Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “state”

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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Wave energy resources assessment for the multi-modal sea state of Hawaii

This paper describes development and validation of a 32-year wave hindcast for Hawaii as part of the wave energy resources assessment for the Exclusive Economic Zones of the US and affiliated territories. The nested model system comprises structured WAVEWATCH III models for the entire globe and the Central North Pacific as well as an unstructured SWAN model around the Hawaiian Islands with wind forcing from the Global Forecast System Reanalysis and its regional downscaling. The development effort follows the standards introduced by the International Electrotechnical Commission (IEC). The hindcast dataset was firstly validated with buoy measurements in terms of the six IEC wave energy resources parameters including the omnidirectional wave power ????, significant wave height ????????0, energy period ????????, spectral width ????0, direction of maximum directionally resolved wave power ?????????? ????????, and directionality coefficient ????. The comparison shows good overall agreement but with greater uncertainties for the spectral parameters ????0, ???????????????????? , and ???? formulated for narrow band spectra. The multimodal sea state in Hawaii always includes a mix of short-period wind seas, long-period swells from the North and South Pacific as well as waves with moderate periods from multiple sources. We partition the hindcast spectra based on the respective period ranges and directions and validate the partitioned spectral energy and parameters with measured values for implementation in wave energy resources assessment. The partitioned wave parameters from the hindcast allow separate seasonal descriptions of wind seas, north and south swells, and moderate-period waves for in-depth understanding of the wave climate and resources in Hawaii.

Li, Ning↗
DOE OSTI2021

Bridging the Void: Halogen Bonding and Aromatic Interactions to Program Luminescence and Electronic Properties of π -Conjugated Materials in the Solid State

π-Conjugated materials are promising candidates for emerging organic optoelectronic devices empowered by molecular design. The unsolved challenges of predicting and controlling their packing as solids, central to their properties and performance, currently limits their practical application. As noncovalent interactions drive packing, control over such interactions are critical to bridging from chemical structure to functional properties. In molecular crystals, halogen bonding and interactions of aromatic rings have emerged as versatile tools for noncovalent control with tailored luminescence and electronic properties. Here, we describe how the interplay of these directional and tunable interactions can engineer properties, including stimuli-responsive behavior. Specifically, halogen bonding can provide robust designs for directing 2D molecular assembly, whereas the intentional interactions of aromatic rings can yield metastable, switchable packing modes, as well as programmed stacking between layers of chromophores. Examples, herein, demonstrate clear relationships between assembly by design and resulting solid-state properties, and strategies presented offer guidance for future designs of π-conjugated molecular materials using specific aromatic interactions and halogen bonding.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Regionalized Life-Cycle Water Impacts of Microalgal-Based Biofuels in the United States

While algal biofuels have the potential to reduce the national reliance on fossil fuels, high water consumption associated with algal biomass cultivation represents a major concern potentially compromising the sustainable commercialization of this technology. This study focuses on quantifying the water footprint (WF) and water scarcity footprint (WSF) of renewable diesel derived from algal biomass and provides insights into where algal cultivation is less water-intensive than traditional ethanol and biodiesel feedstocks. Results are generated with an engineering process model developed to predict the life-cycle water consumption, considering green, blue, and gray water, of algae facilities across the United States at a high spatiotemporal resolution. The total WFs for Florida and Arizona are determined to be 13.1 and 17.6 m 3 GJ –1 , respectively. The blue WF in Arizona is shown to be 8.5 times larger than in Florida, while the green WF is 4.5 times smaller, but when combined into a total WF, there is just a 26% difference between the two locations. The analysis reveals that the total life-cycle WFs of algal renewable diesel are smaller than the optimal WFs of corn ethanol and soybean biodiesel. Algal systems benefit from higher growth rates and offer the opportunity to manage wastewater streams, therefore generating smaller green and gray WFs than those of conventional biofuels. Here, the WSF analysis identifies the Gulf Coast as the most suitable region for algal cultivation, with cultivation in the western US shown to exacerbate local water stress levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Examining the Potential for Agricultural Benefits from Pollinator Habitat at Solar Facilities in the United States

Of the many roles insects serve for ecosystem function, plant pollination is possibly the most important service directly linked to human well-being. However, global land uses have contributed to the decline of pollinators and their habitats. In agricultural landscapes that also support renewable energy developments (such as utility-scale solar energy [USSE] facilities), opportunities may exist to conserve insect pollinators and locally restore their ecosystem services through the implementation of vegetation management approaches that aim to provide and maintain pollinator habitat at USSE facilities. As a first step towards understanding the potential agricultural benefits of solar-pollinator habitat, we identified areas of overlap between USSE facilities in the United States and surrounding pollinator-dependent crop types. We identified over 3,500 km2 of agricultural land near existing and planned USSE facilities that may benefit from increased pollination services through the creation of pollinator habitat at the USSE facilities. The following five pollinator-dependent crop types accounted for over 90% of the agriculture near USSE facilities, and these could benefit most from the creation of pollinator habitat at existing and planned USSE facilities: soybeans, alfalfa, cotton, almonds, and citrus. We discuss how our results may be used to understand potential agro-economic implications of solar-pollinator habitat. Our results show that ecosystem service restoration through the creation of pollinator habitat could improve the compatibility of large-scale renewable energy developments in agricultural landscapes.

