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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Benchmark estimate of the effect of anthropogenic emissions on the ocean surface

Abstract Investigations into the role of anthropogenic emissions in the occurrence of extreme weather often use a method that compares simulations of atmospheric climate models run under a factual scenario of historical boundary conditions observed during the period of the event against simulations run under a counterfactual scenario of what those boundary conditions might naturally have been over that same period in the absence of anthropogenic emissions. A particular requirement for this experiment design is an accurate estimation of ocean surface boundary conditions for use by the counterfactual natural simulations. Here we use output from the CMIP5 multi‐climate‐model archive to develop a robust estimate of sea surface temperatures and sea ice conditions for use in counterfactual natural simulations, intended as a benchmark estimate to facilitate comparison across climate models and across studies. This development includes tests to ensure that the final estimate is stable from year‐to‐year and stable against other perturbations to the methodology, as well as consideration of the strengths and weaknesses in comparison to other available attributable warming estimates. While this estimate is tailored specifically for the International CLIVAR C20C+ Detection and Attribution Project, it can be used by related projects as well.

Stone, Dáithí A.↗
DOE OSTI2025

Room‐Temperature Mid‐Infrared Detection Using Metasurface‐Absorber‐Integrated Phononic Crystal Oscillator

Mid-infrared (MIR) detectors find extensive applications in chemical sensing, spectroscopy, communications, biomedical diagnosis, and space exploration. Alternative to semiconductor MIR photodiodes and bolometers, mechanical-resonator-based MIR detectors show advantages in higher sensitivity and lower noise at room temperature, especially toward longer wavelength infrared. Here, uncooled room-temperature MIR detectors based on lithium niobate surface acoustic wave phononic crystal (PnC) resonators integrated with wavelength-and-polarization-selective metasurface absorber arrays are demonstrated. The detection is based on the resonant frequency shift induced by the local temperature change due to MIR absorptions. The PnC resonator is configured in an oscillating mode, enabling active readout and low-frequency noise. The 1-GHz oscillator-based MIR detector shows a relative frequency deviation of 5.24 × 10 −10 Hz −1/2 at an integration time of 50 µs, leading to an incident noise equivalent power of 197 pW Hz −1/2 when input 6-µm MIR light is modulated at 1.8 kHz, and a large dynamic range of 10 7 in incident MIR power. The device architecture is compatible with the scalable manufacturing process and can be readily extended to a broader spectral range by tailoring the absorbing wavelengths of metasurface absorbers.

Xi, Zichen [Virginia Polytechnic Inst. and State U↗
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 OSTI2023

Unveiling the Role of Compositional Drifts on the Tack of Pressure‐Sensitive‐Adhesives

Abstract Pressure‐sensitive‐adhesives (PSAs) are pervasive in electronic, automobile, packaging, and biomedical applications due to their ability to stick to numerous surfaces without undergoing chemical reactions. These materials are typically synthesized by the free radical copolymerization of alkyl acrylates and acrylic acid, leading to an ensemble of polymer chains with varying composition and molecular weight. Here, reversible addition−fragmentation chain‐transfer (RAFT) copolymerizations in a semi‐batch reactor are used to tailor the molecular architecture and bulk mechanical properties of acrylic copolymers. In the absence of cross‐links, the localization of acrylic acid toward the chain ends leads to microphase separation, creep resistance, and enhanced tack. However, in the presence of Al(acac) 3 crosslinker, the creep resistance remains unchanged and mostly the large‐strain mechanical properties are affected. This behavior is attributed to microphase separation, but also to a change in the energy required to break physical associations, and untangle and elongate associative polymers to large deformations.

Polymer Science↗
DOE OSTI2024

Surface Functionalization of Carbon Black for PEM Fuel Cell Electrodes

Abstract Carbon‐based materials are extensively used in fuel cell applications due to their crucial role in maintaining high performance. Particularly, carbon black (CB) stands out as a preferred electrode material for fuel cells, owing to its high electrical conductivity and large surface area. This review focuses on the functionalization of CB and its use as a support for Pt‐based catalysts in proton exchange membrane fuel cells. Functionalization strategies include oxidation, covalent functionalization, as well as polymer grafting or impregnation. Various approaches to functionalize the CB surface are discussed that effectively tailor the surface properties of electrodes, leading to improved fuel cell performance. The improvements are seen in enhanced dispersibility of catalyst particles, better ionomer distribution, increased catalyst stability, and reduced carbon corrosion. This review provides an overview of various modifications applied to CB to enhance their structural and electrochemical properties, thereby boosting fuel cell performance.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Projected changes in extreme rainfall and temperature events and possible implications for Cameroon's socio-economic sectors

