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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Three-dimensional imaging of grain boundaries via quantitative fluorescence X-ray tomography analysis

Abstract Three-dimensional visualization of material composition within multiple grains and across complex networks of grain boundaries at nanoscales can provide new insight into the structure evolution and emerging functional properties of the material for diverse applications. Here, using nanoscale scanning X-ray fluorescence tomography, coupled with an advanced self-absorption correction algorithm developed in this work, we analyze the three-dimensional gain distributions and compositions in a Ce 0.8 Gd 0.2 O 2-δ -CoFe 2 O 4 mixed ionic-electronic conductor system with high accuracy and statistical significance. Our systematic investigation reveals an additional emergent phase and uncovers highly intriguing composition stability ranges for the multiple material phases within this system. The presented visualization of composition variations across complex interfaces, supported by our quantitative composition analysis, discloses mechanistic pathways of the diverse phase transformations occurring in the material synthesis, providing insights for the optimization of transport properties in the mixed ionic-electronic conductor system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multiamorphous Phases in Diketopyrrolopyrrole-Based Conjugated Polymers: From Bulk to Ultrathin Films

The glass transition temperature (T g ) of conjugated polymers is a crucial physical parameter that governs their mechanical and electrical properties for applications from sensor technology to skin-like electronics. Despite some well-developed methods that exist for detecting T g of conjugated polymers, there is still a need for the combination of advanced calorimetric methodologies to characterize T g in a broad range of temperatures and scales from bulk to nanometer-thin films. In this work, alternating current (ac) chip calorimetry and flash differential scanning calorimetry (flash DSC) are applied to successfully identify the Tgs and segmental relaxations of conjugated polymers. The detected relaxations were interpreted, in agreement with existing observations in similar systems, as a side-chain relaxation (low temperature), mobile amorphous fractions (MAF), and rigid amorphous fractions (RAF). T g s of MAF and RAF increase and decrease with increasing size of fused thiophene units in the backbone, respectively. The T g s of diketopyrrolopyrrole-based conjugated polymer thin films are also identified by the same method, with both T g s showing a decreased value compared to those of bulk samples. Furthermore, the weight fractions of MAF and RAF with various film thicknesses are qualitatively analyzed based on the heat capacity step of each amorphous fraction during the glass transition. This facile method gives insights into the physical nature of amorphous phases in conjugated polymers for better revealing their structure-property relationships, which will guide the designs of new materials with optimized electrical and mechanical properties in the future.

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

Antibacterial Minerals: A geochemical approach to combating antibiotic resistance

The rapid rise of antibiotic resistant bacteria is seriously threatening our ability to treat lifethreatening infections. As a result, our approach to medicine and agriculture will require significant changes if we are to successfully maintain current levels of healthcare and food security. Certain naturally occurring clays have been shown to harbor antimicrobial properties and kill antibiotic resistant bacteria. These clays have been proposed as a new paradigm for fighting the potentially devastating effects of the post antibiotic era. However, natural samples, by their inherent properties, exhibit variable antibacterial effectiveness and the synthesis of minerals with reproducible antibacterial activity is needed. Our project focused on 3 specific aims; 1) develop synthetic versions of naturally occurring bactericidal minerals to control the chemical purity and antibacterial potency, 2) determine how effective these mineral formulations are at killing antibiotic resistant bacteria and 3) investigate the response of human skin cell cultures to these antibacterial minerals. Utilizing hydrothermal based methods our team was able to reproduce the antibacterial activity observed in natural antibacterial minerals, while eliminating unwanted elemental impurities. Importantly, we were able to create a mineral based bactericide that has reproducible reactivity that could provide a consistent dose response. These antibacterial mineral formulations are effective at killing common hospital acquired antibiotic resistant bacteria while providing minimal toxicity to human fibroblasts. Our research has optimized the antibacterial properties of antibacterial minerals to allow greater efficacy from a public health perspective.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Thermal and Reliability Characterization of an Epoxy Resin-Based Double-Side Cooled Power Module

