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At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Direct and Sensitive Electrochemical Evaluation of Pramipexole Using Graphitic Carbon Nitride (gCN) Sensor

Pramipexole (PMXL) belongs to the benzothiazole class of aromatic compounds and is used in treating Parkinson’s disease; however, overdosage leads to some abnormal effects that could trigger severe side effects. Therefore, it demands a sensitive analytical tool for trace level detection. In this work, we successfully developed an electrochemical sensor for the trace level detection of PMXL, using the voltammetric method. For the analysis, graphitic carbon nitride (gCN) was opted and synthesized by using a high-temperature thermal condensation method. The synthesized nanoparticles were employed for surface characterization, using transmission electron microscopy (TEM), X-ray diffraction (XRD), and atomic force microscopy (AFM) techniques. The electrochemical characterization of the material was evaluated by using the electrochemical impedance spectroscopy (EIS) technique to evaluate the solution–electrode interface property. The cyclic voltammetry (CV) behavior of PMXL displayed an anodic peak in the forward scan, indicating that PMXL underwent electrooxidation, and an enhanced detection peak with lower detection potential was achieved for gCN-modified carbon paste electrode (gCN·CPE). The influence of different parameters on the electrochemical behavior was analyzed, revealing the diffusion governing the electrode process with an equal number of hydronium ions and electron involvement. For the fabricated gCN·CPE, good linearity range was noticed from 0.05 to 500 µM, and a lower detection limit (L D ) of 0.012 µM was achieved for the selected concentration range (0.5 to 30 µM). Selectivity of the electrode in PMXL detection was investigated by conducting an interference study, while the tablet sample analysis demonstrates the sensitive and real-time application of the electrode. The good recovery values for the analysis illustrate the efficiency of the electrode for PMXL analysis.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Comparative radiation resistance, temperature dependence and performance of diffused junction indium phosphide solar cells

Indium phosphide solar cells whose p-n junctions were processed by the open tube capped diffusion and by the closed tube uncapped diffusion of sulfur into Czochralski-grown p-type substrates are compared. Differences found in radiation resistance were attributed to the effects of increased base dopant concentration. Both sets of cells showed superior radiation resistance to that of gallium arsenide cells, in agreement with previous results. No correlation was, however, found between the open-circuit voltage and the temperature dependence of the maximum power.

