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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Hierarchical Membrane Dynamics in Phase-Separated Model Membranes

Lipid membranes, the primary matrix of cell membranes, exhibit a hierarchy of dynamics from molecular motions to collective undulations, which control spatiotemporal membrane phenomena and regulate various cellular functions. Thus, understanding how various dynamic modes influence membrane behavior is crucial to uncovering the design rules of cell membranes and implementing them in future technologies. Previous membrane dynamics studies using neutron spin-echo spectroscopy (NSE) have shed light on the dependence of collective membrane fluctuations on viscoelastic membrane properties, demonstrating that thickness fluctuation modes (100ns) are dictated by membrane viscosity, which directly governs fast (ps) molecular diffusive motions. Here, we focus on phase-separating lipid membranes, composed of DMPC:DSPC mixtures, to understand the effect of domain formation/growth on hierarchical matrix dynamics using selective lipid deuteration and different neutron spectroscopy techniques. NSE measurements on DMPC:DSPC-d83 (70:30 mol%) show that bending rigidity of the DMPC-rich matrix graduallyincreases with decreasing temperature - as the fully-fluid membrane approaches the upper phase transition (i.e. with the formation of transient DSPC clusters) - and increases further in the phase coexistence region with the growth of DSPC domains. Comparatively, NSE measurements on DMPC-d54:DSPC-d83 vesicles show pronounced matrix thickness fluctuations in the fully-fluid phase and drastic suppression of this fluctuation mode in the gel-fluid coexistence phase, even when the DMPC-rich matrix is still in its fluid phase. This suppression in fluctuations suggests an increase in the matrix viscosity with the growth of gel DSPC domains, which is further investigated by selectively measuring lipid diffusion in the DMPC-rich matrix using neutron backscattering spectroscopy. Comparisons of the experimental results with coarse-grained MD simulationsillustrate the underlying coupling mechanisms. Overall, these observations indicate a clear mechanical and viscoelastic coupling betweenlipid domains and their host matrix, suggesting that domain formation influences membrane properties beyond local effects.

Carrillo, Jan Michael↗
DOE OSTI2026

Minimized aging of isocyanurate-based rigid cellular foams for buildings through tailored barrier facers and optimized formulation

The thermal resistivity (h·ft 2 ·°F/Btu/in.) of closed-cell rigid foam insulation materials significantly decreases over time. Diffusion-tight facers are designed to significantly enhance initial thermal resistivity and long-term thermal performance by preventing gas diffusion into the foam cells and inhibiting the escape of low thermal conductivity blowing agents. In addition to the gas diffusion property of the facer film, adhesion between the foam and the facer is crucial for achieving diffusion-tight bonding. Here, this study addresses the challenge of thermal aging by investigating how facer film properties and foam formulation influence the durability of thermal performance. A systematic evaluation was conducted to understand the effects of polymeric barrier films, surface treatments, facer coverage, and foam matrix rigidity on thermal resistivity over time. Key findings reveal that diffusion-tight facers, particularly those with metallized layers and compatible heat seal layers, significantly reduce gas exchange and improve foam-facer adhesion. The optimized system, incorporating barrier facers and a tailored polyisocyanurate foam formulation, achieved initial and aged thermal resistivity values after 200 days of approximately 8.3 and 7.4 h ft 2 ·°F/Btu/in., respectively representing only a 10 % reduction compared to a 17 % reduction observed in control samples without facers. Notably, polyurethane spray foams with facers exhibited only a 4 % reduction in thermal resistivity, compared to a 23 % decrease in control samples, demonstrating nearly six times better retention of thermal performance. This innovative facer technology presents a promising solution for reducing energy costs and represents a significant advancement in optimizing energy management for building envelopes in future technologies. This technology can also be adapted for other applications that necessitate the preservation of long-term thermal performance.