Wide-Band Gap (WBG) power devices have become a promising option for high-power applications due to the superior material properties over traditional Silicon. To not limit WBG devices’ mother nature, a rugged and high-performance power device packaging solution is necessary. This study proposes a Double-Side Cooled (DSC) 1.2 kV half-bridge power module having dual epoxy resin insulated metal substrate (eIMS) for solving convectional power module challenges and providing a cost-effective solution. The thermal performance outperforms traditional Alumina (Al2O3) Direct Bonded Copper (DBC) DSC power module due to moderate thermal conductivity (10 W/mK) and thin (120 mm) epoxy resin composite dielectric working as the IMS insulation layer. This novel organic dielectric can withstand high voltage (5 kVAC @ 120 μm) and has a Glass Transition Temperature (Tg) of 300°C, which is suitable for high-power applications. In the thermal-mechanical modeling, the organic DSC power module can pass the thermal cycling test over 1,000 cycles by optimizing the mechanical properties of the encapsulant material. In conclusion, this article not only proposes a competitive organic-based power module but also a methodology of evaluation for thermal and mechanical performance.

42 ENGINEERING↗
DOE OSTI2025

Metal ion dopant-induced famatinite to chalcostibite phase transformation of copper antimony sulphide colloidal nanostructures: effect on photophysical and pseudocapacitance properties

Here, the strategic doping of transition metal ions into copper antimony sulphide (CAS) semiconducting nanostructures can significantly influence their photophysical and pseudocapacitive properties, for which there are few reports and therefore is the focus of this study. Accordingly, highly crystalline metal ion (Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ and Zn 2+ ) doped off-stoichiometric copper rich/poor, antimony-rich/poor, and sulphur-poor CAS nanostructures (10–23 nm) were grown via colloidal (hot-injection) synthesis using metal diethyldithiocarbamate precursors. Importantly, metal ion doping significantly influences the structure and composition of the off-stoichiometric CAS nanostructures. Data from powder X-ray diffraction, Raman spectroscopy, high-resolution scanning/transmission electron microscopy, and energy dispersive X-ray spectroscopy confirm that the heavier metal ion dopants induce a novel phase transformation from famatinite (fCAS) to chalcostibite (cCAS) nanostructures. The influence of the metal ion dopants is also observed in the optical properties of as-synthesized nanostructures. This involves blue-shifted ultraviolet-visible absorption, reduced Urbach tailing, and tunable bandgaps between 2.17 and 2.38 eV. Also, the doped nanostructures display broad visible-near infrared photoluminescence via a triple radiative pathway with relatively short decay lifetimes between 0.2 and 6.1 ns. This is mediated by electronic transitions involving intrinsic (copper/antimony/sulphur interstitial) and extrinsic (metal ion interstitial) defect states. Additionally, electrodes prepared from Mn 2+ -doped fCAS nanostructures show enhanced pseudocapacitance via Na+ surface adsorption and intercalation relative to undoped fCAS electrodes, while Zn 2+ -doped cCAS electrodes exhibit pseudocapacitance via a combination of Na+ surface adsorption, intercalation, and redox reactions. These electrodes exhibit reduced charge transfer resistance, improved electronic conductivity and notably enhanced specific capacitance (∼222 F g −1 ), and charge transport, as measured in 1 M Na 2 SO 4 electrolyte via cyclic voltammetry and electrochemical impedance spectroscopy. To this end, the discovery of the metal ion-induced phase transformation presents a new avenue for optimizing the functional properties of fCAS and cCAS nanostructures, highlighting the critical role of metal ion-related defects in controlling the optical and electrochemical properties, towards potential solar absorption and energy storage applications.

