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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Electrochemical Characterization of Certain Mg-Based Alloys in Artificial Perspiration Biofluid for Consumer and Industrial Applications

The weight reduction of numerous consumer electronic devices is of increasing importance. In this respect, ultra-light magnesium alloys have attracted more attention to be used as frame materials. Nevertheless, Mg alloys are of intrinsically poor corrosion resistance, especially in chloride ion-containing environments. Human perspiration fluid with a relatively high chloride ions content (~ 0.14 M) comes in contact with a number of consumer products resulting in a variety of undesirable effects such as malfunction and corrosion. Based on that, the present work addresses the corrosion behavior of five AZ-Mg alloys including AZ91D, AZ80E, AZ31, AM60 and AXJ530 in artificial perspiration biofluid at human body temperature of 37 °C. The study is performed using electrochemical impedance spectroscopy and potentiodynamic polarization techniques supported by surface morphological and EDX spectra examinations. The surface layer total resistance value (R{sub T}) estimated from the analysis of obtained impedance data after 12-h exposure period reveals that durability of our tested samples increases in the following sequence: AZ80 > AZ91 > AZ31 > AM60 > AXJ530 > Mg (control). AZ80E alloy at top of this sequence points to its significantly high anti-corrosion performance in artificial perspiration biofluid and thus can be the best Mg materials of choice for many housing consumer electronic products. This outcome is in consistence with the corrosion rate (P{sub i} in mm y{sup −1}) trend as derived from the potentiodynamic polarization data that decreases in the following order: AZ80 (0.25) < AZ91 (0.49) < AZ31 (1.03) < AM60 (1.23) < AXJ530 (5.36) < Mg (5.98). Both FE-SEM images and EDX analyses further confirm these experimentally electrochemical findings.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Leveraging generative AI for urban digital twins: a scoping review on the autonomous generation of urban data, scenarios, designs, and 3D city models for smart city advancement

The digital transformation of modern cities by integrating advanced information, communication, and computing technologies has marked the epoch of data-driven smart city applications for efficient and sustainable urban management. Despite their effectiveness, these applications often rely on massive amounts of high-dimensional and multi-domain data for monitoring and characterizing different urban sub-systems, presenting challenges in application areas that are limited by data quality and availability, as well as costly efforts for generating urban scenarios and design alternatives. As an emerging research area in deep learning, Generative Artificial Intelligence (GenAI) models have demonstrated their unique values in content generation. This paper aims to explore the innovative integration of GenAI techniques and urban digital twins to address challenges in the planning and management of built environments with focuses on various urban sub-systems, such as transportation, energy, water, and building and infrastructure. The survey starts with the introduction of cutting-edge generative AI models, such as the Generative Adversarial Networks (GAN), Variational Autoencoders (VAEs), Generative Pre-trained Transformer (GPT), followed by a scoping review of the existing urban science applications that leverage the intelligent and autonomous capability of these techniques to facilitate the research, operations, and management of critical urban subsystems, as well as the holistic planning and design of the built environment. Based on the review, we discuss potential opportunities and technical strategies that integrate GenAI models into the next-generation urban digital twins for more intelligent, scalable, and automated smart city development and management.

3D city modeling↗
DOE OSTI2025

Microwave-driven synthesis and modification of nanocarbons and hybrids in liquid and solid phases

Over the past 20 years, nanocarbons have become more significant as nanostructured fillers in composites and, more recently, as functional elements in a brand-new class of hybrid materials. Microwave-assisted synthesis and processing is a burgeoning subject matter in materials research with significant strides in the realm of nanocarbon during the last decade. Here, the review examines recent approaches to producing various nanocarbons using microwaves as energy sources, the characterization of such materials for various applications, and their results. The underlying factors supporting the increased performance of such materials or their composites are analyzed and reaction mechanisms are presented wherever necessary. In particular, the recently developed and verified approaches to produce porous carbon materials, CNTs and fibers, carbon nanospheres, carbon dots, CQDs, reduced graphene oxide, nanocarbon hybrid materials, and the purification and modification of CNTs are discussed. The reduction of graphene oxide and the preparation of graphene derivative hybrids using solid-state and liquid-state routes such as polyopl, mixed solvents, ionic liquids, and microwave-assisted hydrothermal/solvothermal methods are analyzed in detail. In addition, the principles of microwave heating in liquid and solid states, the use of metals particles as arcing agents or catalysts, and carbonaceous materials as internal or external susceptors during synthesis and modifications are presented in detail.

