction of H I detections is significantly affected by the environment. The effect starts to kick in in low-mass groups that pre-process the galaxies before they enter the cluster. Our results suggest that by the time the group galaxies fall into the cluster, they are already devoid of H I.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Theoretical Investigation of the Enzymatic Phosphoryl Transfer of β-phosphoglucomutase: Revisiting Both Steps of the Catalytic Cycle

Enzyme catalyzed phosphate transfer is a part of almost all metabolic processes. Such reactions are of central importance for the energy balance in all organisms and play important roles in cellular control at all levels. Mutases transfer a phosphoryl group while nucleases cleave the phosphodiester linkages between two nucleotides. The subject of our present study is the Lactococcus lactis β-phosphoglucomutase (β-PGM), which effectively catalyzes the interconversion of β-D-glucose-1-phosphate (β-G1P) to β- D-glucose-6-phosphate (β-G6P) and vice versa via stabile intermediate β-D-glucose-1,6-(bis)phosphate (β-G1,6diP) in the presence of Mg2+. In this paper we revisited the reaction mechanism of the phosphoryl transfer starting from the bisphosphate β-G1,6diP in both directions (toward β-G1P and β-G6P) combining docking techniques and QM/MM theoretical method at the DFT/PBE0 level of theory. In addition we performed NEB (nudged elastic band) and free energy calculations to optimize the path and to identify the transition states and the energies involved in the catalytic cycle. Our calculations reveal that both steps proceed via dissociative pentacoordinated phosphorane, which is not a stabile intermediate but rather a transition state. In addition to the Mg2+ ion, Ser114 and Lys145 also play important roles in stabilizing the large negative charge on the phosphate through strong coordination with the phosphate oxygens and guiding the phosphate group throughout the catalytic process. The calculated energy barrier of the reaction for the β-G1P to β-G1,6diP step is only slightly higher than for the β-G1,6diP to β-G6P step (16.10 kcal mol-1 versus 15.10 kcal mol-1) and is in excellent agreement with experimental findings (14.65 kcal mol-1).

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Balanced stochastic versus deterministic assembly processes benefit diverse yet uneven ecosystem functions in representative agroecosystems

Ecological assembly processes, by influencing community composition, determine ecosystem functions of microbiomes. However, debate remains on how stochastic versus deterministic assembly processes influence ecosystem functions such as carbon and nutrient cycling. Towards a better understanding, we investigated three types of agroecosystems (the upland, paddy, and flooded) that represent a gradient of stochastic versus deterministic assembly processes. Carbon and nutrient cycling multifunctionality, characterized by nine enzymes associated with soil carbon, nitrogen, phosphorous and sulfur cycling, was evaluated and then associated with microbial assembly processes and cooccurrence patterns of vital ecological groups. Our results suggest that strong deterministic processes favour microorganisms with convergent functions (as in the upland agroecosystem), while stochasticity-dominated processes lead to divergent functions (as in the flooded agroecosystem). To benefit agroecosystems services, we speculate that it is critical for a system to maintain balance between its stochastic and deterministic assembly processes (as in the paddy agroecosystem). By doing so, the system can preserve a diverse array of functional traits and also allow for particular traits to flourish. To further confirm this speculation, it is necessary to develop a systematic knowledge beyond merely characterizing general patterns towards the associations among community assembly, composition, and ecosystem functions.