25 ENERGY STORAGE↗
DOE OSTI2022

Intercalation-Activated Layered MoO 3 Nanobelts as Biodegradable Nanozymes for Tumor-Specific Photo-Enhanced Catalytic Therapy

The existence of natural van der Waals gaps in layered materials allows them to be easily intercalated with varying guest species, offering an appealing strategy to optimize their physicochemical properties and application performance. Herein, we report the activation of layered MoO 3 nanobelts via aqueous intercalation as an efficient biodegradable nanozyme for tumor-specific photo-enhanced catalytic therapy. In this work, the long MoO 3 nanobelts are grinded and then intercalated with Na + and H 2 O to obtain the short Na + /H 2 O co-intercalated MoO 3–x (NH–MoO 3–x ) nanobelts. In contrast to the inert MoO 3 nanobelts, the NH–MoO 3–x nanobelts exhibit excellent enzyme-mimicking catalytic activity for generation of reactive oxygen species, which can be further enhanced by the photothermal effect under a 1064 nm laser irradiation. Thus, after bovine serum albumin modification, the NH–MoO 3–x nanobelts can efficiently kill cancer cells in vitro and eliminate tumors in vivo facilitating with 1064 nm laser irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Coordination Stoichiometry Effects on the Binding Hierarchy of Histamine and Imidazole–M 2+ Complexes

Histidine–M 2+ coordination bonds are a recognized bond motif in biogenic materials with high hardness and extensibility, which has led to growing interest in their use in soft materials for mechanical function. However, the effect of different metal ions on the stability of the coordination complex remains poorly understood, complicating their implementation in metal-coordinated polymer materials. Herein, rheology experiments and density functional theory calculations are used to characterize the stability of coordination complexes and establish the binding hierarchy of histamine and imidazole with Ni 2+ , Cu 2+ , and Zn 2+ . It is found that the binding hierarchy is driven by the specific affinity of the metal ions to different coordination states, which can be macroscopically tuned by changing the metal-to-ligand stoichiometry of the metal-coordinated network. These findings facilitate the rational selection of metal ions for optimizing the mechanical properties of metal-coordinated materials.

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

In Situ MOF Pyrolysis Construction of Hierarchical Porous Co‐Nanoparticles/Carbon Cloth Composites for Enhanced Electromagnetic Wave Shielding and Absorption

The development of high-performance electromagnetic protection materials integrating broadband absorption and effective shielding capabilities is hindered by challenges in simultaneously optimizing multiple electromagnetic properties through conventional material designs. This study pioneers a hierarchical porous Co nanoparticle/carbon cloth (Co/CC) composite via controlled annealing of a Co-MOF precursor on carbon cloth. The Co-MOF served a dual role as both magnetic source and pore-forming agent, enabling in situ generation of uniformly dispersed Co nanoparticles and creation of abundant pores/interfaces on the CC fibers during pyrolysis. This unique architecture synergistically enhanced dielectric loss (via interfacial/dipolar polarization) and magnetic loss (via natural resonance, exchange interactions, and eddy currents), significantly improving impedance matching. The hierarchical pores further functioned as integrated “absorption–reflection” units for efficient electromagnetic energy attenuation. Consequently, the Co/CC composite annealed at 800°C (Co/CC-800) achieves minimum reflection loss (−40.69 dB) and 120% effective absorption bandwidth extension (6.16 GHz) as a filler, and exhibits superior electromagnetic interference shielding effectiveness (46.66 dB) as an integrated component. Significantly, Co/CC-800 demonstrated robust photothermal and electrothermal conversion capabilities, ensuring operational stability in ice-covered and humid harsh environments. This work pioneers a pore-structure-mediated strategy to harmonize dielectric–magnetic synergy, providing a new paradigm for designing advanced multifunctional electromagnetic protection materials.

dielectric‐magnetic synergy↗
DOE OSTI2025

Design, fabrication, simulation, and testing of additively manufactured lattice-based copper heat sinks

