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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Platinum group metal-free Fe-based (Fe-N-C) oxygen reduction electrocatalysts for direct alcohol fuel cells

In direct alcohol fuel cells (DAFCs), the oxidation of alcohols happens at the expenses of the oxygen reduction reaction at the cathode. DAFCs' cathodes use a significant amount of platinum that is an expensive critical raw material. Moreover, platinum oxidizes alcohols, a fact that combined with alcohol crossover, decreases significantly the performance of the cells. The use of Fe-based (Fe-N-C) platinum group metal–free (PGM-free) cathodes is a convenient strategy to overcome these limitations. This review analyzes the application of PGM-free cathodes to DAFCs. The discussion focuses on acidic systems and covers the following subjects: (i) the breakdown of DAFC potential in its components, (ii) the analysis of the advantages from the use of the PGM-free cathode, and (iii) a review of the performance and durability of DAFCs. Finally, the review closes with a view of the authors of the future perspective for the research.

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

Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Highly branched iso-alkanes are an important class of hydrocarbons found in conventional petroleum-derived and alternative renewable fuels used for combustion applications. Recognizing that chemical kinetics for most of these iso-alkanes, especially at low-to-intermediate temperatures, has not been well studied, an experimental and modeling investigation of two selected iso-alkanes, iso-octane (2,2,4-trimethylpentane, iC8) and iso-dodecane (2,2,4,6,6-pentamethylheptane, iC12), is conducted to understand the fuel molecular structure effect on their autoignition characteristics. Using a rapid compression machine (RCM), the ignition responses of iC8 and iC12 at varying pressures, temperatures, and equivalence ratios are characterized and compared. The newly-acquired experimental ignition delay times have been compared with the literature RCM and shock tube data, demonstrating the complementary nature of the current dataset. Further comparison of the experimental pressure traces and ignition delay times illustrates the reactivity crossover between iC8 and iC12. Namely, there exists a temperature window in the negative temperature coefficient regime within which iC12 is less reactive than iC8, but iC12 becomes more reactive outside this temperature window. Furthermore, a chemical kinetic model of iso-alkanes including both iC8 and iC12 is developed. Simulated results using this model are then compared to the experimental data obtained in this study and available in the literature, showing its ability to predict the experimental trends. Chemical kinetic analyses have also been conducted to identify the important reaction pathways controlling autoignition at varying conditions, and to elucidate the underlying mechanism leading to different reactivity trends between iC8 and iC12.

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

Direct Numerical Simulation of hydrogen combustion at auto-ignitive conditions: Ignition, stability and turbulent reaction-front velocity

Direct Numerical Simulations (DNS) are performed to investigate the process of spontaneous ignition of hydrogen flames at laminar, turbulent, adiabatic and non-adiabatic conditions. Mixtures of hydrogen and vitiated air at temperatures representing gas-turbine reheat combustion are considered. Adiabatic spontaneous ignition processes are investigated first, providing a quantitative characterization of stable and unstable flames. Results indicate that, in hydrogen reheat combustion, compressibility effects play a key role in flame stability and that unstable ignition and combustion are consistently encountered for reactant temperatures close to the mixture’s characteristic crossover temperature. Furthermore, it is also found that the characterization of the adiabatic processes is also valid in the presence of non-adiabaticity due to wall heat-loss. Finally, a quantitative characterization of the instantaneous fuel consumption rate within the reaction front is obtained and of its ability, at auto-ignitive conditions, to advance against the approaching turbulent flow of the reactants, for a range of different turbulence intensities, temperatures and pressure levels.

