Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Np”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NpF6 by Materials Project

NpF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hexafluoroneptunium molecules. Np6+ is bonded in an octahedral geometry to six F1- atoms. All Np–F bond lengths are 2.01 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Np6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2SO9 by Materials Project

Np2SO9 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Np2SO9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Np6+ sites. In the first Np6+ site, Np6+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.83–2.42 Å. In the second Np6+ site, Np6+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Np–O bond distances ranging from 1.84–2.46 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Np6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Np6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNp(HO2)3 by Materials Project

BaNp(HO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.19 Å. There are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.90–2.41 Å. In the second Np7+ site, Np7+ is bonded to six O2- atoms to form corner-sharing NpO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Np7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2SO2 by Materials Project

Np2SO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Np3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Np–S bond lengths are 2.76 Å. There are three shorter (2.25 Å) and one longer (2.30 Å) Np–O bond lengths. S2- is bonded to six equivalent Np3+ atoms to form distorted SNp6 octahedra that share corners with twelve equivalent ONp4 tetrahedra, edges with six equivalent SNp6 octahedra, and edges with six equivalent ONp4 tetrahedra. O2- is bonded to four equivalent Np3+ atoms to form ONp4 tetrahedra that share corners with six equivalent SNp6 octahedra, corners with six equivalent ONp4 tetrahedra, edges with three equivalent SNp6 octahedra, and edges with three equivalent ONp4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Conversion of Classical Light Emission from a Nanoparticle‐Strained WSe 2 Monolayer into Quantum Light Emission via Electron Beam Irradiation

Abstract Solid‐state single photon emitters (SPEs) within atomically thin transition metal dichalcogenides (TMDs) have recently attracted interest as scalable quantum light sources for quantum photonic technologies. Among TMDs, WSe 2 monolayers (MLs) are promising for the deterministic fabrication and engineering of SPEs using local strain fields. The ability to reliably produce isolatable SPEs in WSe 2 is currently impeded by the presence of numerous spectrally overlapping states that occur at strained locations. Here nanoparticle (NP) arrays with precisely defined positions and sizes are employed to deterministically create strain fields in WSe 2 MLs, thus enabling the systematic investigation and control of SPE formation. Using this platform, electron beam irradiation at NP‐strained locations transforms spectrally overlapped sub‐bandgap emission states into isolatable, anti‐bunched quantum emitters. The dependence of the emission spectra of WSe 2 MLs as a function of strain magnitude and exposure time to electron beam irradiation is quantified and provides insight into the mechanism for SPE production. Excitons selectively funnel through strongly coupled sub‐bandgap states introduced by electron beam irradiation, which suppresses spectrally overlapping emission pathways and leads to measurable anti‐bunched behavior. The findings provide a strategy to generate isolatable SPEs in 2D materials with a well‐defined energy range.

2D material↗
DOE OSTI2024

Multilaminate Energy Storage Films from Entropy‐Driven Self‐Assembled Supramolecular Nanocomposites

Abstract Composite materials comprising polymers and inorganic nanoparticles (NPs) are promising for energy storage applications, though challenges in controlling NP dispersion often result in performance bottlenecks. Realizing nanocomposites with controlled NP locations and distributions within polymer microdomains is highly desirable for improving energy storage capabilities but is a persistent challenge, impeding the in‐depth understanding of the structure–performance relationship. In this study, a facile entropy‐driven self‐assembly approach is employed to fabricate block copolymer‐based supramolecular nanocomposite films with highly ordered lamellar structures, which are then used in electrostatic film capacitors. The oriented interfacial barriers and well‐distributed inorganic NPs within the self‐assembled multilaminate nanocomposites effectively suppress leakage current and mitigate the risk of breakdown, showing superior dielectric strength compared to their disordered counterparts. Consequently, the lamellar nanocomposite films with optimized composition exhibit high energy efficiency (>90% at 650 MV m −1 ), along with remarkable energy density and power density. Moreover, finite element simulations and statistical modeling have provided theoretical insights into the impact of the lamellar structure on electrical conduction, electric field distribution, and electrical tree propagation. This work marks a significant advancement in the design of organic–inorganic hybrids for energy storage, establishing a well‐defined correlation between microstructure and performance.

