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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electrochemically Assisted Single Crystal Growth of Reduced Preyssler Polyoxometalates Decorated with M 2+ ( M = Co, Ni) and Cubane–Like Ni 4 O 4 Units

Polyoxometalates (POMs) are of great interest to the scientific community, and their reduction and nucleation have been well–established by multi–step techniques. The present study develops an electrochemical approach for simultaneous reduction and nucleation of polyoxometalate–containing solids. Herein we report crystal growth of reduced Preyssler polyoxotungstate–based (anionic formula [NaP 5 W 30 O 110 ] 14– ) new crystalline solids made of Preyssler anions interlinked by Co 2+ and Ni 2+ ions. Crystal nucleation and in situ reduction were achieved at room temperature using a two silver wire electrode setup in various aqueous solutions under constant applied potentials. The POM material was deposited on the cathode, and its structure was characterized by X–ray diffraction techniques. The primary structure type observed involves POMs decorated by disordered Co 2+ /Ni 2+ octahedra and fused into 1–D pillars by additional Co 2+ /Ni 2+ octahedra. Additionally, a secondary phase was observed in the Ni–based reactions, where reduced Preyssler anions are decorated by Ni 4 O 4 cubane–like units. To understand the electrochemical process, polarization curves of the electrolyte solutions are presented, suggesting an applied potential best suited for crystal growth. The work highlights the effectiveness of an electrochemical pathway where nucleation and simultaneous reduction of POMs can make novel reduced POM solids.

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

Probing Clustering Dynamics between Silicon and PAA or LiPAA Slurries under Processing Conditions

This work explores the complex interplay between slurry aggregation, agglomeration, and conformation (i.e., shape) of poly(acrylic acid) (PAA)- and lithiated PAA-based silicon slurries as a function of the shear rate and the resulting slurry homogeneity. These values were measured by small-angle neutron scattering (SANS) and rheology-coupled ultra-SANS at conditions relevant to battery electrode casting. Different binder solution preparation methods, either a ball milling (BM) process or a planetary centrifugal mixing (PCM) process, dramatically modify the resulting polymer dynamics and organization around a silicon material. This is due to the different energy profiles of mixing where the more violent and higher energy PCM causes extensive breakdown and reformation of the binder, which is now likely in a branched conformation, while the lower energy BM results in simply lower-molecular weight linear polymers. In conclusion, the breakdown and reorganization of the polymer structure affect silicon slurry homogeneity, which affects subsequent electrode architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Graphene Nanocomposites with High Molecular Weight Poly(ε-caprolactone) Grafts: Controlled Synthesis and Accelerated Crystallization

Grafting of high molecular weight polymers to graphitic nanoplatelets is a critical step toward the development of high performance graphene nanocomposites. However, designing such a grafting route has remained a major impediment. Herein, we report a "grafting to" synthetic pathway by which high molecular weight polymer, poly(e-caprolactone) (PCL), is tethered, at high grafting density, to highly anisotropic graphitic nanoplatelets. The efficacy of this tethering route and the resultant structural arrangements within the composite are confirmed by neutron and X-ray scattering measurements in the melt and solution phase. In the semicrystalline state, Xray analysis indicates that chain tethering onto the graphitic nanoplatelets results in conformational changes of the polymer chains, which enhance the nucleation process and aid formation of PCL crystallites. This is corroborated by the superior thermal properties of the composite, manifested in accelerated crystallization kinetics and a significant increase in the thermal degradation temperature. Lastly, in principle, this synthesis route can be extended to a variety of high molecular weight polymers, which can open new avenues to solution-based processing of graphitic nanomaterials and the fabrication of complex 3D patterned graphitic nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Directional Crystallization of Conjugated Molecules during Coating Processes

The coating of organic molecules from the solution phase can result in directional crystal growth under certain conditions, even on a smooth isotropic surface and without the need of any kind of graphoexpitaxial preparation of the substrate. Based on reviewing the results from a variety of coating techniques and coating parameters, we identified that it is crucial for the coating speed to match the growth speed of the fastest growing crystal plane to achieve a high degree of directional crystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Improved Superconducting Properties of Thick YBa{sub 2}Cu{sub 3}O{sub 7−δ} Film by Adding Amino-Rich Polyethyleneimine in Precursor Solution