Liu, Wenjing↗
DOE OSTI2011

Synthesis of large surface area nano-sized BiVO{sub 4} by an EDTA-modified hydrothermal process and its enhanced visible photocatalytic activity

In this work, monoclinic scheelite-type BiVO{sub 4} nanoparticle with large surface area has been successfully synthesized, using Bi(NO{sub 3}){sub 3} and NH{sub 4}VO{sub 3} as raw materials, through a hydrothermal process in the presence of ethylene diamine tetraacetic acid (EDTA). It is demonstrated that the nanoparticle size of as-prepared BiVO{sub 4} becomes small by decreasing hydrothermal temperature, shortening hydrothermal reaction time and increasing EDTA amount used. The resulting BiVO{sub 4} nanoparticle with large surface area exhibits a good photocatalytic performance for degrading phenol solution as a model organic pollutant under visible illumination. The key of this method is the chelating role of EDTA group in the synthetic process that it can greatly control the concentration of Bi{sup 3+}, leading to the growth inhibition of BiVO{sub 4} crystallite. The work provides a route for the synthesis of Bi-containing nano-sized composite oxides with large surface area. - Graphical abstract: High visible active nano-sized BiVO{sub 4} photocatalyst with large surface area is successfully synthesized, which is attributed to the chelating role of EDTA group inhibiting the growth of BiVO{sub 4} crystallites. Highlights: > Monoclinic scheelite-type BiVO{sub 4} nanoparticle with large surface area has been synthesized by a hydrothermal process. > Key of this method is the chelating role of EDTA group inhibiting the growth of BiVO{sub 4} crystallites. > Resulting nano-sized BiVO{sub 4} exhibits a good photocatalytic activity for degrading phenol under visible illumination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

In Situ 29 Si solid-state NMR study of grafting of organoalkoxysilanes to mesoporous silica nanoparticles

We report that since the catalytic activity and the stability of silica-bound organometallic complexes are affected by their interactions with hydroxyl groups on the surface, isolated hydroxyls are often created prior to the introduction of catalytic species. Here, we investigate a method to remove the indigenous hydroxyls and create new isolated hydroxyls by grafting organo-trimethoxysilane (R-TMS) to generate a silicon T 2 site, (≡SiO-) 2 SiR(-OH). We used in situ 29 Si solid-state NMR experiments to monitor the evolution of T n sites, (≡SiO - ) n SiR(-OH) 3-n (n = 1, 2, 3). The study indicates that i) the grafting proceeds in a consecutive manner as T 1 → T 2 → T 3 , and ii) the kinetics depend on the type of functional groups in the silane. However, the rates of T 1 formation and T 2 → T 3 conversion are also controlled to a significant extent by the entropy loss associated to the initial silane binding and the spatial arrangement of surface hydroxyls, respectively. The grafting of R-TMS with a basic functional group leads to a lower concentration of T 1 sites. The nucleophilicity of the functional group facilitates the grafting process by lowering the enthalpy barrier, while the T 1 formation rate is more influenced by the entropy barrier than the T 1 → T 2 conversion rate. Thus, the basic functional group promotes the T 1 → T 2 conversion more than the T 1 formation, resulting in a lower concentration of T 1 sites.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The functionalization and characterization of multi-walled carbon nanotubes (MWCNTs)

Functionalization is the process of introducing chemical functional groups on the surface of the material. In this study, a multi-walled carbon nanotube (MWCNTs) was functionalized by oxidation treatment using concentrated nitric acid. The functionalized and pristine MWCNTs were analyzed by using Fourier Transform Infrared Spectroscopy (FT-IR) and X-Ray Diffraction (XRD). The XRD patterns exhibit the graphitic properties for all samples. Besides, the XRD results also demonstrate that the percent of crystallinity of MWCNTs increases as the duration of acid treatment increases. The percent of crystallinity increases from 66% to 80% when the pristine MWCNT treated for 12 hours with additional 12 hours reflux process with nitric acid. The IR spectrum for the 12 hours-treated MWCNTs shows the formation of carboxyl functional group. Additional 12 hours reflux process with nitric acid on the 12 hours-treated MWCNTs have shown the loss of existing carboxyl group and only hydroxyl group formed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

[LCA UP] Biomass Pelletization (2022)

This unit process quantifies the energy requirements that are expected to result from woody biomass or torrefied woody biomass pelletization.

