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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Hydrogen Bonding Optimizes Singlet Fission in Carboxylic Acid Functionalized Anthradithiophene Films

The rate of singlet fission, the process of generating two triplet excitons with photoexcitation of one singlet exciton, depends on a combination of singlet/triplet energy balance and intermolecular coupling. In this work, we perform carboxylic acid functionalization of anthradithiophene (ADT) derivatives that result in hydrogen bonds that drive molecular orientation and strong electronic coupling of polycrystalline ADT thin films, leading to ultrafast singlet fission without significant enthalpic driving force. ADT with a single carboxylic acid group exhibits weak intermolecular coupling and slow and inefficient singlet fission, much like the parent ADT, and substitution of different alkylsilyl solubilizing groups has little effect. However, the addition of two carboxylic acid groups on either end of the long axis favors significant coupling and crystallinity in as-deposited thin films that increase the effective singlet fission rate by roughly three orders of magnitude. The properties of the triplet pair, particularly its propensity to form long-lived independent triplets, are also influenced by the degree of long-range intermolecular coupling. The enhancement of intermolecular coupling specific to singlet fission using the ubiquitous cyclic hydrogen bonding motif could impact triplet pair utilization schemes in a variety of contexts.

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

Catalytic Enhancement of Inductively Heated Fe 3 O 4 Nanoparticles by Removal of Surface Ligands

Abstract Heat management in catalysis is limited by each material's heat transfer efficiencies, resulting in energy losses despite current thermal engineering strategies. In contrast, induction heating of magnetic nanoparticles (NPs) generates heat at the surface of the catalyst where the reaction occurs, reducing waste heat via dissipation. However, the synthesis of magnetic NPs with optimal heat generation requires interfacial ligands, such as oleic acid, which act as heat sinks. Surface treatments using tetramethylammonium hydroxide (TMAOH) or pyridine are used to remove these ligands before applications in hydrophilic media. In this study, Fe 3 O 4 NPs are surface treated to study the effect of induction heating on the catalytic oxidation of 1‐octanol. Whereas TMAOH was unsuccessful in removing oleic acid, pyridine treatment resulted in a roughly 2.5‐fold increase in heat generation and product yield. Therefore, efficient surfactant removal has profound implications in induction heating catalysis by increasing the heat transfer and available surface sites.

Moura, Natalia S.↗
DOE OSTI2022

Recent Progress in Electrochemical Nitrogen Reduction on Transition Metal Nitrides

Distributed electrochemical nitrogen reduction reaction (ENRR) powered by renewable energy for the on-site production of ammonia is an attractive alternative to the industrial Haber–Bosch process, which is responsible for roughly 2 % of global energy consumption. Here, in this Review, we summarize recent progress in the ENRR catalyzed by transition metal nitrides (TMNs). The unique electronic structures of TMNs make them promising ENRR catalysts for active and selective ammonia production, which have been predicted theoretically and demonstrated experimentally. Reaction pathways and deactivation mechanisms of the ENRR on different TMNs are surveyed, and current understanding of structure-activity relations is discussed. To develop highly active, selective, and stable TMN catalysts for industrial-scale ENRR, membrane electrode assembly configuration is recommended in catalyst evaluation. Furthermore, we highlight the importance of developing mechanistic understanding on ENRR with different operando spectroscopic techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Heating and acceleration of ions with Kappa distribution functions by low‐frequency Alfvén wave

Abstract Heating and acceleration of ions with Kappa distribution functions (with parameter ) in low‐beta plasmas, by a low‐frequency Alfvén wave, is investigated using test‐particle simulations, yielding interesting new results. As long as the Alfvén wave amplitude is sufficiently large, the computed net heating energy of ions becomes independent of the wave frequency and amplitude, always approaching the same value of . The eventual energy of ions is dictated only by the initial ion energy and the ratio of the magnetic field energy density to the plasma density. The heating effect of the Kappa ions increases with . During the heating process, the ions are picked up by the Alfvén wave and pitch angle scattered, forming a quasi‐isotropic spherical shell velocity distribution. The Kappa ions are accelerated in the parallel direction, reaching a bulk flow speed roughly equal to the local Alfvén speed. Higher ‐value in the initial Kappa distribution leads to faster saturation. The above results may explain certain features of the ion heating and acceleration in the solar wind and corona.