Wanasinghe, Shiwanka Vidarshi [Oak Ridge National ↗
DOE OSTI2021

Designing a Zn–Ag Catalyst Matrix and Electrolyzer System for CO 2 Conversion to CO and Beyond

CO 2 emissions can be transformed into high-added-value commodities through CO 2 electrocatalysis; however, efficient low-cost electrocatalysts are needed for global scale-up. Inspired by other emerging technologies, the authors report the development of a gas diffusion electrode containing highly dispersed Ag sites in a low-cost Zn matrix. Here, this catalyst shows unprecedented Ag mass activity for CO production: –614 mA cm –2 at 0.17 mg of Ag. Subsequent electrolyte engineering demonstrates that halide anions can further improve stability and activity of the Zn–Ag catalyst, outperforming pure Ag and Au. Membrane electrode assemblies are constructed and coupled to a microbial process that converts the CO to acetate and ethanol. Combined, these concepts present pathways to design catalysts and systems for CO 2 conversion toward sought-after products.

36 MATERIALS SCIENCE↗
DOE OSTI2016

JASMINE: a fuel rod thermal-mechanical performance's code

JASMINE, which is developed by China General Nuclear Power Corporation (CGNPC), is a code for calculating thermal-mechanical response of PWR fuel rods. The code models many physical phenomena, including heat conduction through the fuel and cladding to the coolant, cladding elastic and plastic deformation, fuel elastic deformation, fuel swelling and densification,fuel-cladding mechanical interaction, fission gas release from the fuel, rod internal pressure, cladding oxidation and hydriding. Just as most fuel rod codes, JASMINE, which is a quasi-two dimensional code, includes a thermal module, a mechanical module, a fission gas release (FGR) module, and an internal pressure module. For thermal module, the time dependent thermal conduction equation of axisymmetric cylindrical geometry, Halden's fuel thermal conductivity, thermal conductivity integration method and multi-dimension Newton-Raphson procedure are used; for the mechanical module, generalized plane strain hypothesis, cladding-fuel axial lockup model, cladding thermal stress and transfer matrix method are applied; for fission gas release module, the time dependent diffusion equation for a spherical grain, Speight-Turnbull grain surface boundary condition, and Forsberg-Massih's method are used; for the internal pressure module, the ideal gas state equation is used. The code, which is on validation stage, will be used for fuel rod design of nuclear power plants in China in a near future. So far, the preliminary validation process for pellet centerline temperature and fission gas release, which is based on fuel rod test data in FUMEX-III project, has finished. According to the validation results, JASMINE has the ability to reasonably predicts fuel behavior and performance in-pile. JASMINE has good prediction in fuel temperature, and good prediction on FGR as a whole. However, for FGR in the range 1% to 15%, JASMINE over-predicts FGR; for other range, JASMINE underestimates FGR. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device

Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Multiscale Modeling and Experimental Insights into High-Temperature Soil Biodegradation Dynamics of Semi-Crystalline Poly(Lactic Acid) Nonwoven Fabrics

This study investigates the biodegradation of semi-crystalline poly(lactic acid) (PLA) nonwovens (NWs) in soil at 58 °C using both experimental and mathematical modeling approaches. The model utilizes a system of parabolic diffusion-reaction partial differential equations (PDEs) to elucidate chemical transformations over time and in space. It accounts for phenomena such as the diffusion of water and lactic acid monomers through the polymer matrix and into the surrounding soil, along with their microbial breakdown. It also accounts for the initial PLA crystallinity and predicts its evolution in time. The model is solved numerically for a single filament, and the results were used to shed light on PLA NW transformations observed in soil over a 180-day incubation period. Various characterization techniques, including scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and Raman spectroscopy, were employed to assess morphological changes, crystallinity, and molecular changes in the NWs throughout the experiment. By comparing the experimental data with the model predictions, the hydrolysis rate coefficient was found to be 3.37 × 10 -7 s -1 , while the rate of microbial degradation of lactic acid monomers was faster, of the order of 9.63 × 10 -7 s -1 . The findings highlight the significant role of crystallinity in the biodegradation process. The PLA degradation ceases when no amorphous material remains, and the crystallinity reaches 0.8, as observed in the experiments by day 120. Furthermore, this research contributes to a deeper understanding of PLA biodegradation dynamics and offers insights for effectively managing biodegradable materials in environmental settings.