Extreme events like flooding, droughts and heatwave are among the factors causing huge socio-economic losses to Cameroonians. Investigating the potential response of rainfall and temperature extremes to global warming is therefore critically needed for tailoring and adjusting the country's policies. Recent datasets have been developed for this purpose within the Coordinated Output for Regional Evaluations (CORDEX-CORE) initiative, at ~25 km grid spacing. These regional climate models were used to dynamically downscaled four global climate models participating in the Coupled Model Intercomparison Project phase 5 (CMIP5), under the optimistic and pessimistic representative concentration pathways (RCPs) 2.6 and 8.5, respectively. These models were employed in this study for characterizing the response of Cameroon's extreme precipitation and temperature events to global warming, using seven indices defined by the Expert Team on Cli mate Change Detection and Indices. Under global warming, the maximum number of consecutive dry (wet) days' is expected to increase (decrease). However, the annual total rainfall amount is expected to increase, mainly due to the intensification of very wet days and daily rainfall intensity. Furthermore, the temperature-based indices reveal an increase (decrease) in the total annual hot (cold) days, and overall, changes intensify with increased radiative forcing. The high-mitigated low-emission pathway RCP2.6 features attenuated changes, and even sometimes adapts to reverse the sign of changes. Designing reliable policies to limit the risks associated with the above changes is required, as their socio-economic consequences are likely to include food insecurity, heat-related illness, population impoverishment, price rises and market instability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Hybrid of multi‐dimensional fillers for thermally enhanced polyamide 12 composites fabricated by selective laser sintering

Abstract Selective laser sintering (SLS) is an additive manufacturing technology that can provide a novel strategy to manufacture complex polymer‐based composites with tailored properties. In this study, polyamide 12 (PA12) composite powders based on Al 2 O 3 , boron nitride (BN), and carbon nanotubes (CNTs) were prepared via a two‐step mixing approach. Morphology characterization techniques indicated that the fillers were uniformly dispersed in the PA12 matrix as expected. Under the optimum 3D‐printing parameters, the fabrication of SLS parts with high filler loading could be obtained. With 40 wt% Al 2 O 3 , 8 wt% BN, and 2 wt% CNT hybrid fillers, the thermal conductivity of PA12 composites could reach 1.09 W/mK. It could be attributed to the synergistic effect of multi‐dimensional fillers to form dense and continuous thermal conduction paths. The factors influencing the performance of PA12 composites such as melting and crystallization behaviors, dielectric properties, and mechanical properties were also discussed. The results show that these composites have favorable dielectric and mechanical properties. Overall, the PA12 composites fabricated by SLS technology in this study exhibit excellent thermal management ability.

Yuan, Yue↗
DOE OSTI2024

Acrylonitrile-butadiene-lignin thermoplastic rubber adhesive for enhanced metal-to-metal joining

With the growing requirement for lightweight structural materials in automotive, aerospace, and infrastructure applications, multi-material joints made with adhesive have attracted intense research interest. Commercial thermoset adhesives are one-time cures, and difficult to disassemble the bonded components for repair and recycling. Our prior work with a thermoplastic acrylonitrile-butadiene-lignin rubber (ABL) addresses this sustainability/recycling challenge, but the adhesive exhibits deficient joining strength compared to standard thermosets. Here, we modify the ABL matrix by loading particulate fillers to enhance its modulus and toughness. Further, the goal is to manufacture a cure-free thermoplastic adhesive system with a simple dispensing protocol and characteristic ductility combined with a high yield stress for improved shear strength of a bonded joint. Fumed silica (FS) and epoxidized glass spheres (EGS) were used as fillers in the ABL to promote the dispersion of lignin particles that tailored the functionalities and free energy components of the adhesive surface. With optimal loading of FS (5 wt%) and EGS (30 wt%) in the ABL adhesive matrix, the lap-shear strength of the bonded aluminum joint was elevated by 128%, compared to the neat ABL, reaching 21 MPa, which is 90% of the performance of a commercial epoxy-based adhesive.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Impact of carbamate formation on the surface tension of epoxy‐amine curing systems

Abstract Epoxy‐amine reactive systems, including their surface tension, have been studied due to their use and importance in composites and adhesives in laboratory and industrial applications. Understanding how the system's surface tension changes during curing could help target applications for tailored composites. Using the Wilhelmy plate method, surface tensions for epoxy‐curing agent systems were investigated under different environments. While the epoxy exhibited an expected negative temperature coefficient of −0.096 mN/m/°C, the curing agent exhibited a positive temperature coefficient of 0.073 mN/m/°C, which is due to the curing agent reacting with atmospheric CO 2 to form carbamate through a zwitterion pathway and functional groups accumulating at the surface of the reacting systems. Carbamate formation results in a surface tension below that of the individual constituents in the epoxy‐amine curing agent system. Fourier transform infrared (FTIR) spectroscopy was used to verify in situ formation of carbamate, and by reducing the system's temperature, it was demonstrated that the system surface tension profiles displayed micellar surfactant‐like characteristics. FTIR was used to explore the difference in composition between the surface and the bulk, in particular carbamate formation at the surface, resulting in a lowering of the surface tension of reacting systems.