Group - Basic Process↗
DOE OSTI2018

Design principles for photonic crystals based on plasmonic nanoparticle superlattices

Significance In this article, we derive a set of design principles for making photonic crystals with desired photonic stopband properties by taking advantage of spacer group, a design parameter enabled by recent advances in bottom-up assembly processes. The concept of spacer groups is experimentally realized through DNA-programmable assembly of Au nanoparticles, showing that highly reflective structures can be generated with cubic lattices and flexible spacer groups that can enable lighter and more compact 3D photonic crystals with precisely designed and even reconfigurable photonic properties. It also allows one to explore the combined effects of both photonic bandgap and the plasmonic properties of NPs, which may prove useful in fields spanning plasmonic cavity structures, optical nanocircuits, subwavelength imaging, and low-loss metamaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Inference of Causal Networks from Time-Varying Transcriptome Data via Sparse Coding

Temporal analysis of genome-wide data can provide insights into the underlying mechanism of the biological processes in two ways. First, grouping the temporal data provides a richer, more robust representation of the underlying processes that are co-regulated. The net result is a significant dimensional reduction of the genome-wide array data into a smaller set of vocabularies for bioinformatics analysis. Second, the computed set of time-course vocabularies can be interrogated for a potential causal network that can shed light on the underlying interactions. The method is coupled with an experiment for investigating responses to high doses of ionizing radiation with and without a small priming dose. From a computational perspective, inference of a causal network can rapidly become computationally intractable with the increasing number of variables. Additionally, from a bioinformatics perspective, larger networks always hinder interpretation. Therefore, our method focuses on inferring the simplest network that is computationally tractable and interpretable. The method first reduces the number of temporal variables through consensus clustering to reveal a small set of temporal templates. It then enforces simplicity in the network configuration through the sparsity constraint, which is further regularized by requiring continuity between consecutive time points. We present intermediate results for each computational step, and apply our method to a time-course transcriptome dataset for a cell line receiving a challenge dose of ionizing radiation with and without a prior priming dose. Our analyses indicate that (i) the priming dose increases the diversity of the computed templates (e.g., diversity of transcriptome signatures); thus, increasing the network complexity; (ii) as a result of the priming dose, there are a number of unique templates with delayed and oscillatory profiles; and (iii) radiation-induced stress responses are enriched through pathway and subnetwork studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Production and Testing of the VITAMIN-B7 Fine-Group and BUGLE-B7 Broad-Group Coupled Neutron/Gamma Cross-Section Libraries Derived from ENDF/B-VII.0 Nuclear Data

New coupled neutron-gamma cross-section libraries have been developed for use in light water reactor (LWR) shielding applications, including pressure vessel dosimetry calculations. The libraries, which were generated using Evaluated Nuclear Data File/B Version VII Release 0 (ENDF/B-VII.0), use the same fine-group and broad-group energy structures as the VITAMIN-B6 and BUGLE-96 libraries. The processing methodology used to generate both libraries is based on the methods used to develop VITAMIN-B6 and BUGLE-96 and is consistent with ANSI/ANS 6.1.2. The ENDF data were first processed into the fine-group pseudo-problem-independent VITAMIN-B7 library and then collapsed into the broad-group BUGLE-B7 library. The VITAMIN-B7 library contains data for 391 nuclides. This represents a significant increase compared to the VITAMIN-B6 library, which contained data for 120 nuclides. The BUGLE-B7 library contains data for the same nuclides as BUGLE-96, and maintains the same numeric IDs for those nuclides. The broad-group data includes nuclides which are infinitely dilute and group collapsed using a concrete weighting spectrum, as well as nuclides which are self-shielded and group collapsed using weighting spectra representative of important regions of LWRs. The verification and validation of the new libraries includes a set of critical benchmark experiments, a set of regression tests that are used to evaluate multigroup crosssection libraries in the SCALE code system, and three pressure vessel dosimetry benchmarks. Results of these tests confirm that the new libraries are appropriate for use in LWR shielding analyses and meet the requirements of Regulatory Guide 1.190.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