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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Small Changes With Big Consequences: Swapping Two Atoms In Side Chains Changes Phenylene‐Ethynylene Packing And Fluorescence

Abstract Engineering the properties of conjugated materials in the solid state is an unsolved, ongoing challenge important to fundamental understanding of how non‐covalent interactions dictate packing and key properties, as well as the development of technologies based in organic optoelectronics. The most common design paradigm of such materials divide them into a “main chain” with extended conjugation, the chemical structure of which determines optoelectronic properties, and “side chains” not conjugated to the backbone, which provide solubility when they are long alkyl chains. This paper describes comparisons between phenylene‐ethynylene molecules in which slight changes to the structure of “side chains”—swapping hydrogen and fluorine atomic position on an aromatic ring—results in unexpectedly large changes in the solid‐state optical properties. In a pair of anisyl‐terminated three‐ring phenylene‐ethynylenes, switching the side chain arenes of benzyl esters from 2,4,6‐trifluoro to 2,3,6‐trifluoro results in a shift in fluorescence emission spectra of over 100 nm, as well as the opposite direction of force‐induced shifting of emission. Through a combination X‐ray crystal structures, electronic structure calculations, and comparisons with other derivatives, we describe how the 2,4,6‐trifluorinated side chains yield cofacial fluoroarene‐arene stacking interactions that twist the PE backbone out of conjugation, while the 2,3,6‐trifluoro side chains do not stack, instead yielding more coplanar PE backbones that form intermolecular aggregates. Overall, this work demonstrates how slight modifications to parts of conjugated materials normally considered ancillary to optoelectronic properties can determine their solid‐state properties, epitomizing the challenge of rational design but at the same time offering opportunities for materials discovery and improved understanding of non‐covalent interactions.

Sharber, Seth A.↗
DOE OSTI2014

Control of Thickness and Chemical Properties of Atomic Layer Deposition Overcoats for Stabilizing Cu/γ-Al 2 O 3 Catalysts

Whereas sintering and leaching of copper nanoparticles during liquid-phase catalytic processing can be prevented by using atomic layer deposition (ALD) to overcoat the nanoparticles with AlOx, this acidic overcoat leads to reversible deactivation of the catalyst by resinification and blocking of the pores within the overcoat during hydrogenation of furfural. We demonstrate that decreasing the overcoat thickness from 45 to 5 ALD cycles is an effective method to increase the rate per gram of catalyst and to decrease the rate of deactivation for catalysts pretreated at 673 K, and a fully regenerable copper catalyst can be produced with only five ALD cycles of AlOx. Moreover, although an overcoat of MgOx does not lead to stabilization of copper nanoparticles against sintering and leaching during liquid-phase hydrogenation reactions, the AlOx overcoat can be chemically modified to decrease acidity and deactivation through the addition of MgOx, while maintaining stability of the copper nanoparticles.

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

An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems

Fe-Ni-Cr stainless-steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless-steels, however, have been limited by the lack of high-fidelity interatomic potentials. Here in this paper, using density functional theory as a guide, we have developed a new Fe-Ni-Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless-steel alloys at high temperatures, accurately reproduces the stacking fault energy—known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross-slip)—of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short-range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless-steels which have vast implementation in the scientific and industrial communities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unusually large 254 Atoms Counter‐Ion for 5 Atoms [Ge 5 ] 2– Cluster

Abstract . With the attempt to synthesize Nb‐enclosed germanium Zintl cluster ion in ethylenediamine ( en ) / toluene solution, the reaction of K 4 Ge 9 /Na 4 Ge 9 with Nb( mes ) 2 ( mes = mesitylene) gives unexpected 18‐crown‐6 cleavage product of [K 14 Na 2 (NbO 2 ) 2 (C 8 H 16 O 5 ) 8 ](Ge 5 ) ( en ) · solv in the form of very air‐sensitive, light‐brown, plate‐like crystals. This unique compound crystallizes in monoclinic Pn (No. 7) space group, the cleavage of crown linked the 14 potassium, 2 sodium, and 2 niobium atoms into the bulky 2+ charged cation, which balances the [Ge 5 ] 2– anion. This compound represents the rare example of heteronuclear metal alkoxide / Zintl ion hybrid.