Li, He↗
DOE OSTI2026

Directing Assembly of Mesoscale Multi‐Shell Morphologies of DNA Origami Crystals

Nature builds hierarchically ordered materials, such as seashells, wood, and bones, through spatially and temporally regulated growth. Mimicking such a level of control in synthetic systems remains challenging, particularly in achieving multiscale organizations with prescribed nanoscale arrangements and desired material morphologies. In this study, we introduce a DNA-based self-assembly strategy for constructing diverse multi-shell mesoscale morphologies from nanoscale lattices, enabling prescribed structural, and compositional 3D material patterns. Using DNA origami frames as modular monomers, we direct anisotropic epitaxial growth through addressable DNA frame binding motifs and encapsulate nanoparticles (NPs) in desired 3D patterns. Sequential monomer addition under thermodynamically favorable conditions enables shell growth through heterogeneous nucleation while minimizing unwanted homogeneous nucleation. Here, we demonstrate that DNA-encoded addressability enables epitaxial shell growth along specific lattice directions, yielding crystals with multilayered mesoscale organization, including tube-like (sushi roll) and plate-like (macaron) morphologies. Shell-specific NP configurations and compositions are achieved through addressable and differentiated placement of NPs within each shell, as validated by small-angle x-ray scattering and cross-sectional scanning transmission electron microscopy. We further demonstrate addressable NP release and reveal that shells modulate release kinetics. Together, these findings establish a platform for fabricating DNA origami crystals with programmable mesoscale morphologies, nanoscale structure, composition, and transport properties.

3D patterning↗
DOE OSTI2022

Characterizing the Geometry and Quantifying the Impact of Nanoscopic Electrocatalyst/Semiconductor Interfaces under Solar Water Splitting Conditions

The materials that are receiving the most attention in photoelectrochemical water splitting are metallic nanoparticle electrocatalysts (np-EC) attached to the surface of a semiconductor (SC) light absorber. In these multicomponent systems, the interface between the semiconductor and electrocatalysts critically affects performance. However, the np-EC/SC interface remains poorly understood as it is complex on atomic scales, dynamic under reaction conditions, and inaccessible to direct experimental probes. This contribution sheds light on how the electrocatalyst/semiconductor interface evolves under reaction conditions by investigating the behavior of nickel electrocatalysts (as nanoparticles and films) deposited on silicon semiconductors. Rigorous electrochemical experiments, interfacial atomistic characterization, and computational modeling are combined to demonstrate critical links between the atomistic features of the interface and the overall performance. It is shown that electrolyte-induced atomistic changes to the interface lead to (1) modulation of the charge carrier fluxes and a dramatic decrease in the electron/hole recombination rates and (2) a change in the barrier height of the interface. Additionally, the critical roles of nonidealities and electrocatalyst coverage due to interfacial geometry are explored. Each of these factors must be considered to optimize the design of metal/semiconductor interfaces which are broadly applicable to photoelectrocatalysis and photovoltaic research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Polymer Zwitterions for Stabilization of CsPbBr 3 Perovskite Nanoparticles and Nanocomposite Films

Abstract Functional polymers with sulfobetaine or phosphorylcholine zwitterions as pendent groups are demonstrated as both ligands and host matrices for CsPbBr 3 perovskite nanoparticles (PNPs). These polymers produce nanocomposite films with excellent NP dispersion, optical transparency, and impressive resistance to NP degradation upon exposure to water. Multidentate interactions of the zwitterion‐containing copolymers with the PNPs induce dispersed or weakly aggregated nanocomposite morphologies, depending on the extent of zwitterionic functionality in the polymer. Incorporating additional functionality into the polymers, such as benzophenone pendent groups, yields lithographically patternable films, while time‐resolved photoluminescence measurements provide insight into the electronic impact of PNPs in zwitterionic polymer matrices.

Kim, Hyunki↗
DOE OSTI2022

The Assembly and Jamming of Nanoparticle Surfactants at Liquid–Liquid Interfaces

Abstract Using the interactions between nanoparticles (NPs) and polymeric ligands to generate nanoparticle surfactants (NPSs) at the liquid–liquid interface, the binding energy of the NP to the interface can be significantly increased, irreversibly binding the NPSs to the interface. By designing a simplified NPS model, where the NP size can be precisely controlled and the characteristic fluorescence of the NPs be used as a direct probe of their spatial distribution, we provide new insights into the attachment mechanism of NPSs at the liquid–liquid interface. We find that the binding energy of NPSs to the interface can be reduced by competitive ligands, resulting in the dissociation and disassembly of NPSs at the interface, and allowing the construction of responsive, reconfigurable all‐liquid systems. Smaller NPSs that are loosely packed (unjammed) and irreversibly bound to the interface can be displaced by larger NPSs, giving rise to a size‐dependent assembly of NPSs at the interface. However, when the smaller size NPSs are densely packed and jam at the interface, the size‐dependent assembly of NPSs at the interface can be completely suppressed.