Diffusion−reaction modeling↗
DOE OSTI2015

A validation of the fibre orientation and fibre length attrition prediction for long fibre-reinforced thermoplastics

To improve the mechanical performance of polymeric parts, fibre reinforcement has established in industrial applications during the last decades. Next to the widely used Short Fibre-reinforced Thermoplastics (SFT) the use of Long Fibre-reinforced Thermoplastics (LFT) is increasingly growing. Especially for non-polar polymeric matrices like polypropylene (PP), longer fibres can significantly improve the mechanical performance. As with every kind of discontinuous fibre reinforcement the fibre orientations (FO) show a high impact on the mechanical properties. On the contrary to SFT where the local fibre length distribution (FLD) can be often neglected, for LFT the FLD show a high impact on the material’s properties and has to be taken into account in equal measure to the FOD. Recently numerical models are available in commercial filling simulation software and allow predicting both the local FOD and FLD in LFT parts. The aim of this paper is to compare i.) the FOD results and ii) the FLD results from available orientation- and fibre length attrition-models to those obtained from experimental data. The investigations are conducted by the use of different injection moulded specimens made from long glass fibre reinforced PP. In order to determine the FOD, selected part sections are examined by means of Computed Tomographic (CT) analyses. The fully three dimensional measurement of the FOD is then performed by digital image processing using grey scale correlation. The FLD results are also obtained by using digital image processing after a thermal pyrolytic separation of the polymeric matrix from the fibres. Further the FOD and the FLD are predicted by using a reduced strain closure (RSC) as well as an anisotropic rotary diffusion - reduced strain closure model (ARD-RSC) and Phelps-Tucker fibre length attrition model implemented in the commercial filling software Moldflow, Autodesk Inc., San Rafael, CA, USA.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

Kinetics of Diffusional Droplet Growth in a Liquid/Liquid Two-Phase System

We address the problem of diffusional interactions in a finite sized cluster of spherical particles for volume fractions, V(sub v) in the range 0-0.01. We determined the quasi-static monopole diffusion solution for n particles distributed at random in a continuous matrix. A global mass conservation condition is employed, obviating the need for any external boundary condition. The numerical results provide the instantaneous (snapshot) growth or shrinkage rate of each particle, precluding the need for extensive time-dependent computations. The close connection between these snapshot results and the coarsegrained kinetic constants are discussed. A square-root dependence of the deviations of the rate constants from their zero volume fraction value is found for the higher V(sub v) investigated. This behavior is consistent with predictions from diffusion Debye-Huckel screening theory. By contrast, a cube-root dependence, reported in earlier numerical studies, is found for the lower V(sub v) investigated. The roll-over region of the volume fraction where the two asymptotics merge depends on the number of particles, n, alone. A theoretical estimate for the roll-over point predicts that the corresponding V(sub v) varies as n(sup -2), in good agreement with the numerical results.