Shenk, Timothy M.↗
DOE OSTI2020

Toward controlled functional sequencing and hierarchical structuring in imidazolium ionenes

This focused mini-review highlights recent advances related to the design and applications of imidazolium ionenes and forward-looking perspectives. Creative strategies which employ established synthetic approaches and utilize the modularity of the imidazole moiety unlock great potential for tailoring both functional and structural features arising from precise spacing of ionic groups within the polymer backbone. Here, as imidazolium ionenes draw more interest, increased sophistication of chemical modifications and material processing is occurring, with a corresponding shift toward more demanding applications. Synthetic routes for placement and sequencing of ionic content are discussed, in addition to recent approaches to control structure and self-assembly or tune behaviors of imidazolium ionenes and composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

An Algal Nutrient‐Replete, Optimized Medium for Fast Growth and High Triacylglycerol Accumulation

Microalgae are promising sources to sustainably meet the global needs for energy and products. Algae grow under different trophic conditions, where nutritional status regulates biosynthetic pathways, energy production, and growth. The green alga Chromochloris zofingiensis has strong economic potential because it co-produces biofuel precursors and the high-value antioxidant astaxanthin while accumulating biomass when grown mixotrophically. As an emerging reference alga for photosynthesis, metabolism, and bioproduction, C. zofingiensis needs a defined, optimized medium to standardize experiments during fast growth for batch cultivation. Because the interplay of glucose treatment (+Glc) and mineral deficiency influences photosynthesis, growth, and the production of lipids and astaxanthin, we designed a replete nutrient medium tailored to the C. zofingiensis cellular ionome. We combined inductively coupled plasma mass spectrometry (ICP-MS) and +Glc growth curves to determine a medium that is nutrient replete for at least 5 days of +Glc logarithmic growth. We found that there are high nutritional needs for phosphorus and sulfur during mixotrophy. Iron was the only element measured for which the cellular concentration correlated with exogenous concentration and was iteratively adjusted until the cellular ionome was consistent through the logarithmic growth phase. This Chromochloris-Optimized Ratio of Elements (CORE) medium supports fast growth and high biomass and lipid accumulation without causing excess nutrient toxicity. This defined, nutrient-replete standard is important for future C. zofingiensis investigations and can be adapted for other species to support high biomass for batch cultivation. The method used to develop CORE medium shows how ionomics informs replicable media design and may be applied in industrial settings to inform cost-effective biofuel production.

Jeffers, Tim L. [University of California, Berkele↗
DOE OSTI2024

Computational tools and algorithms for ion mobility spectrometry-mass spectrometry

Ion mobility spectrometry-mass spectrometry (IMS-MS or IM-MS) is a powerful analytical technique that combines the gas-phase separation capabilities of IM with the identification and quantification capabilities of MS. IM-MS can differentiate molecules with indistinguishable masses but different structures (e.g., isomers, isobars, molecular classes, and contaminant ions). The importance of this analytical technique is reflected by a staged increase in the number of applications for molecular characterization across a variety of fields, from different MS-based omics (proteomics, metabolomics, lipidomics, etc.) to the structural characterization of glycans, organic matter, proteins, and macromolecular complexes. With the increasing application of IM-MS there is a pressing need for effective and accessible computational tools. This article presents an overview of the most recent free and open-source software tools specifically tailored for the analysis and interpretation of data derived from IM-MS instrumentation. This review enumerates these tools and outlines their main algorithmic approaches, while highlighting representative applications across different fields. Finally, a discussion of current limitations and expectable improvements is presented.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Development of a Printable Prill Formulation Technique and Demonstration of Monomodal Prill Size on Compaction Density and Compressive Strength