Here, this study investigates the potential advantages of lattice structure-based bound metal material extrusion (MEX) 3D printing for fabricating high-performance copper heat sinks. Copper powder-filled polymer filaments, with a copper content of > 90 wt.%, were developed specifically for the bound metal MEX 3D printing process. Three types of structures—planar, strut, and surface lattices—were 3D printed to facilitate efficient heat transfer pathways within the heat sinks. Subsequent post-processing steps, including polymer removal and sintering, were performed to achieve dense copper parts. Hot isostatic pressing was further employed to enhance the sintered density from 93 to 98%. Finite element analysis (FEA) simulations were conducted to assess the heat transfer efficiency of the designs, and heat transfer experiments were performed using a custom setup to validate the simulation results. Additionally, this research explores the use of extended hold times during pre-sintering and a reduced atmosphere to enhance the %IACS values (electrical conductivity) and thermal performance of the bound metal MEX 3D printed copper heat sinks. The investigation combines experimental analysis, including simulations and heat transfer experiments, to gain insights into the structure-material property relationships and optimize the thermal performance of the printed heat sinks.

Ajjarapu, Kameswara Pavan Kumar [Oak Ridge Nationa↗
DOE OSTI2021

Modeling in High Temperature Corrosion: A Review and Outlook

Realizing higher operating temperatures to increase efficiency of future applications for energy conversion and storage while minimizing cost is a challenge for development of high-temperature materials. Simultaneous optimization of mechanical properties and corrosion resistance continues to be a difficult task but is essential due to the need to significantly accelerate the transition between technology readiness levels in the future. Furthermore, oxidation-induced degradation will be a critical life-limiting mechanism at increased operating temperatures. Suitable high-temperature materials cannot be solely identified by time-consuming experiments and reliable computational methods incorporating the relevant physics of processes must be considered to complement the experimental efforts. In the present work, a review of the methods employed to model oxidation-induced material degradation described in literature will be discussed. Furthermore, their capability to predict lifetime and aid in material selection will be evaluated.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Additive manufacturing of two-phase lightweight, stiff and high damping carbon fiber reinforced polymer microlattices

Carbon fiber reinforced polymer (CFRP) composite is known for its high stiffness-to-weight ratio and hence is of great interest in several engineering fields such as aerospace, automotive, defense, etc. However, such a composite is not suitable for energy dissipation as failure occurs with very little or no plastic deformation. Herein, we present an extendable multi-material projection microstereolithography process capable of producing carbon-fiber-reinforced cellular materials that achieve simultaneously high specific stiffness and damping coefficient. Inspired by the upper bounds of stiffness-loss coefficient in a two-phase composite, we designed and additively manufactured CFRP microlattices with soft phases architected into selected stiff-phase struts. Our results, confirmed by experimental and analytical calculations, revealed that the damping performance can be significantly enhanced by the addition of only a small fraction of the soft phase. The presented design and additive manufacturing strategy allow for optimizing mutually exclusive properties. As a result, these CFRP microlattices achieved high specific stiffness comparable to commercial CFRP, technical ceramics, and composites, while being dissipative like elastomers.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Observation of spatter-induced stochastic lack-of-fusion in laser powder bed fusion using in situ process monitoring

Material produced via additive manufacturing (AM) continues to exhibit variable mechanical properties despite apparent optimization of processing parameters, inhibiting qualification efforts and limiting use in critical applications. Stochastic lack-of-fusion flaws may help explain this variability, but the origin of these seemingly random defects has to this point remained unclear. In this work, we show that spatter particles, material ejected from the laser melt pool, are directly responsible for generating stochastic lack-of-fusion in laser-based powder bed fusion components through the application of spatial statistics. Herein a statistically significant, causal relationship between spatter particles and stochastic lack-of-fusion is established, and the spatial and morphological relationships between spatter and internal flaws are investigated. The occurrence of spatter-induced lack-of-fusion in relation to the inert gas flow and laser trajectory direction is also investigated, and recommendations for mitigating the occurrence of spatter are evaluated.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Geometrical and chemical effects on the electrochemistry of single-wall carbon nanotube (SWCNT) network electrodes