Zavalij, Peter Y.↗
DOE OSTI2019

Accurate and Sensitive Analytical Strategy for the Determination of Antimony: Hydrogen Assisted T-Shaped Slotted Quartz Tube-Atom Trap-Flame Atomic Absorption Spectrometry

Antimony is known to have some adverse health effects on human health. Flame atomic absorption spectrometry (FAAS) is a widely used instrumental for the determination of antimony and other metals. However, it lacks the sensitivity to determine these metals at trace levels. This study was aimed at overcoming this setback by using hydrogen assisted T-shaped slotted quartz tube technique to preconcentrate and determine antimony by FAAS. All the system parameters were optimized to enhance the detection power of the system. Under the optimum experimental conditions, the limits of detection and quantification were found to be 0.75 and 2.49 µg L{sup −1}, respectively with R{sup 2} value of 0.9999. Accuracy of the developed method was validated by experimental results agreeing to the certified value of a standard reference material. Recovery studies were also carried out to determine the method’s applicability to tap and mineral water samples, and the results obtained were appreciable.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Atomic-scale modeling of particle size effects for the oxygen reduction reaction on Pt.

We estimate the activity of the oxygen reduction reaction on platinum nanoparticles of sizes of practical importance. The proposed model explicitly accounts for surface irregularities and their effect on the activity of neighboring sites. The model reproduces the experimentally observed trends in both the specific and mass activities for particle sizes in the range between 2 and 30 nm. The mass activity is calculated to be maximized for particles of a diameter between 2 and 4 nm. Our study demonstrates how an atomic-scale description of the surface microstructure is a key component in understanding particle size effects on the activity of catalytic nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Enhanced Dry Reforming of Methane on Ni and Ni-Pt Catalysts Synthesized by Atomic Layer Deposition

Atomic layer deposition (ALD) was used to deposit Ni and Pt on alumina supports to form monometallic and bimetallic catalysts with initial particle sizes of 1–2.4 nm. The ALD catalysts were more active (per mass of metal) than catalysts prepared by incipient wetness (IW) for dry reforming of methane (DRM), and they did not form carbon whiskers during reaction due to their sufficiently small size. Catalysts modified by Pt ALD had higher rates of reaction per mass of metal and inhibited coking, whereas NiPt catalysts synthesized by IW still formed carbon whiskers. Temperature-programmed reduction of Ni catalysts modified by Pt ALD indicated the presence of bimetallic interaction. Density functional theory calculations suggested that under reaction conditions, the NiPt surfaces form Ni-terminated surfaces that are associated with higher DRM rates (due to their C and O adsorption energies, as well as the CO formation and CH4 dissociation energies).

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Iron phosphate glasses: Bulk properties and atomic scale structure

Bulk properties such as glass transition temperature, density and thermal expansion of iron phosphate glass compositions, with replacement of Cs by Ba, are investigated as a surrogate for the transmutation of 137Cs to 137Ba, relevant to the immobilisation of Cs in glass. These studies are required to establish the appropriate incorporation rate of 137Cs in iron phosphate glass. Density and glass transition temperature increases with the addition of BaO indicating the shrinkage and reticulation of the iron phosphate glass network. The average thermal expansion coefficient reduces from 19.8 × 10-6 K-1 to 13.4 × 10-6 K-1, when 25 wt. % of Cs2O was replaced by 25 wt. % of BaO in caesium loaded iron phosphate glass. In addition to the above bulk properties, the role of Ba as a network modifier in the structure of iron phosphate glass is examined using various spectroscopic techniques. The FeII content and average coordination number of iron in the glass network was estimated using Mössbauer spectroscopy. The FeII content in the un-doped iron phosphate glass and barium doped iron phosphate glasses was 20, 21 and 22 ± 1% respectively and the average Fe coordination varied from 5.3 ± 0.2 to 5.7 ± 0.2 with increasing Ba content. The atomic scale structure was further probed by Fe K-edge X-ray absorption spectroscopy. The average coordination number provided by extended X-ray absorption fine structure spectroscopy and X-ray absorption near edge structure was in good agreement with that given by the Mössbauer data.

36 MATERIALS SCIENCE↗