Polymer-bonded explosive molding powder, or “prills,” are relied on for the fabrication of pressed high explosives since the 1950's. The wet granulation technique, also known as “slurry coating,” that is used to formulate prills, is a complex process that results in polydisperse and variable yields. This makes it difficult to study the mesoscale effect that prills have on the microstructure of a pressed article. The following study introduces a novel approach to energetic granulation that leverages techniques used in the additive manufacturing of paste-like energetic materials. This extrusion granulation, or prill printing technique, makes it possible to tailor the sizes and shapes of prills, allowing for their morphological influences to be studied in a controlled manner. The following work details the fabrication and characterization of four monomodal size lots of prills using an inert formulation (95 wt.% melamine, 5 wt.% polymer binder). Prills from each size lot were die-pressed using a fixed recipe to investigate how prill size impacts compaction density and therefore compressive strength. It was found that larger prills influence the pressing density by creating larger defects within the microstructure of a pressed article, resulting in a decrease in compressive strength.

direct ink write↗
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 OSTI2024

The Effects of Material-Filled Voids on Detonation Wave Shape in Rubberized RDX Explosives

The sensitivity of explosives is affected by inhomogeneities within the material. This is evident in the increased shock sensitivity of explosives with slightly lower densities resulting from an increased number of hotspots. The influence of hotspots on explosive initiation has been well studied; however, few studies have been conducted on the effect of intermediate-sized voids (0.1–10 mm) on a propagating detonation wave. Cylindrical voids filled with air have been studied for diameters ranging from 0.3 mm to 0.8 mm for both 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and 1,3,5-trinitro-1,3,5-triazinane (RDX)-based rubberized explosives. Continuing the investigation into single cylindrical voids, this study examined the effects of 0.5 mm diameter voids filled with different inert cylindrical metals on the detonation wave shape for an RDX-based rubberized explosive. The metals selected for experiments were 1066 aluminum, brass, copper, and tungsten. The propagation of the detonation wave was captured using a digital streak camera. Experimental results showed that the extent of detonation wave shaping was closely tied to the density differential between the bulk explosive and metal insert. Forty-four different filler materials, including non-metals, were simulated using a hydrodynamic code to further analyze material inclusion effects. The main factors hypothesized to be of interest were bulk sound speed, shock impedance, and filler material density. We found that the local detonation delay could be correlated fairly well to a ratio of bulk sound speed and density. Understanding the influence of material inclusions on detonation performance and wave shape allows for tailoring of detonations.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Elastic Properties and Deformation Mechanisms in the van der Waals Single-Crystalline Indium Selenide

The bulk van der Waals (vdW) single-crystalline indium selenide (β-InSe) displays exceptional plasticity in a layered crystalline form at both micro- and macroscale. However, the nanoscale origin of plasticity remains unclear. Herein, an atomic-level study on the deformation mechanisms of InSe by using first-principles calculations is reported. Remarkable anisotropic elasticity is observed in the vdW InSe layered crystal, and the stiffness is dramatically softened because of the vdW gap in the layered structure. The simulations capture the distinct fracture modes in the uniaxial tensile deformation, depending on the loading directions—brittle fracture in the [100] and [110] directions while ductile failure in the [001] direction. The InSe layered crystal structure exhibits superplastic deformability under uniaxial compression. Different transition pathways, including interlayer tangling, amorphization, and cross-linking, are tracked along respective deformation directions. The unprecedented plasticity of InSe layered crystals can be attributed to the phase transition coupled with interlayer gliding and cross-layer dislocation slipping. Here, this study deepens our understanding of the deformation mechanisms of layered materials at the atomistic level and provides insights into tailoring material properties for low-dimensional material design based on its deformation mechanisms.

2D materials↗
DOE OSTI2025

Bayesian D‐Optimal Designs for Gaussian Process Surrogate Models

Computer experiments often employ space-filling strategies to create surrogate models with strong predictive performance. The impact of model parameter estimation for Gaussian process surrogates, however, is often overlooked. Obtaining a better initial estimate of the covariance lengthscale parameter, θ, can greatly improve the resulting Gaussian process fit through more effective sequential acquisitions during active learning. In this work, we propose a novel initial design maximizing the Bayesian D-optimality criterion of the Gaussian process lengthscale parameter. Previously published results have shown the emphasis on lengthscale estimation to be promising, but relied on an empirically driven design creation process. Our Bayesian D-optimal designs are rooted in information theory and lead to more informative sequential acquisitions by improving lengthscale estimation. In many cases, these gains eventually result in better surrogates than those seeded with space-filling initial designs. Furthermore, Bayesian D-optimal designs can be tailored to either isotropic or anisotropic covariance structures, and the Bayesian framework enables the inclusion of prior knowledge in the design process, offering greater flexibility and adaptability. Through several simulation studies, we demonstrate the advantages of Bayesian D-optimal designs in terms of both lengthscale estimation accuracy and predictive performance during active learning.

Bayesian experimental design↗