Li, Kehua↗
DOE OSTI2021

Switching CO 2 Electroreduction Selectivity Between C 1 and C 2 Hydrocarbons on Cu Gas-Diffusion Electrodes

We report that regulating the selectivity toward a target hydrocarbon product is still the focus of CO 2 electroreduction. Here, we discover that the original surface Cu species in Cu gas-diffusion electrodes plays a more important role than the surface roughness, local pH, and facet in governing the selectivity toward C 1 or C 2 hydrocarbons. The selectivity toward C 2 H 4 progressively increases, while CH 4 decreases steadily upon lowering the Cu oxidation species fraction. At a relatively low electrodeposition voltage of 1.5 V, the Cu gas-diffusion electrode with the highest Cu δ+ /Cu 0 ratio favors the pathways of hydrogenation to form CH 4 with maximum Faradaic efficiency of 65.4% and partial current density of 228 mA cm -2 at -0.83 V vs RHE. At 2.0 V, the Cu gas-diffusion electrode with the lowest Cu δ+ /Cu 0 ratio prefers C–C coupling to form C 2+ products with Faradaic efficiency topping 80.1% at -0.75 V vs RHE, where the Faradaic efficiency of C 2 H 4 accounts for 46.4% and the partial current density of C 2 H 4 achieves 279 mA cm -2 . This work demonstrates that the selectivity from CH 4 to C 2 H 4 is switchable by tuning surface Cu species composition of Cu gas-diffusion electrodes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A simulation study of carbon storage with active reservoir management

As part of the Integrated Midcontinent Stacked Carbon Storage Hub (IMSCS-Hub) project led by Battelle Memorial Institute, a study was conducted to determine the feasibility of storing carbon dioxide (CO 2 ) in the stacked saline rock formations of the Sleepy Hollow Field (SHF), located in Red Willow County, southern Nebraska. A series of CO 2 injection simulation scenarios, with and without active reservoir management (ARM; brine extraction), were evaluated to investigate the feasibility of storing 50+ million tonnes (Mt) of CO 2 . The results indicated CO 2 injection combined with ARM may enable permanent storage of 50+ Mt of CO 2 . The area of review (AOR), the area in which underground sources of drinking water (USDWs) might be endangered during CO 2 injection, was assessed for the simulation scenarios. In comparison to a case without ARM, brine extraction resulted in a much smaller AOR, covering an area of 42 square miles (108.8 km 2 ), roughly one-fourth the size of an AOR resulting from CO 2 injection without ARM. Our findings, presented in this paper, indicate that CO 2 injection with ARM can improve the CO 2 storage capacity of a geologic storage complex up to 100% while also reduce the rate of pressure buildup in the subsurface, resulting in a 75% reduction in AOR. This may help in lowering carbon capture and storage project costs, risks, and effort needed to meet monitoring requirements for a storage project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Characterization of ambient polychlorinated biphenyl background conditions in surface waters of the Pajarito Plateau, New Mexico