42 ENGINEERING↗
DOE OSTI2020

Grain boundary structure search by using an evolutionary algorithm with effective mutation methods

Grain boundaries (GBs) accommodate the misorientation between adjacent grains in a polycrystalline material. GBs are geometrically described by the macroscopic and microscopic degrees of freedom. Besides, at the atomistic level, GBs exhibit complicated behaviors under varying thermodynamic conditions. The complexity of atomistic GB structures demands stochastic searching for possible states. The effectiveness of stochastic search methods relies on techniques to recreate and select atomistic structures. In this work, we developed a new mutation operator that can induce direct and collective atomistic structure changes to boost the search efficiency of exploring GB structures with evolutionary algorithms (EA). We implemented the mutation methods along with innovative selection, crossover, boundary condition preprocessing methods to form an EA-based package to explore GB structures in grand canonical ensembles with atomistic simulations. We used this package to study the [001] symmetric tilt grain boundaries (STGBs) in FCC copper (Cu), the [110] STGBs in BCC tungsten (W), and the $[1\bar{2}10]$ STGBs in HCP magnesium (Mg). The results show that our design and implementation based on new mutation procedures, selection, and boundary conditions provide a high-quality search of atomistic GB structures in the grand canonical ensemble for different crystal lattices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Independent and interactive effects of wet bulb globe temperature and air pollution exposures on suicide mortality

Background: Individual components of the ambient environment, such as temperature and air pollution, exist as part of a complex mixture and have been associated with suicide; however, their interactive effects remain poorly understood. This study examined the independent and interactive effects of wet bulb globe temperature (WBGT), nitrogen dioxide (NO 2 ), and fine particulate matter (PM 2.5 ) on suicide mortality. Methods: We identified 7,551 suicide cases in Utah, USA, from 2000 to 2016 and assigned exposure to daily maximum WBGT (sourced from the European Center for Medium-Range Weather Forecasts) and PM 2.5 and NO 2 concentrations (sourced from a national spatiotemporal ensemble model) using decedent’s residential address at the time of death. A case-crossover design with conditional logistic regression was used to estimate the independent and interactive effects of WBGT max , PM 2.5 , and NO 2 on suicide. For exposure windows, we considered single days preceding suicide (lag 0 to 6) and their averages across preceding days (lag 0–1, 0–3, and 0–6). Analyses were stratified by season. Results: We identified a significant association between WBGT max and suicide across all seasons (odds ratio [OR] = 1.05, 95% confidence interval [CI]: 1.01, 1.10; per 5 °C increase on lag 0–3 days). The associations were stronger in the warm season (March 22 to September 21), with ORs and 95% CIs ranging from 1.08 (1.02, 1.15) to 1.20 (1.10, 1.30) per 5 °C increase depending on the lag periods. We observed synergistic interactions between WBGT max and PM 2.5 and NO 2 in the warm season, associated with higher odds of suicide. The associations of WBGT max with suicide were most pronounced at high NO 2 levels. Conclusions: We found evidence of synergistic interactions between WBGT max and PM 2.5 and NO 2 on suicide in the warm season, emphasizing the need for considering the combined effects of heat stress and air pollution in suicide prevention strategies.

Fine particulate matter↗
DOE OSTI2025

Assessing the levelized cost of energy in South Korea

This study evaluates the levelized cost of energy (LCOE) for various energy technologies in the Republic of Korea (Korea) from 2023 to 2050, highlighting cost trajectories and potential crossovers among competing technologies. The analysis projects that, based on our set of assumptions, utility-scale photovoltaic systems achieve lower LCOEs than nuclear by 2030, while fixed offshore wind is expected to become cost-competitive with coal-fired generation around the same time. Floating offshore wind is projected to reach cost parity with coal in the late 2030s. Co-firing with natural gas and green hydrogen is identified as the highest-cost generation option due to high natural gas and green fuel costs and declining capacity utilization. This study further examines the potential for hybrid systems that integrate renewable energy with energy storage to serve as flexible, cost-effective, zero-emission alternatives to green hydrogen-based generation. Spatial LCOE assessments indicate that near-shore offshore wind sites may achieve lower costs despite modest capacity factors, contingent on site-specific factors such as grid integration and social acceptance. The findings indicate that renewable energy technologies are expected to experience continued cost declines, with solar photovoltaic becoming the most competitive energy source in Korea by 2030–2035. Incorporating social costs accelerates this shift from conventional alternatives.