Wang, Beibei↗
DOE OSTI2023

Rapid Polyolefin Hydrogenolysis by a Single‐Site Organo‐Tantalum Catalyst on a Super‐Acidic Support: Structure and Mechanism

Abstract The novel electrophilic organo‐tantalum catalyst AlS/TaNp x ( 1 ) (Np=neopentyl) is prepared by chemisorption of the alkylidene Np 3 Ta=CH t Bu onto highly Brønsted acidic sulfated alumina (AlS). The proposed catalyst structure is supported by EXAFS, XANES, ICP, DRIFTS, elemental analysis, and SSNMR measurements and is in good agreement with DFT analysis. Catalyst 1 is highly effective for the hydrogenolysis of diverse linear and branched hydrocarbons, ranging from C2 to polyolefins. To the best of our knowledge, 1 exhibits one of the highest polyolefin hydrogenolysis activities (9,800 (CH 2 units) ⋅ mol(Ta) −1 ⋅ h −1 at 200 °C/17 atm H 2 ) reported to date in the peer‐reviewed literature. Unlike the AlS/ZrNp 2 analog, the Ta catalyst is more thermally stable and offers multiple potential C−C bond activation pathways. For hydrogenolysis, AlS/TaNp x is effective for a wide variety of pre‐ and post‐consumer polyolefin plastics and is not significantly deactivated by standard polyolefin additives at typical industrial concentrations.

Lai, Qingheng↗
DOE OSTI2024

A Four‐Coordinate Pr 4+ Imidophosphorane Complex

Abstract The imidophosphorane ligand, [NP t Bu 3 ] − ( t Bu= tert ‐butyl), enables isolation of a pseudo‐tetrahedral, tetravalent praseodymium complex, [Pr 4+ (NP t Bu 3 ) 4 ] ( 1‐Pr ), which is characterized by a suite of physical characterization methods including single‐crystal X‐ray diffraction, electron paramagnetic resonance, and L 3 ‐edge X‐ray near‐edge spectroscopies. Variable‐temperature direct‐current magnetic susceptibility data, supported by multiconfigurational quantum chemical calculations, demonstrate that the electronic structure diverges from the isoelectronic Ce 3+ analogue, driven by increased crystal field. The four‐coordinate environment around Pr 4+ in 1‐Pr , which is unparalleled in reported extended solid systems, provides a unique opportunity to study the interplay between crystal field splitting and spin‐orbit coupling in a molecular tetravalent lanthanide within a pseudo‐tetrahedral coordination geometry.

Boggiano, Andrew C.↗
DOE OSTI2020

Polymer Zwitterions for Stabilization of CsPbBr 3 Perovskite Nanoparticles and Nanocomposite Films

Functional polymers with sulfobetaine or phosphorylcholine zwitterions as pendent groups are demonstrated as both ligands and host matrices for CsPbBr 3 perovskite nanoparticles (PNPs). These polymers produce nanocomposite films with excellent NP dispersion, optical transparency, and impressive resistance to NP degradation upon exposure to water. Multidentate interactions of the zwitterion-containing copolymers with the PNPs induce dispersed or weakly aggregated nanocomposite morphologies, depending on the extent of zwitterionic functionality in the polymer. Incorporating additional functionality into the polymers, such as benzophenone pendent groups, yields lithographically patternable films, while time-resolved photoluminescence measurements provide insight into the electronic impact of PNPs in zwitterionic polymer matrices.

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

The Assembly and Jamming of Nanoparticle Surfactants at Liquid–Liquid Interfaces

Abstract Using the interactions between nanoparticles (NPs) and polymeric ligands to generate nanoparticle surfactants (NPSs) at the liquid–liquid interface, the binding energy of the NP to the interface can be significantly increased, irreversibly binding the NPSs to the interface. By designing a simplified NPS model, where the NP size can be precisely controlled and the characteristic fluorescence of the NPs be used as a direct probe of their spatial distribution, we provide new insights into the attachment mechanism of NPSs at the liquid–liquid interface. We find that the binding energy of NPSs to the interface can be reduced by competitive ligands, resulting in the dissociation and disassembly of NPSs at the interface, and allowing the construction of responsive, reconfigurable all‐liquid systems. Smaller NPSs that are loosely packed (unjammed) and irreversibly bound to the interface can be displaced by larger NPSs, giving rise to a size‐dependent assembly of NPSs at the interface. However, when the smaller size NPSs are densely packed and jam at the interface, the size‐dependent assembly of NPSs at the interface can be completely suppressed.