Polyethyleneimine (PEI) with an amount of –NH{sub 2} groups used in precursor solution could effectively reduce Cu{sup 2+} volatilization during the pyrolysis process. Thermogravimetric analysis shows that the temperature window of low-temperature pyrolysis for precursor solution with PEI (PEI-YBCO) is widened significantly. The slower pyrolysis process can enrich Cu{sup 2+} and improve critical current density (J{sub c}) of PEI-YBCO films. The highest J{sub c} is 3.03 MA/cm{sup 2} at 77 K when the amount of PEI is 0.5 g/10 mL and the film thickness is 400 nm. Then the thickness increases from 0.4 to 2.0 μm by changing the coating times. The J{sub c} values of PEI-YBCO films decrease gradually with the thickness increase. However, the critical current (I{sub c}) can be up to 197 A/cm (at 77 K, self-field) and J{sub c} can still keep 1.68 MA/cm{sup 2} at 1.2 μm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Sensor for Measuring Hydrogen Partial Pressure in Parabolic Trough Power Plant Expansion Tanks

The National Renewable Energy Laboratory and Acciona Energy North America are working together to design and implement a process system that provides a permanent solution to the issue of hydrogen buildup at parabolic trough power plants. We are pursuing a method that selectively removes hydrogen from the expansion tanks that serve as reservoirs for the heat transfer fluid (HTF) that circulates in the collector field and power block components. Our modeling shows that removing hydrogen from the expansion tanks at a design rate reduces and maintains dissolved hydrogen in the circulating HTF to a selected target level. Our collaborative work consists of several tasks that are needed to advance this process concept to a development stage, where it is ready for implementation at a commercial power plant. Our main effort is to design and evaluate likely process-unit operations that remove hydrogen from the expansion tanks at a specified rate. Additionally, we designed and demonstrated a method and instrumentation to measure hydrogen partial pressure and concentration in the expansion-tank headspace gas. We measured hydrogen partial pressure in the headspace gas mixture using a palladium-alloy membrane, which is permeable exclusively to hydrogen. The membrane establishes a pure hydrogen gas phase that is in equilibrium with the hydrogen in the gas mixture. We designed and fabricated instrumentation, and demonstrated its effectiveness in measuring hydrogen partial pressures over a range of three orders of magnitude. Our goal is to install this instrument at the Nevada Solar One power plant and to demonstrate its effectiveness in measuring hydrogen levels in the expansion tanks under normal plant operating conditions.

14 SOLAR ENERGY↗
DOE OSTI2017

Roll-to-Roll Printed Large-Area All-Polymer Solar Cells with 5% Efficiency Based on a Low Crystallinity Conjugated Polymer Blend

The challenge of continuous printing in high-efficiency large-area organic solar cells is a key limiting factor for their widespread adoption. We present a materials design concept for achieving large-area, solution-coated all-polymer bulk heterojunction solar cells with stable phase separation morphology between the donor and acceptor. The key concept lies in inhibiting strong crystallization of donor and acceptor polymers, thus forming intermixed, low crystallinity, and mostly amorphous blends. Based on experiments using donors and acceptors with different degree of crystallinity, the results show that microphase separated donor and acceptor domain sizes are inversely proportional to the crystallinity of the conjugated polymers. This particular methodology of using low crystallinity donors and acceptors has the added benefit of forming a consistent and robust morphology that is insensitive to different processing conditions, allowing one to easily scale up the printing process from a small-scale solution shearing coater to a large-scale continuous roll-to-roll (R2R) printer. Large-area all-polymer solar cells are continuously roll-to-roll slot die printed with power conversion efficiencies of 5%, with combined cell area up to 10 cm 2 . This is among the highest efficiencies realized with R2R-coated active layer organic materials on flexible substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Speed-of-light pulses in the massless nonlinear Dirac equation with a potential

In this work, we consider the massless nonlinear Dirac (NLD) equation in 1 + 1 dimension with scalar-scalar self-interaction g 2 2 ( Ψ ¯ Ψ ) 2 in the presence of three external electromagnetic real potentials V ( x ) , a potential barrier, a constant potential, and a potential well. By solving numerically the NLD equation, we find different scenarios depending on initial conditions, namely, propagation of the initial pulse along one direction, splitting of the initial pulse into two pulses traveling in opposite directions, and focusing of two initial pulses followed by a splitting. For all considered cases, the final waves travel with the speed of light and are solutions of the massless linear Dirac equation. During these processes the charge and the energy are conserved, whereas the momentum is conserved when the solutions possess specific symmetries. For the case of the constant potential, we derive exact analytical solutions of the massless NLD equation that are also solutions of the massless linearized Dirac equation. Decay or growth of the initial pulse is also predicted from the evolution of the charge for the case of a non-zero imaginary part of the potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Solid state cathode materials for secondary magnesium-ion batteries that are compatible with magnesium metal anodes in water-free electrolyte