Green hydrogen↗
DOE OSTI2022

Ultralow platinum loading for redox-flow battery by electrospinning the electrocatalyst and the ionomer in core-shell fibers

Hydrogen Bromine Redox Flow Batteries (HBRFB) are promising candidates for large scale energy storage, having an excellent balance of system, inexpensive and abundant electrolytes, high power density and near zero kinetic limitations. However, they suffer from corrosion of the hydrogen electrode due to bromine species crossover, which requires a high loading of precious group metal (PGM) electrocatalyst. Herein, a standard catalyst has been used in an electrospun (ES) fiber mat electrode, allowing for a significant (six-fold) reduction in platinum loading from 0.3 mg Pt /cm 2 down to 0.05 mg Pt /cm 2 . At this very low loading, the electrospun electrode attained an impressive specific power of 11.5W/mg Pt , and exhibited excellent durability, with constant power output for 140 charge/discharge cycles. Further, the excellent performance of the electrospun hydrogen electrode is attribute to its unique core-shell nanofiber structure, which improves the stability of the catalyst by preventing bromide species from reaching the catalyst surface.

25 ENERGY STORAGE↗
DOE OSTI2020

Next-generation anion exchange membrane water electrolyzers operating for commercially relevant lifetimes

Alkaline anion exchange membrane (AEM) water electrolysis has gained increasing attention due to its potential to achieve low-cost, high performance hydrogen production. However, most existing membranes are not durable in industrial settings. In this work, we demonstrate good performance relative to industrial parameters using Sustainion® anion exchange membranes. Long-duration tests showed stable performance of 1 A/cm 2 at 1.85 V with a degradation rate of less than 1 μV/h over 10,000 h. The projected lifetime is thus over 20 years. Daily on/off cycling performance over the course of 30 years was simulated experimentally through accelerated voltage shock tests, resulting in a performance loss of only 0.15 μV/cycle over 11,000 cycles. As shown through impact and crossover testing, an improvement in performance is achieved by the addition of zirconia to the polymer matrix and mechanically reinforcing the membrane.

08 HYDROGEN↗
DOE OSTI2021

Visualization, understanding, and mitigation of process-induced-membrane irregularities in gas diffusion electrode-based polymer electrolyte membrane fuel cells

Polymer electrolyte membrane fuel cells (PEMFC) show substantial promise for their application in electric vehicles. For large-scale manufacturing of PEMFCs, roll-to-roll coated gas-diffusion-electrodes (GDE) offer certain advantages over other production pathways. Procedures including hot pressing and coating an ionomer overlayer may be necessary for this manufacturing pathway to enable a suitable catalyst layer/membrane interface. The same procedures may potentially introduce membrane irregularities, especially when thin membranes are used. Limited understanding exists regarding if and to what extent such irregularities impact PEMFC performance and lifetime, and therefore be considered defects. In this study, NREL's customized fuel cell hardware that enables quasi in-situ infrared (IR) thermography studies was utilized to visualize spatial hydrogen crossover and identify membrane irregularities that originated from the GDE-based MEA fabrication process. The structure of these membrane irregularities was investigated by scanning electron microscopy (SEM) and its impact on initial H2/air performance was determined. Accelerated stress testing (AST) revealed that these irregularities develop into failure point locations. These results were validated across many MEAs with identified process-induced membrane irregularities. By selecting specific gas diffusion media properties and by fine tuning the MEA hot pressing parameters, the formation of such membrane irregularities was mitigated.