Abstract This study presents the development of polychlorinated biphenyl (PCB) background threshold values (BTVs) that statistically characterize ambient background conditions for surface waters in undeveloped and developed landscapes of the Pajarito Plateau in the Rio Grande Basin of New Mexico. Between 2009 and 2018, surface water data were collected at 45 locations under a variety of flow conditions and regimes. A total of 163 samples were collected, with roughly 1/3 of samples and locations being in undeveloped areas (n = 53 from 17 locations), and the remainder being in developed areas (n = 110 from 28 locations). While there are areas on the Pajarito Plateau where PCB point sources are known or likely to have contributed to PCBs in soils, PCB BTVs calculated for undeveloped portions of watersheds (upstream of areas where PCB point sources are known or likely to have contributed to PCBs in soils, and therefore not affected by PCB sources within the watershed) are well above New Mexico's human health organism-only (HH-OO) water quality criterion (0.64 ng/L). Background threshold values are even higher in developed areas upstream of managed soil sites, suggesting that in developed areas, both diffuse ambient PCB sources (e.g., atmospheric deposition) and localized urban sources (e.g., building materials, paints, and electrical equipment) contribute to PCBs in those watersheds. These findings indicate that New Mexico's current HH-OO water quality criterion for PCBs cannot practicably be met due to ambient conditions. It is also impracticable to meet the US Environmental Protection Agency (EPA) criterion continuous concentration (CCC) of 14 ng/L in developed background areas, where the BTV is approximately 1.5 times the CCC. Integr Environ Assess Manag 2023;19:1307–1319. © 2022 SETAC

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Diol isomer revealed as a source of methyl ketene from propionic acid unimolecular decomposition

Carboxylic acids are important combustion intermediates, especially regarding the combustion of oxygenates such as ethyl esters. The purpose of this study is to discern the unimolecular decomposition pathways of one such carboxylic acid, propionic acid, using microreactor flow experiments with line-tunable photoionization mass spectrometry and infrared spectroscopy, along with high-level electronic structure calculations (CCSD(T)/cc-pV∞Z//M06-2X/cc-pVTZ level of theory) and master equation theory. Here, microreactor experiments were performed at 300–1500 K, pressures decreasing from roughly 300 Torr to vacuum pressure, and around 100 μs residence times. Primary products are methyl ketene, ketene, ethylene, and methyl radical. Theory suggests the two lowest energy bond fissions are active at these conditions and responsible for the production of ketene, methyl radical, and some ethylene. Importantly, theory revealed the significance of the isomerization of propionic acid to propene-1,1-diol, and the subsequent dehydrogenation reaction of the diol as an alternative explanation for the unimolecular formation of methyl ketene. This is predicted to be the dominant thermal decomposition pathway at lower temperatures (up to ~850 K). Line-tunable VUV photons allowed for isomer resolution of the products and showed no evidence of the diol of propionic acid surviving until detection, suggesting propene-1,1-diol decomposes either to methyl ketene and water rapidly, fragments upon ionization to a distonic ion inseparable from methyl ketene through our detection methods, or never stabilizes as propionic acid well-skips directly to methyl ketene. Infrared spectroscopy showed no evidence of the decarboxylation of propionic acid at these conditions. Updated rate constants and branching ratios for propionic acid decomposition are calculated and provided for future modeling studies.

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

Ultra‐Low‐Loss Silicon Nitride Photonics Based on Deposited Films Compatible with Foundries

Abstract The fabrication processes of silicon nitride (Si 3 N 4 ) photonic devices used in foundries require low temperature deposition, which typically leads to high propagation losses. Here, it is shown that propagation loss as low as 0.42 dB cm −1 can be achieved using foundry compatible processes by solely reducing waveguide surface roughness. By postprocessing the fabricated devices using rapid thermal anneal (RTA) and furnace anneal, propagation losses down to 0.28 dB cm −1 and 0.06 dB cm −1 , respectively, are achieved. These low losses are comparable to the conventional devices using high temperature, high‐stress LPCVD films. The dispersion of the devices is also tuned, and it is proved that these devices can be used for linear and nonlinear applications. Low threshold parametric oscillation, broadband frequency combs, and narrow‐linewidth laser are demonstrated. This work demonstrates the feasibility of scalable photonic systems based on foundries.