Single-wall carbon nanotube (SWCNT) network is a promising electrode material for bio detection. Unfortunately, the associations between their physical as well as chemical properties and observed electrochemical performance are not known. This hinders any systematic optimization of the network properties towards specific analytes. Here we present a consistent physicochemical and electrochemical characterization of differently treated SWCNT networks. The results unambiguously show that (i) even if the electrochemical properties of different electrodes are practically identical when assessed by surface insensitive outer sphere redox (OSR) probes their behavior with inner sphere redox (ISR) probes can be drastically different. Further, (ii) the choice of the modification method (structural, chemical, electrochemical) heavily depends on nature of the target analyte, which are typically ISR probes. Although, (iii) chemical changes in the carbon phase appeared to be minor, effects of different treatments on oxidation states of Fe appeared to have a strong effect on the electrochemical performance of the networks in the case of ISR probes.

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

Impact of low-chemical storage pretreatment of loblolly pine bark on biochar from microwave pyrolysis

Forest product residues such as bark represent a low-cost, abundant feedstock for bioenergy, but their high ash and alkali and alkaline earth metal (AAEM) content limit thermochemical conversion efficiency. This study evaluates the use of low-severity chemical pretreatments during anaerobic storage to improve the performance of microwave pyrolysis for loblolly pine bark. Bark was treated with dilute sulfuric acid (0.1% and 1%, w/w) or sodium hydroxide (4%, w/w) and incubated anaerobically for one or two weeks to simulate in-pile biorefinery storage. The most effective treatment—1% H2SO4 for two weeks—reduced AAEM content by 35.7% and increased bio-oil yield by 11% compared to untreated controls, while also reducing pyrolysis gas production. In contrast, alkali treatment did not reduce AAEM levels and led to decreased bio-oil yields with increased gas formation. Although biochar yields were relatively stable across treatments, their physicochemical characteristics varied significantly. Acid-treated bark yielded biochars with higher carbon content, lower O/C and H/C ratios, greater surface area, and enhanced heating values. These improvements suggest that chemical pretreatment during storage can tailor biochar quality for specific end uses. Biochars produced under optimized conditions exhibited properties suitable for soil amendment, carbon sequestration, and solid fuel applications. This integrated approach—combining storage, mild chemical conditioning, and microwave pyrolysis—provides a viable pathway to enhance the value and sustainability of bark-derived bioenergy products.

09 - BIOMASS FUELS↗
DOE OSTI2026

The solubility and speciation of REE phosphate endmembers (CePO 4 and YPO 4 ) in Cl-rich aqueous fluids from 350 to 450 °C and implications for natural systems

The rare earth elements (REE) are important metals used increasingly in advanced technologies. Within the crust, the elements Ce and Y are commonly more abundant compared to other lanthanides and comprise important end-member constituents of REE-bearing minerals. Specifically, Ce is part of the light (L) REE which have larger ionic radii than the heavy (H) REE, which are grouped together with Y. These differences in ionic radius can lead to important physico-chemical trends within the lanthanide group. Despite a recent increase in experimental and thermodynamic data for the REE at high temperature and pressure, there is still a significant lack of these data at supercritical conditions. In this study we conducted batch-type experiments to measure the solubility of REE phosphates (CePO 4 and YPO 4 ) at varying starting pH (1.5–10), and salinity (0.01–1.4 mol/kg NaCl) at 350 and P sat , and from 400 to 450 °C at 700 bar. Results show that the solubility of Ce (33–0.14 ppb) is generally higher than Y (13–0.13 ppb) and that Ce complexes more strongly with both chloride and hydroxyl ligands compared to Y. The solubilities of both REE phosphates are highly pH-dependent and, to a lesser extent, depend on salinity at the studied conditions. The solubility data from this study were implemented into the GEMSFITS program to optimize the thermodynamic properties of Ce and Y hydroxyl and chloride species. The updated standard partial molal Gibbs energies of formation (Δ f G 0 T,P ) are used within the experimental temperature and pressure range to accurately predict the CePO 4 and YPO 4 solubility and Ce and Y speciation behavior. Based on the updated thermodynamic properties we also provide formation constants (log β n Cl,OH ) for Ce and Y hydroxyl and chloride species. Updated thermodynamic properties are applied to model REE-apatite dissolution and REE mobility based on the Pea Ridge iron oxide apatite deposit in Missouri, USA. The apatite dissolution model replicates natural observations including the replacement of monazite and xenotime after apatite and is an example of the utility of the new thermodynamic constants applied to supercritical crustal fluids. Furthermore, the findings of this study advance the predictive capabilities of geochemical models, our understanding of the behavior of individual REE, and permit modeling the overarching fractionation trends between LREE and HREE in supercritical crustal fluids.