08 HYDROGEN↗
DOE OSTI2021

Iron-based sulfur and nitrogen dual doped porous carbon as durable electrocatalysts for oxygen reduction reaction

The widespread use of fuel cell technology is hampered by the use of expensive and scarce platinum metal in electrodes which is required to facilitate the sluggish oxygen reduction reaction (ORR). In this work, a viable synthetic approach was developed to prepare iron-based sulfur and nitrogen dual doped porous carbon (Fe@SNDC) for use in ORR. Benzimidazole, a commercially available monomer, was used as a precursor for N doped carbon and calcined with potassium thiocyanate at different temperatures to tune the pore size, nitrogen content and different types of nitrogen functionality such as pyridinic, pyrrolic and graphitic. The Fe@SNDC–950 with high surface area, optimum N content of about 5 at% and high amount of pyridinic and graphitic N displayed an onset potential and half-wave potential of 0.98 and 0.83 V vs RHE, respectively, in 0.1 M KOH solution. The catalyst also exhibits similar oxygen reduction reaction performance compared to Pt/C (20 wt%) in acidic media. Furthermore, when compared to commercially available Pt/C (20 wt%), Fe@SNDC–950 showed enhanced durability over 6 h and poison tolerance in case of methanol crossover with the concentration up to 3.0 M in oxygen saturated alkaline electrolyte. Finally, our study demonstrates that the presence of N and S along with Fe-N moieties synergistically served as ORR active sites while the high surface area with accessible pores allowed for efficient mass transfer and interaction of oxygen molecules to the active sites contributing to the ORR activity of the catalyst.

08 HYDROGEN↗
DOE OSTI2023

An anomalous structure disordering in Zr–Cu–Ag supercooled glass-forming liquids

An anomalous ordering-to-disordering transition in a Zr–Cu–Ag supercooled glass-forming liquid has been revealed by in situ high-energy x-ray diffraction. Upon heating, the supercooled liquid exhibits a structural crossover at T c = 716 K, evident by the change in statistical characteristics of the first sharp diffraction peak. When annealed in the vicinity of T c , the supercooled liquid first relaxes from its initial state to a denser and more ordered state. Subsequently, it becomes disordered at the medium-range scale with a slowing down of densification, as demonstrated by the broadening of the first sharp diffraction peak and a decrease in the peak intensities of the higher atomic shells in the reduced pair distribution function. Finally, a scenario for the evolution of less correlated locally favored clusters in the liquid–liquid phase transition is discussed.

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

Unraveling the nature of Fe-doping mediated inter- and intra-chain interactions in Ca 3 Co 2 O 6

The structural and magnetic properties of quasi-one-dimensional (1D) spin-chain compounds Ca 3 Co 2-x Fe x O 6 (x = 0, 0.1, 0.2 and 0.3) synthesized by a sol-gel method have been systematically studied by means of X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), neutron powder diffraction (NPD), dc and ac magnetization measurements. The samples adopt a rhombohedral crystal structure with the space group R-3c in a temperature range of 5–100 K. Fe ions are found to locate at the trigonal prism Co2 crystallographic sites. Fe doping converts some of low-spin Co 3+ ions at Co1 octahedral sites into Co 2+ ions. For the high-temperature paramagnetic phase, the Curie paramagnetic temperature θp changes its sign from positive to negative at x = 0.2, implying that the dominant magnetic interaction is driven from ferromagnetic (FM) to antiferromagnetic (AFM) upon Fe substitution. A partial low-spin to high-spin state crossover of the Co1 ions is observed at high Fe-doping level x = 0.3. All the samples exhibit a long-range spin-density wave (SDW) AFM ordering below TN, followed by a spin-glass-like transition at Tf. These low-temperature magnetic phases were significantly suppressed upon Fe doping. The Fe substitution in Ca 3 Co 2-x Fe x O 6 weakened both intrachain and interchain magnetic interactions, caused by enhanced magnetic disorder due to the different magnetic characters of Ising Co and Heisenberg Fe spins.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Viscoelastic necking dynamics between attractive microgels