Agriculture↗
DOE OSTI2017

Ground State and Excited State Tuning in Ferric Dipyrrin Complexes Promoted by Ancillary Ligand Exchange

Three ferric dipyrromethene complexes featuring different ancillary ligands were synthesized by one electron oxidation of ferrous precursors. Four-coordinate iron complexes of the type ( Ar L)FeX 2 [ Ar L = 1,9-(2,4,6-Ph 3 C 6 H 2 ) 2 -5-mesityldipyrromethene] with X = Cl or t BuO were prepared and found to be high-spin (S = 5/2), as determined by superconducting quantum interference device magnetometry, electron paramagnetic resonance, and 57 Fe Mössbauer spectroscopy. The ancillary ligand substitution was found to affect both ground state and excited properties of the ferric complexes examined. While each ferric complex displays reversible reduction and oxidation events, each alkoxide for chloride substitution results in a nearly 600 mV cathodic shift of the Fe III/II couple. The oxidation event remains largely unaffected by the ancillary ligand substitution and is likely dipyrrin-centered. While the alkoxide substituted ferric species largely retain the color of their ferrous precursors, characteristic of dipyrrin-based ligand-to-ligand charge transfer (LLCT), the dichloride ferric complex loses the prominent dipyrrin chromophore, taking on a deep green color. Time-dependent density functional theory analyses indicate the weaker-field chloride ligands allow substantial configuration mixing of ligand-to-metal charge transfer into the LLCT bands, giving rise to the color changes observed. Furthermore, the higher degree of covalency between the alkoxide ferric centers is manifest in the observed reactivity. Delocalization of spin density onto the tert-butoxide ligand in ( Ar L)FeCl(O t Bu) is evidenced by hydrogen atom abstraction to yield ( Ar L)FeCl and HOtBu in the presence of substrates containing weak C–H bonds, whereas the chloride ( Ar L)FeCl 2 analogue does not react under these conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Additionally, obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has proven to be difficult because of challenges in experimental characterization at high pressures (HPs). In this work, powder X-ray diffraction patterns were fitted using the recently discovered monoclinic I2/a phase above 4 GPa, which shows that TATB is less compressible than when indexed with the triclinic $P\bar{1}$ phase. First-principles calculations were performed with Perdew–Burke–Ernzerhof (PBE) and PBE0 functionals including thermal effects using the $P\bar{1}$ phase. PBE0 improves the description of hydrogen bonding and thus predicts accurate planar a and b lattice parameters under ambient conditions. However, discrepancies in the predicted lattice parameters above 4–10 GPa compared with experimental measurements indexed with $P\bar{1}$ are further evidence of a structural modification at high pressure. Layer sliding defects are formed during molecular dynamics simulations, which induces an anharmonic effect on the thermal expansion of the c lattice parameter. In short, the results provide several insights into determining high-fidelity EOS parameters for TATB and other molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Design, Synthesis, and Characterization of Polymer Precursors to Li x PON and Li x SiPON Glasses: Materials That Enable All-Solid-State Batteries (ASBs)

LiPON-like glasses that form lithium dendrite impenetrable interfaces between lithium battery components are enabling materials that may replace liquid electrolytes permitting production of all-solid-state batteries (ASBs). Unfortunately, to date, such materials are introduced only via gas-phase deposition. Furthermore, we demonstrate the design and synthesis of easily scaled, lowtemperature, low-cost, solution-processable inorganic polymers containing LiPON/LiSiPON elements. OPCl 3 and hexachlorophosphazene [Cl 2 P=N] 3 provide starting points for elaboration using MNH 2 (M = Li/Na) or (Me 3 Si)NH followed by reaction with controlled amounts of LiNH 2 to produce oligomers/polymers with molecular weights (MWs) ≈1–2 kDa characterized by multinuclear NMR, gel permeation chromatography (GPC), thermogravimetric analysis (TGA), Fourier-transform infrared (FTIR), X-ray powder diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and matrix-assisted laser desorption/ ionization (MALDI)-time-of-flight (ToF) offering stabilities to 150–200 °C and ceramic yields (800 °C) of 50–60%. 7 Li NMR suggests that precursor-bound Li + dissociates easily, beneficial for electrochemical applications. XPS shows higher N/P ratios (1–3) than via gas-phase methods (<1) correlating N/P ratios, 7 Li shifts, and Li + conductivities. Li 2 SiPHN offers the highest ambient conductivity of 3 × 10 –1 mS cm –1 at 400 °C/2 h/N 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tunable Magnetic Transition to a Singlet Ground State in a 2D van der Waals Layered Trimerized Kagomé Magnet