58 GEOSCIENCES↗
DOE OSTI2022

Nanostructure refinement and phase formation of flash annealed FeNi-based soft magnetic alloys

In this work, the resulting nanocomposite microstructures of FeNi nanocrystallites under different heating and cooling rates (5 °C/min vs 400-500 °C/s) is investigated. Conventional furnace annealing under low heating rates and slow cooling resulted in both BCC α-FeNi and FCC γ-FeNi nanocrystallites with an average grain size on the order of 25-27 nm whereas high heating rates achieved via flash annealing techniques have enabled a dramatically refined microstructure consisting of 5-7 nm grains with FCC γ-FeNi phase and found to be the dominant phase following primary crystallization. Grain size refinement and phase identity optimization yielded low values of coercivities-17 A/m and high permeability similar to 11 x 10 3 measured at 400 Hz/1 kA/m in flash annealed samples at 450 °C for 5 s. The magnetic behavior and the underlying mechanism of optimal soft magnetic properties are discussed in terms of the critical role of the grain size in domain wall pinning and coercivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Realizing continuous cation order-to-disorder tuning in a class of high-energy spinel-type Li-ion cathodes

Conventional Li-ion cathode materials are dominated by well-ordered structures, in which Li and transition metals occupy distinct crystallographic sites. Here, we show in this paper that profoundly new degrees of freedom for the optimization of electrochemical properties may be accessed if controllable cation disorder is introduced. In a class of high-capacity spinel-type cathode materials, we identify cation to anion ratio in synthesis as a key parameter for tuning the structure continuously from a well-ordered spinel, through a partially ordered spinel, to rocksalt. We find that the varying degree of cation disorder modifies the voltage profile, rate capability, and charge-compensation mechanism in a rational and predictable way. Our results indicate that spinel-type order is most beneficial for achieving high-rate performance as long as the cooperative 8a to 16c phase transition is suppressed, while more rocksalt-like disorder facilitates O redox, which can increase capacity. Our findings reveal an important tuning handle for achieving high energy and power in the vast space of partially ordered cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Coarse-Grained Simulations of Polyrotaxane Hydrogels under Quiescent and Shear Conditions

Cyclodextrin-based polyrotaxanes (PR) form hydrogels in water through cyclodextrin (CD) aggregation and crystallization. These networks can break under shear flows, making them versatile platforms for extrusion-based 3D printing. To optimize the material properties of 3D-printed PR gels, a microscopic understanding of the structural evolution during 3D printing is necessary. Here, we employ coarse-grained (CG) simulations to reveal the PR assembly process at the molecular level. Our simulations reproduce the experimental crystal morphologies of PR at varying concentrations and chain lengths under quiescent conditions. Using nonequilibrium simulations, we show shear flow ruptures crystalline domain connectivity in PR gels and stacks the lamellae in the gradient direction, allowing the materials to flow during 3D printing. After the cessation of flow, the anisotropic crystal alignment and absence of available dangling PR diminish the intercrystal connectivity. The printed materials are therefore mechanically weaker than the pristine hydrogels, in agreement with experimental results. Nonetheless, by relating the microscopic structural evolution with viscoelastic properties of PR gels and solutions, we elucidate how flow conditions and sample composition affect the 3D printing performance of PR hydrogels.

Smith, Cameron D. [Dartmouth College, Hanover, NH ↗