Hypothesis: Microgels can deform and interpenetrate and display colloid/polymer duality. The effective interaction of microgels in the collapsed state is governed by the interplay of polymer–solvent interfacial tension and bulk elasticity. A connecting neck is shown to mediate microgel interaction, but its temporal evolution has not been addressed. Here we hypothesize that the necking dynamics of attractive microgels exhibits liquid-like or solid-like behavior over different time and length scales. Experiments: We simulate the merging and pinching of attractive microgels with different crosslinking densities in explicit solvent using dissipative particle dynamics. The temporal coalescence dynamics of microgels is investigated and compared with simple liquid and polymeric droplets. We model the neck growth on long time scales using Maxwell model of polymer relaxation and compare the theoretical prediction with simulation data. The mechanical strength of the neck is characterized systematically via simulated pinch-off of microgels by steered molecular dynamics. Findings: We evidence a crossover in the coalescence dynamics reflecting the viscoelastic signature of microgels. In contrast to the common knowledge that viscoelastic materials respond elastically on short time scales, the early expansion of the microgel neck exhibits a linear behavior, similar to the viscous coalescence of liquid droplets. However, the late regime with arrested dynamics resembles sintering of solid particles. Through an analytical model relating microgel dynamics to neck growth, we show that the long-term behavior is governed by stress relaxation of the polymers in the neck region and predict an exponential decay in the rate of growth, which agrees favorably with the simulation. Different from coalescence, the thread thinning in microgel breakup primarily highlights its polymeric characteristics.

42 ENGINEERING↗
DOE OSTI2021

Ordering in liquid and its heredity impact on phase transformation of Mg-Al-Ca alloys

It is a long-sought goal to achieve desired mechanical properties through tailoring phase formation in alloys, especially for complicated multi-phase alloys. In fact, unveiling nucleation of competitive crystalline phases during solidification hinges on the nature of liquid. Here we employ ab initio molecular dynamics simulations (AIMD) to reveal liquid configuration of the Mg-Al-Ca alloys and explore its effect on the transformation of Ca-containing Laves phase from Al 2 Ca to Mg 2 Ca with increasing Ca/Al ratio (r Ca/Al ). There is structural similarity between liquid and crystalline phase in terms of the local arrangement environment, and the connection schemes of polyhedras. The forming signature of Mg 2 Ca, as hinted by the topological and chemical short-range order originating from liquid, ascends monotonically with increasing r Ca/Al . However, Al 2 Ca crystal-like order increase at first and then decrease at the crossover of r Ca/Al = 0.74, corresponding to experimental composition of phase transition from Al 2 Ca to Mg 2 Ca. The origin of phase transformation across different compositions lies in the dense packing of atomic configurations and preferential bonding of chemical species in both liquid and solid. The present finding provides a feasible scenario for manipulating phase formation to achieve high performance alloys by tailoring the crystal-like order in liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Resistivity and magnetoresistance properties of R 2 NiSi 3 (R = Gd, Dy, Ho, Er, Tm) compounds

The resistivity and magnetoresistance behaviour of the hexagonal intermetallic compounds R 2 NiSi 3 (R = Gd, Dy, Ho, Er, and Tm) are reported here. All the studied polycrystalline compounds exhibit metallic behavior along with additional magnetic anomalies at low temperatures. A well-defined resistivity minima is observed in Gd 2 NiSi 3 and Dy 2 Ni 0.87 Si 2.95 at a temperature much higher than their respective magnetic transition temperatures. The anomaly has been ascribed to the charge carrier localization caused by magnetic precursor effect. Magnetic field induced crossover from positive to negative magnetoresistance (MR) behavior associated with antiferromagnetic ground state is evidenced for Gd 2 NiSi 3 and Er 2 NiSi 3 in the low temperature region. Although Tm 2 Ni 0.93 Si 2.93 does not exhibit any long range magnetic order down to 2 K, a sudden drop in resistivity behavior is observed below ~10 K. Furthermore, presence of short range magnetic correlation observed in a wide temperature range, much beyond their respective magnetic ordering temperatures, has been argued to be responsible for achieving finite negative MR for all the compounds. Additionally, a subtle resemblance between the observed transport anomalies and the magnetic properties of these systems has been discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A finite viscoelastic constitutive model for low to high strain rate response of elastomers with application of strain rate-induced glass transition