With high elemental abundance, large volumetric capacity, and dendrite-free metal deposition, magnesium metal anodes offer promise in beyond-lithium-ion batteries. However, the increased charge density associated with the divalent magnesium-ion (Mg{sup 2+}), relative to lithium-ion (Li{sup +}) hinders the ion-insertion and extraction processes within many materials and structures known for lithium-ion cathodes. As a result, many recent investigations incorporate known amounts of water within the electrolyte to provide temporary solvation of the Mg{sup 2+}, improving diffusion kinetics. Unfortunately with the addition of water, compatibility with magnesium metal anodes disappears due to forming an ion-insulating passivating layer. In this short review, recent advances in solid state cathode materials for rechargeable magnesium-ion batteries are highlighted, with a focus on cathode materials that do not require water contaminated electrolyte solutions for ion insertion and extraction processes. - Graphical abstract: In this short review, we present candidate materials for reversible Mg-battery cathodes that are compatible with magnesium metal in water-free electrolytes. The data suggest that soft, polarizable anions are required for reversible cycling.

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

Controlling the Morphology of PEDOT:PSS Blend Films with Pre-Deposition Solution Composition and Deposition Technique

Understanding the relationships between morphology, fabrication processes, and thermoelectric performance in conducting polymers is essential to the development of high- efficiency organic thermoelectrics as an alternative to commonly used rare metals. Altering the film fabrication process of poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) with the addition of high boiling solvents to the precast solution improves the electrical conductivity and significantly increases its Seebeck value. Neutron scattering monitors the changes in the atomic, nanoscale, and mesoscale morphologies of PEDOT:PSS thin films with the addition of dimethyl sulfoxide (DMSO) to the aqueous solution prior to film formation and with varying fabrication procedures. The neutron scattering results show a decrease in the deuterated PSS domain size along with systematic variations in PEDOT fibril assemblies in the final blend film with the addition of DMSO to the pre-deposition solution. These structural modifications indicate that the increase in conductivity of PEDOT:PSS blends with addition of DMSO reported in the literature can be ascribed to the disruption of solvated PEDOT assemblies by the DMSO, forming smaller PSS domains in the pre-deposition solution and allowing smoother film formation. These improvements are observed significantly with the addition of just 1% DMSO but continue to modestly improve with the addition of up to 5% DMSO to the PEDOT:PSS blend pre-deposition solution. The fact that the variations in the measured morphology are independent of whether the films were deposited by spin or ultrasonic spray casting methods emphasizes the crucial importance of the structure of the blend in the pre-deposition solution in determining the final thin film blend morphology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Data on Cu- and Ni-Si-Mn-rich solute clustering in a neutron irradiated austenitic stainless steel

The data presented in this article is supplementary to the research article “Phase instabilities in austenitic steels during particle bombardment at high and low dose rates” (Levine et al.). Needle-shaped samples were prepared with focused ion beam milling from a 304L stainless steel that was irradiated with fast neutrons (E 0.1 MeV) in the BOR-60 reactor at 318 °C to 47.5 dpa. Atom probe tomography (APT) experiments in voltage mode were then conducted on a Cameca LEAP 5000X HR. Atom position, range, and mass spectrum files after reconstruction with Cameca’s IVAS software are included. Cu- and Ni-Si-Mn-rich solute nanoclusters were identified and analyzed using the Open Source Characterization of APT Reconstructions (OSCAR) program. Python code for OSCAR, information on the program’s underlying algorithm, and sample output files are provided. A proximity histogram of a Ni-Si-Mn-rich cluster and a 1D density/solute concentration profile of a Cu-rich cluster are given to demonstrate OSCAR’s analytical functionalities. The provided APT dataset is valuable for benchmarking phase instabilities in neutron-irradiated austenitic stainless steels that occur at high doses. The OSCAR program can be reused to process other APT data sets where solute nanoclustering is of interest.