25 ENERGY STORAGE↗
DOE OSTI2017

Girsanov's transformation based variance reduced Monte Carlo simulation schemes for reliability estimation in nonlinear stochastic dynamics

The study considers the problem of simulation based time variant reliability analysis of nonlinear randomly excited dynamical systems. Attention is focused on importance sampling strategies based on the application of Girsanov's transformation method. Controls which minimize the distance function, as in the first order reliability method (FORM), are shown to minimize a bound on the sampling variance of the estimator for the probability of failure. Two schemes based on the application of calculus of variations for selecting control signals are proposed: the first obtains the control force as the solution of a two-point nonlinear boundary value problem, and, the second explores the application of the Volterra series in characterizing the controls. The relative merits of these schemes, vis-à-vis the method based on ideas from the FORM, are discussed. Illustrative examples, involving archetypal single degree of freedom (dof) nonlinear oscillators, and a multi-degree of freedom nonlinear dynamical system, are presented. The credentials of the proposed procedures are established by comparing the solutions with pertinent results from direct Monte Carlo simulations. - Highlights: • The distance minimizing control forces minimize a bound on the sampling variance. • Establishing Girsanov controls via solution of a two-point boundary value problem. • Girsanov controls via Volterra's series representation for the transfer functions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Understanding the structural and morphological effects of synthesis route on NpO 2

The availability of actinide standard materials for use in nuclear safeguard applications is critical, as is thorough characterization thereof. Although accurate trace element compositions and isotopic considerations are paramount for deployment of reference standards, structural characterization is also essential towards accurately describing the chemical form and potential matrix effects in candidate materials. Here, to this end, samples of NpO 2 were synthesized via a direct denitration (DD) method and probed with powder X-ray diffraction (PXRD), Raman spectroscopy, and scanning electron microscopy (SEM) for structural and morphological characterization and comparison with NpO 2 materials produced via modified direct denitration (MDD). PXRD confirmed the bulk identity of NpO 2 , and no additional phases were identified using this method. Analysis of Raman data collected using a 532 nm excitation wavelength indicates that samples are mostly phase pure; however, some variability in spectral features is observed. Analysis of additional spectroscopic data collected with a 785 nm excitation wavelength revealed variability in the relative intensity of spectral features. Raman spectroscopy indicates that the sample is primarily NpO 2 ; however, additional signals indicate possible structural disorder, oxidized species, or potential contributions from other Np phases. To further investigate the possibility of additional phase contributions within the sample of NpO 2 , Raman spectroscopic mapping was employed to examine the homogeneity of the sample produced via DD. From this analysis, we determined that despite variability in the intensity of Raman-active vibrational modes, consistent spectra are obtained throughout the area of the sample investigated. SEM images show aggregates with variable sizes and shapes, with rounded, primary particles possessing an average diameter of approximately 100 nm. Comparison of the results of these multimodal analyses to the literature indicates that the crystal chemical, spectroscopic, and microstructural properties of NpO 2 vary based on synthesis method, even if X-ray diffraction data indicate that the bulk phase is NpO 2 .

Direct denitration↗
DOE OSTI2025

High-resolution spectroscopy of uranium laser-produced plasma using saturated absorption spectroscopy

High-resolution spectroscopy of laser ablation plumes or laser-produced plasmas (LPPs) is valuable for various applications, including measuring crowded spectral features, determining spectroscopic constants, characterizing plasmas, and performing isotopic analysis. However, various line broadening mechanisms in plasmas limit its use for several applications. Here, in this study, we present the use of saturated absorption spectroscopy (SAS) for Doppler-free linewidth analysis in a uranium LPP. We demonstrate that SAS is effective in obtaining Doppler-free Lamb dip profiles with linewidths on the order of ≤ 20 MHz. The effects of saturation on the Doppler-broadened absorption and Lamb dip profiles at different pressures and probe intensities are quantified, and their impact on measurements of plasma properties is discussed. Finally, we show that the linewidths of the Lamb dips can be used for quantitative estimates of pressure and natural broadening in the plasma.