Ji, Xingchen↗
DOE OSTI2022

Ionic Liquid Facilitated Solvent‐Phase Polymerization of Ultrasmooth Coatings of Polycatecholamines

Mussel-inspired polycatecholamine coatings and films have proven to be versatile materials for surface modification. However, the progress of chemically modified coatings with tailored properties has been slow due to the lack of definitive evidence of their polymeric structure. Polycatecholamines form aggregates during polymerization, and their formation mechanism has been a subject of debate owing to their insolubility in traditional molecular solvents. Exploiting the capability of ionic liquids (ILs) to exhibit strong electrostatic interactions, herein, the first solution-phase polymerization approach is reported to achieve polymerization of four catecholamines – dopamine (DA), norepinephrine (NE), L-3,4-dihydroxyphenylalanine (L-DOPA), and adrenaline (AD). Kinetic control over the polymerization process in the solution phase enabled it to follow the process with 1 H NMR spectroscopy, revealing the formation of structural features of resulting complex heterogeneous and soluble polymers. The polymers are both covalent and associative in nature. Solution phase polymerization prevented the formation of large aggregates in the solution, thus facilitating the formation of coatings that are ultra-smooth and have root mean square roughness of the order of sub-nm to nm scale.

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

Fluorine-Free Superhydrophobic Coatings: Rapid Fabrication and Highly Efficient Oil/Water Separation

In this work, a rapid method is demonstrated to obtain a fluorine-free superhydrophobic/superoleophilic coating by a simple two-step method: dip-coating and oven curing. The chemical structure of the coating is based on the crosslinking reaction of an alkyl methacrylate, a dimethacrylate (crosslinker) and a silane (adhesive), using AIBN as initiator, toluene as solvent, and silica nanoparticles to enhance surface roughness. Chemorheology results show that the coating is fully cured even in 20 min at 100 °C, exhibiting a water contact angle (CA) of 162 ± 2°, sliding angle (SA) of 4 ± 1°, nanometrical structures throughout the surface, and excellent adhesion properties for the mesh screen. The coating exhibits outstanding oil/water separation efficiency (96–99%) for seven different types of oil (gasoline, diesel, petroleum ether, hexane, toluene, chloroform, and dichloromethane), and in addition presents high recyclability. Based on nonisothermal TGA, the activation energy of degradation, calculated using the Kissinger and Ozawa models, is 113.5 and 114 kJ mol -1 , respectively. Finally, the coating is thermally aged at 150 °C: the CA exhibits a smooth decrease up to 129 ± 1° at 120 min, and FTIR analysis shows structural changes possibly related to the generation of thermal oxidation products.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Preconditioned least‐squares Petrov–Galerkin reduced order models

Abstract In this article, we introduce a methodology for improving the accuracy and efficiency of reduced order models (ROMs) constructed using the least‐squares Petrov–Galerkin (LSPG) projection method through the introduction of preconditioning. Unlike prior related work, which focuses on preconditioning the linear systems arising within the ROM numerical solution procedure to improve linear solver performance, our approach leverages a preconditioning matrix directly within the minimization problem underlying the LSPG formulation. Applying preconditioning in this way has the potential to improve ROM accuracy for several reasons. First, preconditioning the LSPG formulation changes the norm defining the residual minimization, which can improve the residual‐based stability constant bounding the ROM solution's error. The incorporation of a preconditioner into the LSPG formulation can have the additional effect of scaling the components of the residual being minimized to make them roughly of the same magnitude, which can be beneficial when applying the LSPG method to problems with disparate scales (e.g., dimensional equations, multi‐physics problems). Importantly, we demonstrate that an “ideal preconditioned” LSPG ROM (a ROM in which the preconditioner is the inverse of the Jacobian of its corresponding full order model) emulates projection of the full order model solution increment onto the reduced basis. This quantity defines a lower bound on the error of a ROM solution for a given reduced basis. By designing preconditioners that approximate the Jacobian inverse—as is common in designing preconditioners for solving linear systems—it is possible to obtain a ROM whose error approaches this lower bound. The proposed approach is evaluated on several mechanical and thermo‐mechanical problems implemented within the Albany HPC code and run in the predictive regime, with prediction across material parameter space. We demonstrate numerically that the introduction of simple Jacobi, Gauss‐Seidel, and ILU preconditioners into the proper orthogonal decomposition/LSPG formulation reduces significantly the ROM solution error, the reduced Jacobian condition number, the number of nonlinear iterations required to reach convergence, and the wall time (thereby improving efficiency). Moreover, our numerical results reveal that the introduction of preconditioning can deliver a robust and accurate solution for test cases in which the unpreconditioned LSPG method fails to converge.