42 ENGINEERING↗
DOE OSTI2024

Red-QAOA: Efficient Variational Optimization through Circuit Reduction

The Quantum Approximate Optimization Algorithm (QAOA) provides a quantum solution for combinatorial optimization problems. However, the optimal parameter searching process of QAOA is greatly affected by noise, leading to non-optimal solutions. This paper introduces a novel approach to optimize QAOA by exploiting the energy landscape concentration of similar instances via graph reduction, thus addressing the effect of noise. We formalize the notion of similar instances in QAOA and develop a Simulated Annealing-based graph reduction algorithm, called Red-QAOA, to identify the most similar subgraph for efficient parameter optimization. Red-QAOA outperforms state-of-the-art Graph Neural Network (GNN) based graph pooling techniques in performance and demonstrates effectiveness on a diverse set of real-world optimization problems encompassing 3200 graphs. Red-QAOA reduced the node counts and edge counts by 28% and 37%, respectively, while maintaining a low mean square error of 2%. These enable the identification of an optimal parameter set that is closer to the ideal true optimal solution in the presence of noise. By substantially streamlining the search for QAOA parameters, our approach sets the stage for the practical application of quantum algorithms in solving complex optimization problems.

Wang, Meng↗
DOE OSTI2017

Techno-economic Analysis of Advanced Zeolite Membranes for the Concentration of Tritiated Water

This report describes the techno-economic analysis of advanced molecular sieve zeolite membranes to separate and concentrate tritiated water (HTO) from dilute HTO-bearing aqueous streams. In the first phase of this effort, several monovalent and divalent cation-exchanged silicoalumino phosphate (SAPO- 34) molecular sieve zeolite membranes were synthesized on disk supports and characterized with gas and vapor permeation measurements. In the second phase, Linde Type A (LTA) zeolite membranes were synthesized on disk and tubular supports. The pervaporation process performance was evaluated for the separation and concentration of tritiated water. Techno-economic analysis (TEA) on SAPO-34 and LTA membrane based technologies was completed. However, compared to the SAPO-34 membranes, LTA zeolite membrane performance both with respect to separation factor and permeance was superior and encouraging. LTA zeolite membranes were selected as the preferred option for comparison with the Combined Electrolysis and Catalyst Exchange (CECE) process for the concentration of tritiated water from dilute HTO-bearing aqueous solutions. It is estimated that the total energy cost to process 10 L/min of tritiated water for the membrane cascade system is substantially lower compared to the CECE process. A preliminary capital cost estimate for the membrane based system and the CECE process is also reported.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Smart Manufacturing Pathways for Industrial Decarbonization and Thermal Process Intensification

Rapid decarbonization is fast becoming the primary environmental and sustainability initiative for many economic sectors. Industry consumes more than 30 % of all primary energy in the United States and accounts for nearly 25 % of all greenhouse gas (GHG) emissions. More than 70 % of energy consumed by the industrial sector is related to thermal processes, which are also the largest contributors of carbon emissions, overwhelmingly due to the combustion of fossil fuels. Thermal process intensification (TPI) seeks to dramatically improve the energy performance of thermal systems through technology pillars focusing on alternative energy sources and processes, supplemental technologies, and waste heat management. The impacts of TPI have significant overlap with the goals of industrial decarbonization (ID) that seeks to phase out all GHG emissions from industrial activities. Emerging supplemental technologies such as smart manufacturing (SM) and the industrial internet of things (IoT) enable significant opportunities for the optimization of manufacturing processes. Combining strategies for TPI and ID with SM and IoT can open and enhance existing opportunities for saving time and energy via approaches such as tighter control of temperature zones, better adjustment of thermal systems for variations in production levels and feedstock properties, and increased process throughput. Data collected by smart processes will also enable new advanced solutions such as digital twins and machine learning algorithms to further improve thermal system savings. Herein, this paper examines the individual pathways of TPI, ID, and SM and how the combination of all three can accelerate energy and GHG reductions.