Weinberg, I.↗
NASA NTRS2022

Diffusion in Melts and Magmas

Diffusion results from random motion of particles and entities. Diffusion in melts and magmas is due to thermally excited random motion of atoms, ions, and clusters, and plays a critical role in magmatic and volcanic processes. In melts and magmas, diffusion is one of the two mechanisms of mass transfer; the other being bulk flow (referred to as convection or advection). When both are present, diffusion refers to the dispersive motion relative to the mean bulk flow in a given reference frame (Richter et al. 1998). Diffusion plays critical roles in controlling magma mixing (Watson 1982; Koyaguchi 1985, 1989; Lesher 1994; Huber et al. 2009; Guo and Zhang 2020), mineral growth and dissolution rates in magmas (e.g., Watson 1982; Harrison and Watson 1983; Zhang et al. 1989; Newcombe et al. 2014; Macris et al. 2018), bubble growth and dissolution rate in magmas (Sparks 1978; Proussevitch and Sahagian 1998; Liu and Zhang 2000; Zhang 2013), and elemental and isotope fractionation during mineral 2 growth and dissolution (Jambon 1980; Richter et al. 1999, 2003; Watson and Muller 2009; Chopra et al. 2012; Watkins et al. 2014, 2017; Holycross et al. 2016, 2018). As a result, diffusion also plays an essential role in explosive volcanic eruptions and magma crystallization. Furthermore, diffusion has important applications in geospeedometry (Lasaga 1983, 1998; Zhang 1994, 2008; Trail et al. 2016; Zhang and Xu 2016). Experimental investigation of diffusion in geologically relevant silicate melts began to flourish in the 1970’s when micro-analytical measurements of diffusion profiles became available. In addition to the vast number of papers published since then, numerous books and reviews are available for diffusion in silicate melts. Hofmann et al. (1974) edited a book titled “Geochemical Transport and Kinetics” published by Carnegie Institution of Washington. This was the first landmark book summarizing the field. Lasaga and Kirkpatrick (1981) edited a book “Kinetics of Geochemical Processes” as volume 8 of the Reviews in Mineralogy (later becoming Reviews in Mineralogy and Geochemistry) series. Zhang and Cherniak (2010) edited “Diffusion in Minerals and Melts” as volume 72 of Reviews of Mineralogy and Geochemistry series, in which one chapter focused on diffusion theory, five chapters on diffusion in silicate melts (Behrens 2010; Lesher 2010; Liang 2010; Zhang and Ni 2010; Zhang et al. 2010), and other chapters were on experimental, analytical, and computational methods, and diffusion in minerals. Several textbooks covered the principles and applications of diffusion theories (Kirkaldy and Young 1987; Shewmon 1989; Cussler 1997; Lasaga 1998; Zhang 2008; Vrentas and Vrentas 2016), and two classic books covered the mathematics of diffusion (Carslaw and Jaeger 1959; Crank 1975). In preparing for this review chapter, we thought carefully about what to cover for this vast field, and decided to briefly go through the fundamentals of diffusion (more complete review can be found in Chakraborty 1995; Zhang 2008, 2010) and solutions to often-encountered 3 diffusion problems, and then focus on post-2010 diffusion studies on silicate melts and magmas. Here, melts refer to (mostly natural) silicate liquid, and magmas refer to crystal-bearing and/or bubble-bearing melts in which the continuous phase is the melt. There is a large body of work on diffusion in glasses, especially in the materials science literature, which is not covered in this review.

Youxue Zhang↗
NASA NTRS1997

Study of Buoyancy Effects in Diffusion Flames Using Rainbow Schlieren Deflectometry

Diffusion flames are extensively encountered in many domestic and industrial processes. Even after many decades of research, a complete understanding of the diffusion flame structure is not available. The structure and properties of the flames are governed by the mixing (laminar or turbulent), chemical kinetics, radiation and soot processes. Another important phenomenon that affects flame structure in normal gravity is buoyancy. The presence of buoyancy has long hindered the rational understanding of many combustion processes. In gas jet diffusion flames, buoyancy affects the structure of the shear layer, the development of fluid instabilities, and formation of the coherent structures in the near nozzle region of the gas jets. The buoyancy driven instabilities generate vorticial structures outside the flame resulting in flame flicker. The vortices also strongly interact with the small-scale structures in the jet shear layer. This affects the transitional and turbulence characteristics of the flame. For a fundamental understanding of diffusion flames it is essential to isolate the effects of buoyancy. This is the primary goal of the experiments conducted in microgravity. Previous investigations, have shown dramatic differences between the jet flames in microgravity and normal gravity. It has been observed that flames in microgravity are taller and more sooty than in normal gravity. The fuels used in these experiments were primarily hydrocarbons. In the absence of buoyancy the soot resides near the flame region, which adversely affects the entrainment of reactants. It is very important to eliminate the interference of soot on flame characteristics in microgravity. The present work, therefore, focuses on the changes in the flame structure due to buoyancy without the added complexities of heterogeneous reactions. Clean burning hydrogen is used as the fuel to avoid soot formation and minimize radiative losses. Because of the low luminosity of hydrogen flames, we use rainbow schlieren deflectometry for visualization. The visualized images are digitized for quantification.The work reported here is divided into three sections; rainbow schlieren deflectometry (RSD), microgravity experiments and sub-atmospheric pressure experiments. The first section demonstrates the application of RSD for quantitative measurements in non-reacting and reacting flow systems. A computational effort to complement the experimental work is also included. In the second section, the experiments conducted at the 2.2s NASA Lewis Drop tower facility are described. The experiments were conducted to study the behavior of laminar, transitional and turbulent hydrogen flames in microgravity. The ability of RSD technique to provide quantitative data is highlighted. The final section deals with the sub-atmospheric pressure tests, which demonstrate that buoyancy in hydrogen diffusion flames can be scaled with pressure at normal gravity.