Absorption spectroscopy↗
DOE OSTI2021

Acoustics at the nanoscale (nanoacoustics): A comprehensive literature review. Part I: Materials, devices and selected applications

We report in the past decade, acoustics at the nanoscale (i.e., nanoacoustics) has evolved rapidly with continuous and substantial expansion of capabilities and refinement of techniques. Motivated by research innovations in the last decade, for the first time, recent advancements of acoustics-associated nanomaterials/nanostructures and nanodevices for different applications are outlined in this comprehensive review, which is written in two parts. As part I of this two-part review, firstly, active and passive nanomaterials and nanostructures for acoustics are presented. Following that, representative applications of nanoacoustics including material property characterization, nanomaterial/nanostructure manipulation, and sensing, are discussed in detail. Finally, a summary is presented with point of views on the current challenges and potential solutions in this burgeoning field.

42 ENGINEERING↗
DOE OSTI2019

Evaluation of nano/submicro pores in suspension plasma sprayed YSZ coatings

Nano-submicro pores could considerably influence the coating performances and thus should be carefully designed for the intended applications. However, it is challenging to characterize accurately such small pores in coatings. In this study, YSZ coatings were firstly manufactured by suspension plasma spray (SPS) and the nano-submicro pores in as-prepared coatings were investigated using Ultra-small-angle X-ray scattering (USAXS). Afterwards, a multivariate analysis on the effect of five different process parameters was carried out. The two main results showed that: 1) the nano-submicro pores content in coatings has a negative correlation with suspension mass load and powder size, and a positive correlation with spray distance, spray step, and substrate surface roughness; 2) suspension mass load is the main factor affecting the content of nano-submicro pores. Then, a mathematical model for the prediction of nanosubmicro pores was developed, and the control of nano-submicro pores content by using the predictive model was presented. Finally, the sintering effect on the evolution of nano-submicro pores was studied using USAXS as well.

36 MATERIALS SCIENCE↗
DOE OSTI2017

The state of advanced measurement and verification technology and industry application

With the expansion of advanced metering and increased use of energy analytics tools, the energy efficiency community has begun to explore the application of advanced measurement and verification (or ‘M & V 2.0') technologies. Current literature recognizes their promise, but does not offer in-depth assessment of technical underpinnings. Here, this paper assesses the state of the technology and its application. Sixteen commercially available technologies were characterized and combined with a national review of their use.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Fabrication of phosphonic acid films on nitinol nanoparticles by dynamic covalent assembly

Nitinol (NiTi) nanoparticles are a valuable metal alloy due to many unique properties that allow for medical applications. NiTi nanoparticles have the potential to form nanofluids, which can advance the thermal conductivity of fluids by controlling the surface functionalization through chemical attachment of organic acids to the surface to form self-assembled alkylphosphonate films. In this study, phosphonic functional head groups such as 16-phosphonohexadecanoic acid, octadecylphosphonic acid, and 12-aminododecylphosphonic acid were used to form an ordered and strongly chemically bounded film on the NiTi nanopowder. The surface of the NiTi nanoparticles was modified in order to tailor the chemical and physical properties to the desired application. The modified NiTi nanoparticles were characterized using infrared spectroscopy, powder X-ray diffraction, X-ray photoelectron spectroscopy, and 31 P solid-state nuclear magnetic resonance. The interfacial bonding was identified by spectroscopic data suggesting the phosphonic head group adsorbs in a mixed bidentate/monodentate binding motif on the NiTi nanoparticles. Dynamic light scattering and scanning electron microscopy-energy dispersive X-ray spectroscopy revealed the particle sizes. Differential scanning calorimetry was used to examine the phase transitions. Zeta potential determination as a function of pH was examined to investigate the surface properties of charged nanoparticles. In conclusion, the influence of environmental stability of the surface modifications was also assessed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structure and Hydration of Highly-Branched, Monodisperse Phytoglycogen Nanoparticles