42 ENGINEERING↗
DOE OSTI2021

Irradiation-Driven Restructuring of UO 2 Thin Films: Amorphization and Crystallization

Combustion synthesis in uranyl nitrate–acetylacetone–2-methoxyethanol solutions was used to deposit thin UO 2 films on aluminum substrates to investigate the irradiation-induced restructuring processes. Thermal analysis revealed that the combustion reactions in these solutions are initiated at ~160 °C. The heat released during the process and the subsequent brief annealing at 400 °C allow the deposition of polycrystalline films with 5–10 nm UO 2 grains. The use of multiple deposition cycles enables tuning of the film thicknesses in the 35–260 nm range. Irradiation with Ar 2+ ions (1.7 MeV energy and a fluence of up to 1 × 10 17 ions/cm 2 ) is utilized to generate a uniform distribution of atomic displacements within the films. X-ray fluorescence (XRF) and alpha-particle emission spectroscopy showed that the films were stable under irradiation and did not undergo sputtering degradation. X-ray photoelectron spectroscopy (XPS) showed that the stoichiometry and uranium ionic concentrations remain stable during irradiation. The high-resolution electron microscopy imaging and electron diffraction analysis demonstrated that at the early stages of irradiation (below 1 × 10 16 ion/cm 2 ) UO 2 films show complete amorphization and beam-induced densification (sintering), resulting in a pore-free disordered film. Prolonged irradiation (5 × 10 16 ion/cm 2 ) is shown to trigger a crystallization process at the surface of the films that moves toward the UO 2 /Al interface, converting the entire amorphous material into a highly crystalline film. This work reports on an entirely different radiation-induced restructuring of the nanoscale UO 2 compared to the coarse-grained counterpart. The preparation of thin UO 2 films deposited on Al substrates fills an area of national need within the stockpile stewardship program of the National Nuclear Security Administration and fundamental research with actinides. Here, the method reported in this work produces pure, robust, and uniform thin-film actinide targets for nuclear science measurements

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

Modeling Equilibrium Solid–Liquid Interfaces under Effective Constant Chemical Potential Using Machine Learning Interatomic Potentials

The chemical potential (μ) of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot maintain constant chemical potential with reference to a targeted concentration or chemical potential under nonequilibrium or dynamic conditions, as solute species can migrate to the interface and deplete (or enrich) the bulk due to solute-interface interactions. In this study, we introduce a simple and computationally efficient approach named iterative quasi-constant chemical potential molecular dynamics (iqCμMD) simulation, which helps simulate targeted molar concentrations of species in solution. iqCμMD overcomes the limitations of conventional MD by adjusting the number of species in the solution to reach a target bulk concentration (chemical potential), which allows simulation of the interface under the bulk conditions comparable to experiment. We demonstrate our approach using machine learning interatomic potential (MLIP)-based MD simulations of the Na 2 SO 4,aq –graphene interface, and to show the transferability of our approach, we also perform classical force field-based MD simulations of NaCl aq –air and NaCl aq –graphite interfaces, which produce comparable results to previous CμMD simulations. Our results also show that the iqCμMD approach efficiently achieves the desired bulk ion concentration within two iterations, and by utilizing MLIPs, we can achieve converged results using relatively small-scale simulations compared to previous CμMD simulations. By combining iqCμMD with MLIP-driven simulations, solid–liquid interfaces can be modeled under an effective constant chemical potential with DFT-level accuracy. Here, we show that iqCμMD offers a robust and simple computational framework for constant chemical potential simulations, as its only requirement is to be able to converge interfacial simulations with a measurable bulk region.

Chemical structure↗
DOE OSTI2021

Manipulation and statistical analysis of the fluid flow of polymer semiconductor solutions during meniscus-guided coating

Recent work in structure–processing relationships of polymer semiconductors have demonstrated the versatility and control of thin-film microstructure offered by meniscusguided coating (MGC) techniques. Here, we analyze the qualitative and quantitative aspects of solution shearing, a model MGC method, using coating blades augmented with arrays of pillars. The pillars induce local regions of high strain rates—both shear and extensional—not otherwise possible with unmodified blades, and we use fluid mechanical simulations to model and study a variety of pillar spacings and densities. We then perform a statistical analysis of 130 simulation variables to find correlations with three dependent variables of interest: thin-film degree of crystallinity and transistor field-effect mobilities for charge-transport parallel (Μ para ) and perpendicular (Μ perp ) to the coating direction. Our study suggests that simple fluid mechanical models can reproduce substantive correlations between the induced fluid flow and important performance metrics, providing a methodology for optimizing blade design.

36 MATERIALS SCIENCE↗