Lindsay, Payton↗
DOE OSTI2020

Round-robin weathering test of various polymeric back-sheets for PV modules with different ultraviolet irradiation and sample temperatures

Durability assessment of materials exposed to natural weathering with expected service lifetimes of more than 20 years requires accelerated testing of the UV stability, especially for polymeric materials. Fraunhofer ISE organized an interlaboratory comparison for testing different back-sheets in various test laboratories using different UV sources. The five participating test laboratories used three different types of UV sources. The interaction of the UV radiation with the polymers used in PV modules is main subject of this round-robin. Laminates were produced by using solar glass and a suitable EVA encapsulant combined with 10 different back-sheets. The simultaneous usage of different optical filters allowed to investigate roughly the spectral sensitivity and the intensity impact. The degradation was followed by spectral reflectance and transmittance measurements and calculation of the yellowness index as degradation indicator. Clear differences in the degradation behavior of the different products were found.

14 SOLAR ENERGY↗
DOE OSTI2021

Sodium doping of solution-processed amine-thiol based CIGS solar cells by thermal evaporation of NaCl

Poor crystallinity, high degree of porosity and rough surfaces are the main drawbacks of solution-processed CIGS absorbers resulting in lower power conversion efficiencies when compared to vacuum-based CIGS solar cells. Therefore, promoting absorber grain growth is key to further improve solution-based solar cell performance. The effect of alkali elements such as Na in CIGS absorbers is generally recognised to have beneficial effects not only on the absorber opto-electronic properties but also on the grain growth. In this work, thermal evaporation of a thin layer of NaCl prior to selenisation resulted in absorbers with significantly larger CIGS grains than previously seen with Na diffusing directly from the from soda-lime glass substrate. NaCl is non-toxic, abundant and readily available compound that has not been typically used as an evaporation source, but rather as an additive into CIGS precursor solution. The effect of Na on these solution-processed CIGS devices was primarily observed in the spectacular morphological changes leading to improved carrier collection and minority carrier lifetimes, but less on the absorber doping. Transmission electron microscopy (TEM) revealed voids forming around large CIGS grains upon NaCl addition and these had a negative effect on inter-grain carrier transport. Nonetheless, the resulting device performance doubled from 5% to 10% with addition of Na using this doping approach; however, a compromise between the optimum grain growth and optimum electronic properties had to be made. This study demonstrates a novel, simple and effective Na-doping strategy for CIGS absorbers and reveals the current limitations of the Na-doping in solution-processed atmospherically deposited cells.