Phytoglycogen is a naturally occurring polysaccharide nanoparticle made up of extensively branched glucose monomers. It has a number of unusual and advantageous properties, such as high water retention, low viscosity, and high stability in water, which make this biomaterial a promising candidate for a wide variety of applications. For this paper, we have characterized the structure and hydration of aqueous dispersions of phytoglycogen nanoparticles using neutron scattering. Small angle neutron scattering results suggest that the phytoglycogen nanoparticles behave similar to hard sphere colloids and are hydrated by a large number of water molecules (each nanoparticle contains between 250% and 285% of its mass in water). This suggests that phytoglycogen is an ideal sample in which to study the dynamics of hydration water. To this end, we used quasielastic neutron scattering (QENS) to provide an independent and consistent measure of the hydration number, and to estimate the retardation factor (or degree of water slow-down) for hydration water translational motions. These data demonstrate a length-scale dependence in the measured retardation factors that clarifies the origin of discrepancies between retardation factor values reported for hydration water using different experimental techniques. Finally, the present approach can be generalized to other systems containing nanoconfined water.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Enhancement of Conjugated Polymer Microstructure and Mixed-Conducting Properties via Chalcogenophene Heteroatom Substitution

Heteroatom substitution is a powerful tool to tune the intra- and intermolecular structure of conjugated polymers as well as their resulting optoelectronic and electrochemical properties. Here, a series of oligoethylene glycol bithiophene chalcogenophene polymers (p(g3T2-X)) with systematically varied furan, thiophene, selenophene, and tellurophene comonomers have been synthesized for mixed ionic-electronic conducting applications. Their microstructures have been thoroughly characterized ex situ and in situ with X-ray scattering, and their mixed conducting properties have been probed in electrochemical transistor testbeds. Chalcogenophene heteroatom choice was found to clearly dictate the polymer microstructure (crystallite dimensionality and orientation) and tune mixed conducting properties. Proceeding down Group 16, from O to Se systematically directed the molecular ordering of 2D polymer crystallites from face-on (O) to mixed (S) to edge-on (Se) orientations, with Te driving the polymer to form well-oriented edge-on 3D crystallites. Heteroatom dictated crystallite quality, and orientation tuned relative ionic transport by 2 orders of magnitude. Hole mobility (μ hole ) and mixed conducting figure of merit (μC*) were each tuned over an order of magnitude depending on heteroatom choice, with the Te-containing polymer reaching μ hole = 3.60 cm 2 V –1 s –1 and μC* = 483 F cm –1 V –1 s –1 , due to improved molecular ordering. Insights from this polymer series highlight target microstructures for enhanced mixed conduction in future conjugated polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A Strategy to Stabilize Kesterite CZTS for High-Performance Solar Cells

Cu 2 ZnSnS 4–x Se x (CZTS) is an important semiconductor with significant potential for applications in the next generation of solar cells. CZTS has an optimal band gap (~1.5 eV) and contains no expensive or toxic elements. However, CZTS-based solar cells suffer from low efficiency because of poor crystal quality, which is partly caused by secondary phase formation during synthesis. In this work, we use density functional theory+U calculations to systematically investigate the stabilities of three CZTS phases: kesterite, stannite, and wurtzite. In agreement with previous experiment and theory, we confirm that these three phases have very similar formation energies. This finding is consistent with the known difficulties in synthesizing pure kesterite CZTS, the phase that is desirable for photovoltaic applications. To overcome this problem, we characterize surfaces and interfaces of CZTS and are able to identify certain “beneficial surfaces” that could be exploited to potentially provide extra stability for the kesterite phase. We propose the zinc blende ZnS (001) surface as a substrate to induce formation of these beneficial surfaces and to stabilize the kesterite phase, thereby serving as an effective crystallization template for the fabrication of high-performance CZTS solar cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Compressive Creep of Polymer Electrolyte Membranes: A Case Study for Electrolyzers