Glicksman, M. E.↗
DOE OSTI2021

ZrN coating as diffusion barrier in U(Mo) dispersion fuel systems

The control of the interaction between the U(Mo) fuel phase and the Al matrix is one of the challenges of dispersion fuel plate development for research reactors. Given the specific properties of this interaction layer, larger amounts of it in the meat could lead to a reduction of the plate mechanical integrity and thermal conductivity, eventually leading to pillowing. The SELENIUM project showed that by depositing a ZrN coating on the surface of the U(Mo) fuel particles, the amount of formed U(Mo)-Al interaction layer is limited but still present. Microstructural analysis performed on the as fabricated coating and fresh fuel plates containing ZrN coated U(Mo) dispersed in an Al matrix, revealed that the coating gets damaged during plate production. The post irradiation examinations (PIE) of the ZrN coated U(Mo) fuel plates, from the SELENIUM and SEMPER FIDELIS experiments, show how the U(Mo)-Al interaction layer is formed -only at those locations where the coating is missing or damaged -and the evolution of coating microstructure during irradiation. Finally, as a remedy, to further reduce the amount of interaction layer formed, the use of an Al-Si matrix was proposed based on the higher affinity of Si for U compared to the affinity of Al for U. PIE of a fuel plate consisting of ZrN coated U(Mo) dispersed in an Al-Si matrix irradiated in the SEMPER FIDELIS experiment, clearly demonstrates the benefit of adding Si to the matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of UV/Photo-Initiator Treatments on Enhancement of Crystallinity of Polylactide Films and Their Physicochemical Properties

Effects of UV/photo-initiator treatments on crystal formation and properties of polylactide (PLLA) films are investigated. Camphorquinone and riboflavin photo-initiator solutions in methanol are employed in the treatment of amorphous quenched PLLA films. Results from FTIR, ATR-FTIR, DSC, XRD, and SEM show evidence of crystalline domain formation dispersed throughout the film. {sup 1}H NMR and GPC results suggest that the molecular weights of the polymer slightly decrease after the treatment. This indicates that the treatment leads to a diffusion of the photo-initiators molecules through the film matrix, resulting in a low degree of PLLA chain scissions, and formation of carboxylic acid and hydroxyl polar end groups. This, in turn, induces PLLA crystallization, which imposes profound effects on surface wettability and physical and mechanical properties of the samples. The process can be applied in optimizing properties of PLLA films with shorter treatment times, compared to other methods, which is suitable for use in various fields; especially those that require specific characteristics like biomedical, packaging and environmental applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the high-temperature stability of the Al 8 Cu 3 Ce intermetallic in an additively manufactured Al-Cu-Ce-Zr alloy

High-temperature resistant eutectic Al alloys are crucial materials for lightweight and energy efficient design in the automotive and aviation industries. Additive manufacturing offers a pathway to refine eutectic microstructures and develop novel alloys with superior high-temperature strength. High-volume fraction intermetallic Al-Cu-Ce alloys have been developed to deliver high-temperature strength in combination with reduced hot-tearing susceptibility. Zr is added to provide additional strengthening via nanoscale Al 3 Zr precipitation, and to stabilize and avoid coarsening of the Al 8 Cu 3 Ce phase. However, the detailed interaction between Zr and Al 8 Cu 3 Ce remains unexplored. In this work, we show with synchrotron X-ray diffraction that laser powder bed fusion fabricated Al-Cu-Ce and Al-Cu-Ce-Zr alloys contain predominantly the Al 8 Cu 3 Ce intermetallic in the as-fabricated condition. Heat treatment of the Al-Cu-Ce alloy results in the Al 8 Cu 3 Ce → Al 8 Cu 4 Ce phase transformation. In the Al-Cu-Ce-Zr alloy, minor fractions of (Al,Cu,Si) 4 Ce and Al 2 Cu-θ are found in the as-fabricated condition, while Al 8 Cu 3 Ce remains stable during heat treatment. Atom probe microscopy quantifies intermetallic stoichiometries and reveals how Zr is enriched at the Al-matrix/Al 8 Cu 3 Ce interface acting as a diffusion barrier against solute exchange. Calibrated thermodynamic modeling underpins this as a kinetic effect. Here, a qualitative microstructural model summarizes, how Zr stabilizes Al 8 Cu 3 Ce against phase transformations and coarsening.