Amorphous elastomers exhibit significant rate-stiffening and unique viscous flow characteristics across a wide range of strain rates, often undergoing glass transition above a strain rate threshold. We have developed a thermodynamically-consistent and micromechanically-inspired constitutive model for soft elastomeric materials to capture the rate-dependent stress-strain behavior and hysteresis when subjected to low to high strain rates. Here, our proposed constitutive model encapsulates the viscous flow of materials through molecular motion at low strain rates and local rearrangement and alignment of the molecules trying to overcome the intermolecular resistance at high strain rates, essentially covering the glass transition. We applied our constitutive model to uniaxial compression experiments performed at low and high strain rates for polyborosiloxane (PBS) to identify the material parameters, and subsequently, performed numerical simulations of single and multi-cycle compression, stress relaxation, and small amplitude oscillatory tension-compression. Our analyses indicate that the model predicts higher total energy dissipation with increasing strain rate; however, dissipation associated with molecular relaxation decreases (forming a cusp) because, beyond a crossover strain rate, intermolecular rearrangement and alignment become dominant, which is consistent with the onset of the glass transition. For cyclic loading-unloading, we observed that dissipation over a cycle remains constant at low strain rates but decreases non-monotonically at high strain rates before becoming constant, with the peak stress over the cycle becoming higher, which can be interpreted as more loading being carried elastically by the polymer network as the intermolecular rearrangement process occurs. Additionally, our model was able to predict the qualitative nature of the storage modulus and loss modulus in the limit of small strain over a wide range of frequency sweeps.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomistic simulations of He bubbles in Beryllium

Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. In this report, we use atomistic simulations based on machine learning potentials to investigate the fundamental behavior of He bubbles in Be, with a specific focus on the shape, stability, and diffusivity of bubbles. Stability of He bubbles is quantified in terms of formation energies, which are determined as a function of the ratio of He/V. We find that He bubbles become unstable with respect to plastic deformation through punch-out dislocations around the bubble when the He/V ratio is larger than ~1.25, and the punch-out process induces the change of the regular bubble shape. In general, the bubble shape of He in Be is found to be ellipsoid-like. It is also found that for a fixed He/V ratio, the bubble attracts vacancies to become larger in size. If the bubble size is constant, the bubble attracts additional He atoms until the punch-out reaction occurs. The dominant diffusion mechanism of He bubbles changes from surface diffusion to volume diffusion as the temperature is increased, with a crossover occurring at about 900 K.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Changes in dislocation punching behavior due to hydrogen-seeded helium bubble growth in tungsten

The accumulation of gas atoms in tungsten is a topic of long-standing interest to the plasma-facing materials community due the metal's use as a divertor material in some tokamak fusion reactors. The nucleation and growth of He/H gas bubbles (along with their isotopes) can result from impinging fluxes of these gases which give rise to damage at the W divertor surface. The inclusion of He or H in W has been studied extensively by the community, finding that He bubbles modify the surface through periodic dislocation punching and bursting mechanisms while H bubbles impact the metal through plastic-strain induced material failure. However, the mechanisms which are present during the combined flux of both He and H is not well-studied atomistically. Motivated by this, an atomistic modeling study is conducted using molecular dynamics to assess the behavior of mixed concentration He:H bubbles in W. Here we find that the introduction of H into a growing He bubble results in a dramatic change in the nature and presence of dislocation loops which are typically generated via dislocation punching in over-pressurized He bubbles. Most notably, at high H concentrations, there is a switchover in energetic favorability from glissile 1/2<111> dislocations to sessile <100> dislocations. This thermodynamic crossover could imply a significant reduction in W surface morphology changes than with pure He bubbles and, additionally, we show this to have implications on the trapping of H in the bubbles and their associated dislocations.

36 MATERIALS SCIENCE↗