Wang, Beibei↗
DOE OSTI2023

Rapid Polyolefin Hydrogenolysis by a Single‐Site Organo‐Tantalum Catalyst on a Super‐Acidic Support: Structure and Mechanism

The novel electrophilic organo-tantalum catalyst AlS/TaNp x (1) (Np=neopentyl) is prepared by chemisorption of the alkylidene Np 3 Ta=CH t Bu onto highly Brønsted acidic sulfated alumina (AlS). Here, the proposed catalyst structure is supported by EXAFS, XANES, ICP, DRIFTS, elemental analysis, and SSNMR measurements and is in good agreement with DFT analysis. Catalyst 1 is highly effective for the hydrogenolysis of diverse linear and branched hydrocarbons, ranging from C2 to polyolefins. To the best of our knowledge, 1 exhibits one of the highest polyolefin hydrogenolysis activities (9,800 (CH 2 units) ⋅ mol(Ta) −1 ⋅ h −1 at 200 °C/17 atm H 2 ) reported to date in the peer-reviewed literature. Unlike the AlS/ZrNp 2 analog, the Ta catalyst is more thermally stable and offers multiple potential C−C bond activation pathways. For hydrogenolysis, AlS/TaNp x is effective for a wide variety of pre- and post-consumer polyolefin plastics and is not significantly deactivated by standard polyolefin additives at typical industrial concentrations.

03 NATURAL GAS↗
DOE OSTI2024

A Four‐Coordinate Pr 4+ Imidophosphorane Complex

Abstract The imidophosphorane ligand, [NP t Bu 3 ] − ( t Bu= tert ‐butyl), enables isolation of a pseudo‐tetrahedral, tetravalent praseodymium complex, [Pr 4+ (NP t Bu 3 ) 4 ] ( 1‐Pr ), which is characterized by a suite of physical characterization methods including single‐crystal X‐ray diffraction, electron paramagnetic resonance, and L 3 ‐edge X‐ray near‐edge spectroscopies. Variable‐temperature direct‐current magnetic susceptibility data, supported by multiconfigurational quantum chemical calculations, demonstrate that the electronic structure diverges from the isoelectronic Ce 3+ analogue, driven by increased crystal field. The four‐coordinate environment around Pr 4+ in 1‐Pr , which is unparalleled in reported extended solid systems, provides a unique opportunity to study the interplay between crystal field splitting and spin‐orbit coupling in a molecular tetravalent lanthanide within a pseudo‐tetrahedral coordination geometry.

Boggiano, Andrew C.↗
DOE OSTI2021

Liquid Chromatography Mass Spectrometry study of eutectic bis(2,2-dinitropropyl) acetal/formal

This study is the first attempt to document methodology development undergone using liquid chromatography tandem quadrupole time of flight mass spectrometry (LC-QTOF) to investigate degradation products of eutectic bis(2,2-dinitropropyl) acetal/formal nitroplasticizer (called NP here). Method properties investigated are: desolvation temperature (°C) and spray voltage (V) of the electrospray ionization source, and the development of an acetone system rinse to prevent any residual contamination between sample injections. Details are given on why it is essential to investigate method optimization with changes shown in MS/MS analysis in addition to MS results. Trends in MS/MS analytic results reveal important relationships between baseline and aged materials. In addition to verification of previously proposed fragments, insights offered by this newly developed methodology will also identify new degradation products and shed light on the complexity of NP degradation chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mycosynthesis of Zinc Oxide Nanoparticles Exhibits Fungal Species Dependent Morphological Preference

Filamentous fungi can synthesize a variety of nanoparticles (NPs), a process referred to as mycosynthesis that requires little energy input, do not require the use of harsh chemicals, occurs at near neutral pH, and do not produce toxic byproducts. While NP synthesis involves reactions between metal ions and exudates produced by the fungi, the chemical and biochemical parameters underlying this process remain poorly understood. Here, the role of fungal species and precursor salt on the mycosynthesis of zinc oxide (ZnO) NPs is investigated. This data demonstrates that all five fungal species tested are able to produce ZnO structures that can be morphologically classified into i) well-defined NPs, ii) coalesced/dissolving NPs, and iii) micron-sized square plates. Further, species-dependent preferences for these morphologies are observed, suggesting potential differences in the profile or concentration of the biochemical constituents in their individual exudates. This data also demonstrates that mycosynthesis of ZnO NPs is independent of the anion species, with nitrate, sulfate, and chloride showing no effect on NP production. Finally, these results enhance the understanding of factors controlling the mycosynthesis of ceramic NPs, supporting future studies that can enable control over the physical and chemical properties of NPs formed through this “green” synthesis method.

59 BASIC BIOLOGICAL SCIENCES↗