36 MATERIALS SCIENCE↗
DOE OSTI2020

From suppressed void growth to significant void swelling in NiCoFeCr complex concentrated solid-solution alloy

Void swelling can result in dimensional instability and undermine the safe operation of nuclear reactors. Current strategies to inhibit void swelling mainly focus on enhancing defect absorption and recombination by introducing high-density defect sinks. Complex concentrated solid-solution alloys (CSAs), including high-entropy alloys, can withstand severe radiation damage due to their inherent chemical complexity without interfaces. However, the underlying mechanisms for void suppression in CSAs are far from clear. In this research, we studied the void evolution with respect to irradiation depths, doses, and temperatures in equiatomic NiCoFeCr under 3 MeV Ni ion irradiations. At relatively low doses (16 and 54 displacements per atom, dpa), voids form mainly outside of the ion-damaged region, and void formation in the peak damage region is suppressed, leading to negligible swelling. However, with further increase of dose (86 up to 250 dpa), significant void growth occurs in the peak damage region and extended dislocation lines dominate instead of short dislocation lines and loops formed at lower doses. From 500 to 700 °C, the dislocation density decreases while dislocations grow. Although the overall void swelling increases dramatically from 500 to 580 °C at 54 dpa, void growth in the peak damage region is still suppressed. The transition from suppressed void growth to significant void swelling is attributed to dislocation evolution and local chemical inhomogeneity (enrichment of Fe/Cr in the matrix) at higher doses. Our study shows that controlling element diffusion and defect evolution through tuning chemical complexity can further enhance the swelling resistance of CSAs.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ion-Exchange Interdiffusion Model with Potential Application to Long-Term Nuclear Waste Glass Performance

Ion exchange is an integral mechanism influencing the corrosion of glasses. Due to the formation of alteration layers in aqueous conditions, it is difficult to conclusively deconvolute the process of ion exchange from other processes, principally dissolution of the glass matrix. Therefore, we have developed a method to isolate alkali diffusion that involves contacting glass coupons with a solution of 6 LiCl dissolved in functionally inert dimethyl sulfoxide. Here, we employ the method at temperatures ranging from 25 to 150 °C with various glass formulations. Glass compositions include simulant nuclear waste glasses, such as SON68 and the international simple glass (ISG), glasses in which the nature of the alkali element was varied, and glasses that contained more than one alkali element. An interdiffusion model based on Fick’s second law was developed and applied to all experiments to extract diffusion coefficients. The model expands established models of interdiffusion to the case where multiple types of alkali sites are present in the glass. Activation energies for alkali ion exchange were calculated and the results are in agreement with those obtained in glass strengthening experiments but are nearly five times higher than values reported for diffusion-controlled processes in nuclear waste glass corrosion experiments. A discussion of the root causes for this apparent discrepancy is provided. The interdiffusion model derived from laboratory experiments is expected to be useful for modeling glass corrosion in a geological repository when the silicon concentration is high.

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

DNA-PAINT Imaging with Hydrogel Imprinting and Clearing

Hydrogel-embedding is a versatile technique in fluorescence microscopy, offering stabilization, optical clearing, and the physical expansion of biological specimens. DNA-PAINT is a super-resolution microscopy approach based on the diffusion and transient binding of fluorescently labeled oligos, but its feasibility in hydrogels has not yet been explored. In this study, we demonstrate that polyacrylamide hydrogels support sufficient diffusion for effective DNA-PAINT imaging. Using acrydite-anchored oligonucleotides imprinted from patterned DNA origami nanostructures and microtubule filaments in fixed cells, we find that hydrogel embedding preserves docking strand positioning at the nanoscale. Sample clearing via protease treatment had minor structural effects on the microtubule structure and enhanced diffusion and accessibility to hydrogel-imprinted docking strands. Our work demonstrates promising potential for diffusion and binding-based fluorescence imaging applications in hydrogel-embedded samples.