For proton-exchange membrane (PEM) water electrolyzers to be commercially feasible, PEMs must perform over long lifetimes in liquid environments under compression while maintaining mechanical stability. A hydrated environment, while inherent for operation and conductivity, undermines PEM stability. Mechanical stability of PEMs is commonly characterized in tension, which is not applicable to electrolyzers, wherein PEMs could undergo high pressures. In this study, a compression creep procedure is developed using a custom-designed setup to monitor creep response of hydrated PEMs. Furthermore, our results show that PEMs exhibit continuous creep response under compression over 24 h, with a dependence on the applied pressure and hydration state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Benchmarking Bicontinuous Nanospheres against Polymersomes for in Vivo Biodistribution and Dual Intracellular Delivery of Lipophilic and Water-Soluble Payloads

Bicontinuous nanospheres (BCNs) are polymeric analogs to lipid cubosomes, possessing cubic liquid crystalline phases with high internal surface area, aqueous channels for loading hydrophilic molecules, and high hydrophobic volume for lipophilic payloads. Primarily due to difficulties in scalable and consistent fabrication, neither controlled delivery of payloads via BCNs nor their organ or cellular biodistributions following in vivo administration have been demonstrated or characterized. We have recently validated flash nanoprecipitation as a rapid method of assembling uniform monodisperse 200–300 nm diameter BCNs from poly(ethylene glycol)-$b$-poly(propylene sulfide) (PEG-$b$-PPS) co-polymers. In this work, we compare these BCNs both in vitro and in vivo to 100 nm PEG-$b$-PPS polymersomes (PSs), which have been well characterized as nanocarriers for controlled delivery applications. Using a small molecule fluorophore and a fluorescently tagged protein as respective lipophilic and water-soluble model cargos, we demonstrate that BCNs can achieve significantly higher encapsulation efficiencies for both payloads on a per unit mass basis. At time points of 4 and 24 h after intravenous administration to mice, we found significant differences in organ-level uptake between BCNs and PSs, with BCNs showing reduced accumulation in the liver and increased uptake in the spleen. Despite these organ-level differences, BCNs and PSs displayed strikingly similar uptake profiles by immune cell populations in vitro and in the liver, spleen, and blood, as assayed by flow cytometry. In conclusion, we have found PEG-$b$-PPS BCNs to be well suited for dual loading and delivery of molecular payloads, with a favorable organ biodistribution and high cell uptake by therapeutically relevant immune cell populations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Band Edge Energetics of Heterostructured Nanorods: Photoemission Spectroscopy and Waveguide Spectroelectrochemistry of Au-Tipped CdSe Nanorod Monolayers

Conduction and valence band energies ( E CB , E VB ) for CdSe nanorods (NRs) functionalized with Au nanoparticle (NP) tips are reported here, referenced to the vacuum scale. We use (a) UV photoemission spectroscopy (UPS) to measure E VB for NR films, utilizing advanced approaches to secondary electron background correction, satellite removal to enhance spectral contrast, and correction for shifts in local vacuum levels; and (b) waveguide-based spectroelectrochemistry to measure E CB from onset potentials for electron injection into NR films tethered to ITO. For untipped CdSe NRs, both approaches show E VB = 5.9–6.1 eV and E CB = 4.1–4.3 eV. Addition of Au tips alters the NR band edge energies and introduces midgap states, in ways that are predicted to influence the efficiency of these nanomaterials as photoelectrocatalysts. UPS results show that Au tipping shifts E VB closer to vacuum by up to 0.4 eV, shifts the apparent Fermi energy toward the middle of the band gap, and introduces additional states above E VB . Spectroelectrochemical results determine these trends: Au tipping shifts E CB closer to vacuum, by 0.4–0.6 eV, and introduces midgap states below E CB , which are assigned as metal–semiconductor interface (MSI) states. Characterization of these band edge energies and understanding the origins of MSI states is needed to design energy conversion systems with proper band alignment between the light absorbing NR, the NP catalyst, and solution electron donors and acceptors. Furthermore, the complementary characterization protocols presented here should be applicable to a wide variety of thin films of heterogeneous photoactive nanomaterials, aiding in the identification of the most promising material combinations for photoelectrochemical energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