Incorporating magnetism into two-dimensional (2D) van der Waals (vdW) heterostructures is crucial for the development of functional electronic and magnetic devices. Here, we show that Nb 3 X 8 (X = Cl, Br) is a family of 2D layered trimerized kagomé magnets that are paramagnetic at high temperatures and undergo a first-order phase transition on cooling to a singlet magnetic state. X-ray diffraction shows that a rearrangement of the vdW stacking accompanies the magnetic transition, with high- and low-temperature phases consistent with scanning transmission electron microscopy images of the end members α-Nb 3 Cl 8 and β-Nb 3 Br 8 . The temperature of this transition is systematically varied across the solid solution Nb 3 Cl 8–x Br x (x = 0–8), with x = 6 having transitions near room temperature. Furthermore, the solid solution also varies the optical properties, which are further modulated by the phase transition. As such, they provide a platform on which to understand and exploit the interplay between dimensionality, magnetism, and optoelectronic behavior in vdW materials.

2D materials↗
DOE OSTI2016

Tracking Sodium-Antimonide Phase Transformations in Sodium-Ion Anodes: Insights from Operando Pair Distribution Function Analysis and Solid-State NMR Spectroscopy

Operando pair distribution function (PDF) analysis and ex situ Na-23 magic-angle spinning solid-state nuclear magnetic resonance (MAS ssNMR) spectroscopy are used to gain insight into the alloying mechanism of high-capacity antimony anodes for sodium-ion batteries. Subtraction of the PDF of crystalline NaxSb phases from the total PDF, an approach constrained by chemical phase information gained from Na-23 ssNMR in reference to relevant model compounds, identifies two previously uncharacterized intermediate species formed electro-chemically; a-Na3-xSb (x approximate to 0.4-0.5), a structure locally similar to crystalline Na3Sb (c-Na3Sb) but with significant numbers of sodium vacancies and a limited correlation length, and a-Na1.7Sb, a highly amorphous structure featuring some Sb-Sb bonding. The first sodiation breaks down the crystalline antimony to form first a-Na3-xSb and, finally, crystalline Na3Sb. Desodiation results in the formation of an electrode formed of a composite of crystalline and amorphous antimony networks. We link the different reactivity of these networks to a series of sequential sodiation reactions manifesting as a cascade of processes observed in the electrochemical profile of subsequent cycles. The amorphofis network reacts at higher voltages reforming a-Na1.7Sb, then a-Na3-xSb, whereas lower potentials are required for the sodiation of crystalline antimony, which reacts to form a-Na3-xSb without the formation of a-Na3-xSb. a-Na3-xSb is converted to crystalline Na3Sb at the end of the second discharge. We find no evidence of formation of NaSb. Variable temperature Na-23 NMR experiments reveal significant sodium mobility within c-Na3Sb; this is a possible contributing factor to the excellent rate performance of Sb anodes.

Allan, Phoebe K.↗
DOE OSTI2019

Enhancement of Thermoelectric Performance for n-Type PbS through Synergy of Gap State and Fermi Level Pinning

In this paper, we report that Ga-doped and Ga-In-codoped n-type PbS samples show excellent thermoelectric performance in the intermediate temperature range. First-principles electronic structure calculations reveal that Ga doping can cause Fermi level pinning in PbS by introducing a gap state between the conduction and valence bands. Furthermore, Ga-In codoping introduces an extra conduction band. These added electronic features lead to high electron mobilities up to μH ~ 630 cm 2 V -1 s -1 for n of 1.67 × 10 19 cm -3 and significantly enhanced Seebeck coefficients in PbS. Consequently, we obtained a maximum power factor of ~32 μW cm -1 K -2 at 300 K for Pb 0.9875 Ga 0.0125 S, which is the highest reported for PbS-based systems giving a room-temperature figure of merit, ZT, of ~0.35 and ~0.82 at 923 K. For the codoped Pb 0.9865 Ga 0.0125 In 0.001 S, the maximum ZT rises to ~1.0 at 923 K and achieves a record-high average ZT (ZT avg ) of ~0.74 in the temperature range of 400-923 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