DNA origami↗
DOE OSTI2015

Thermally Induced Interdiffusion and Precipitation in a Ni/Ni 3 Al System

Ordered Ni 3 Al intermetallic precipitates constitute the main hardening sources of Ni-based superalloys. Here, we report the interdiffusion and precipitation behavior in a Ni/Ni3Al model system. The deposition of Ni3Al on a pure Ni layer at 500°C generated L12-structured γ' (Ni3Al) precipitates, preferentially at the interface. After annealing at 800°C for 1 h, interdiffusion between Ni and Ni3Al layers occurred, and the γ' precipitates that grew near the parent Ni/Ni 3 Al interface are ~2.8 times larger in size than those formed in the matrix. In conclusion, Monte Carlo simulations indicate that vacancies preferentially diffuse along the Ni/Ni 3 Al interface, increasing the probability of precipitation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Operando Spectromicroscopy of Sulfur Species in Lithium-Sulfur Batteries

Here, a novel cross-sectional battery cell was developed to characterize lithium-sulfur batteries using X-ray spectromicroscopy. Chemically sensitive X-ray maps were collected operando at energies relevant to the expected sulfur species and were used to correlate changes in sulfur species with electrochemistry. Significant changes in the sulfur/carbon composite electrode were observed from cycle to cycle including rearrangement of the elemental sulfur matrix and PEO10LiTFSI binder. Polysulfide concentration and area of spatial diffusion increased with cycling, indicating that some polysulfide dissolution is irreversible, leading to polysulfide shuttle. Fitting of the maps using standard sulfur and polysulfide XANES spectra indicated that upon subsequent discharge/charge cycles, the initial sulfur concentration was not fully recovered; polysulfides and lithium sulfide remained at the cathodes with higher order polysulfides as the primary species in the region of interest. Quantification of the polysulfide concentration across the electrolyte and electrode interfaces shows that the polysulfide concentration before the first discharge and after the third charge is constant within the electrolyte, but while cycling, a significant increase in polysulfides and a gradient toward the lithium metal anode forms. Finally, this chemically and spatially sensitive characterization and analysis provides a foundation for further operando spectromicroscopy of lithium-sulfur batteries.

25 ENERGY STORAGE↗
NASA NTRS1979

Transport of majority and minority carriers in 2-micron-diameter Pt-GaAs Schottky barriers

An experimental study of small area (2-micron diameter) Pt-GaAs Schottky barrier diodes has been made, by using a wafer chip with a matrix of these diodes lying within approximately a minority carrier diffusion length of one another. Using one diode as collector and another as emitter, transistor measurements indicated that the dominant contribution to the current is the majority-carrier thermionic field emission current for large forward-bias voltage of the emitter junction (V-EB no less than about 0.4 V), whereas the smaller forward-bias (V-EB no greater than about 0.4 V) recombination in the space-charge region was most important. The minority carrier injection ratio is measurable only for large forward-bias voltages, decreasing from about 0.02 to 0.00001 as VEB increases from 0.5 to 1.0 V. The minority carrier diffusion length was measured to be about 1.3 microns. These results are of considerable significance for the understanding and optimization of the performance of these devices as classical detectors and mixers.

Chan, E. Y.↗
NASA NTRS1973

Application of diffusion barriers to the refractory fibers of tungsten, columbium, carbon and aluminum oxide

A radio frequency powered ion-plating system was used to plate protective layers of refractory oxides and carbide onto high strength fiber substrates. Subsequent overplating of these combinations with nickel and titanium was made to determine the effectiveness of such barrier layers in preventing diffusion of the overcoat metal into the fibers with consequent loss of fiber strength. Four substrates, five coatings, and two metal matrix materials were employed for a total of forty material combinations. The substrates were tungsten, niobium, NASA-Hough carbon, and Tyco sapphire. The diffusion-barrier coatings were aluminum oxide, yttrium oxide, titanium carbide, tungsten carbide with 14% cobalt addition, and zirconium carbide. The metal matrix materials were IN 600 nickel and Ti 6/4 titanium. Adhesion of the coatings to all substrates was good except for the NASA-Hough carbon, where flaking off of the oxide coatings in particular was observed.

Douglas, F. C.↗