14 SOLAR ENERGY↗
DOE OSTI2022

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Recent grain-scale simulations of HMX and TATB have shown that predictions for hot spot formation in high explosives are particularly sensitive to accurate determinations of the pressure-dependent melt curve and the shear viscosity of the liquid phase. These physics terms are poorly constrained beyond ambient pressure for the explosive RDX. Here we adopt an all-atom modeling approach using molecular dynamics (MD) simulations to predict the melt curve of RDX near to detonation conditions (30 GPa) and determine the shear viscosity of the liquid as a function of temperature and pressure above the melt curve. Phase-coexistence simulations were used to determine the melt curve, which is predicted to vary by almost 1100 K as the pressure increases from 0 GPa to 30 GPa. Equilibrium MD simulations and the Green-Kubo formalism were used to obtain the pressure-temperature-dependent shear viscosity. The shear viscosity of RDX is predicted to be of similar magnitude to the viscosity of TATB at low GPa-range pressures, and to be roughly an order of magnitude lower than the viscosity of HMX. The temperature dependence of the shear viscosity is Arrhenius at a given pressure, and the exponential pre-factor and activation term exhibit a strong, yet complicated, pressure dependence. An empirical pressure-temperature dependent function for RDX shear viscosity is developed that simultaneously captures a wide range of MD predictions while taking an analytic form that extrapolates smoothly beyond the fitted regime. The relative strength of the pressure and temperature dependencies of these two physics terms is found to be of similar magnitude for RDX, HMX, and TATB, which motivates incorporating these results in future RDX grain-scale modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Wormholes Within: A Study of 1, 3, 5–Triamino–2, 4, 6–Trinitrobenzene Crystal Morphology by Micro and Nano–Scale X–Ray Computed Tomography and its Effects Upon the Shock Sensitivity of Detonation

We report that we understand heterogeneous-explosive detonation only to the extent that we can first measure the salient chemical and microstructural features. Barring an inordinate amount of trial and error, we can tailor the detonation properties of our HE formulations only to the extent that we understand (at least qualitatively) the same effects. As an insensitive high explosive, 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) burns more heterogeneously than conventional high explosives, making its detonation properties sensitive to microstructure. The Benziger route can produce various grain morphologies depending on the amount of water used in the amination step. So-called dry-aminated (DA) TATB crystals are riddled with a void structure called wormholes, which are washed out ammonium chloride (NH4Cl) inclusions that form during synthesis. So-called wet-aminated (WA) TATB crystals do not contain NH 4 Cl inclusions but possess a very convoluted external structure. Using both micro and nano-scale CT, we explore three DA-TATB lots that reflect evolutionary processing changes, plus one WA-TATB material. Micro CT imaged crystal collections show the exterior grain structure, revealing its roughness and providing a crude particle size measurement. The DA-TATB lots that test most sensitively in the LANL ECOT corner-turning test are roughest, having the appearance of being “corroded”. Nano-scale CT reveals both internal NH 4 Cl inclusions and void structures. The DA-TATB lots that tested intermediate and high sensitivity in ECOT exhibited similar wormhole structures, which were more extensive than that of the low-sensitivity lot. The least sensitive DA-TATB lot also retained more NH 4 Cl, consistent with reduced connectivity of voids to the surface.

1, 3, 5-triamino-2,4↗
DOE OSTI2023

Predicted viscosity of liquid HMX up to 40 GPa

Viscous flow serves as a significant heating mechanism during the formation of hot spots, but the shear viscosity which determines this response is poorly characterized for most high explosives. Most recently, a model was proposed for the shear viscosity of liquid HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) that was fit to pressures reaching 5 GPa, but this work uncovered uncertainties in the viscosity at 0 GPa and remains untested at higher pressures. We use molecular dynamics (MD) simulations and the Green-Kubo formalism to predict the temperature- and pressure-dependent shear viscosity of HMX over the pressure interval 0 GPa≤P≤40 GPa. Reassessment of the viscosity at 0 GPa rules out several potential explanations for discrepancies between earlier reports; we attribute these differences to details of MD trajectory integration impacting molecular flexibility. The shear viscosity of HMX exhibits an Arrhenius temperature dependence at each pressure considered, with exponential prefactor and activation energy terms that are also strong functions of pressure. An analytic form for the viscosity is developed based on an extension of the well-known Andrade equation that simultaneously captures the temperature and pressure dependencies in the MD data up to 40 GPa. Comparison against a recently developed model for the viscosity of liquid RDX (1,3,5-trinitro-1,3,5-triazinane) shows that both materials exhibit similar functional dependencies with the viscosity of HMX being higher by roughly an order of magnitude at a given temperature-pressure state.

36 MATERIALS SCIENCE↗