Agrawal, Ajay K.↗
NASA NTRS1982

Stimulated plasma instability and nonlinear phenomena in the ionosphere

Several hundred topside ionograms were used to study simulated wave-particle interactions in the ionosphere. The study combined the benefits of high-frequency-resolution Alouette 2 analog sounder data with advanced digital graphics techniques. The study shows that the sounder phase can cause significant plasma heating when the plasma parameter is confined to specific ranges. The observations support the Harris instability generation process and the nonlinear Landau damping maintaining process for long-duration diffuse resonances. The observations also suggest that the so-called Q resonances have characteristics which imply that generation processes in a sounder-stimulated plasma turbulence may be involved.

Benson, R. F.↗
NASA NTRS1989

Time-dependent computational studies of flames in microgravity

The research performed at the Center for Reactive Flow and Dynamical Systems in the Laboratory for Computational Physics and Fluid Dynamics, at the Naval Research Laboratory, in support of the NASA Microgravity Science and Applications Program is described. The primary focus was on investigating fundamental questions concerning the propagation and extinction of premixed flames in Earth gravity and in microgravity environments. The approach was to use detailed time-dependent, multispecies, numerical models as tools to simulate flames in different gravity environments. The models include a detailed chemical kinetics mechanism consisting of elementary reactions among the eight reactive species involved in hydrogen combustion, coupled to algorithms for convection, thermal conduction, viscosity, molecular and thermal diffusion, and external forces. The external force, gravity, can be put in any direction relative to flame propagation and can have a range of values. A combination of one-dimensional and two-dimensional simulations was used to investigate the effects of curvature and dilution on ignition and propagation of flames, to help resolve fundamental questions on the existence of flammability limits when there are no external losses or buoyancy forces in the system, to understand the mechanism leading to cellular instability, and to study the effects of gravity on the transition to cellular structure. A flame in a microgravity environment can be extinguished without external losses, and the mechanism leading to cellular structure is not preferential diffusion but a thermo-diffusive instability. The simulations have also lead to a better understanding of the interactions between buoyancy forces and the processes leading to thermo-diffusive instability.

Oran, Elaine S.↗
DOE OSTI2025

Generalizable Porous Aromatic Framework‐Included Polymer Membranes for Diffusion‐Enhanced Gas Separations

Industrial separation processes account for 10-15% of global energy consumption. Membrane-based processes are less energy-intensive than traditional gas separation technologies; however, enhanced material separation performance and stability for numerous gas mixtures are needed for widespread industrial adoption. This work presents a generalizable strategy for preparing mixed-matrix gas separation membranes exceeding the performance upper bounds of existing polymer membranes for a wide variety of industrial gases. By incorporating robust porous aromatic framework (PAF) particles into various dense commercial polymer matrices, gas diffusivity and solubility can be enhanced. For diverse gas mixtures (e.g., CO2/N2, O2/N2, He/CH4, H2/N2, and C2H4/C2H6), the resulting composite membranes exhibit enhanced gas permeabilities-by as much as 520%-and largely unchanged selectivities even after 6 years of aging under simulated flue gas conditions. These improvements arise from the ultrahigh porosity, excellent chemical compatibility, and unique physicochemical properties of the embedded PAF particles. Functionalizing the PAFs with polyamines also enables composite membranes that achieve among the highest reported performances against plasticization, a common obstacle in commercializing gas separation membranes. Significantly, the PAF-1 particles are readily dispersible in various common membrane casting solvents, suggesting their broader utility as a filler for designing high-performance membranes for many industrial gas separations.

Uliana, Adam A↗
DOE OSTI2022

Development of a co-anneal process for double-side TOPCon precursor fabricated by ex-situ POCI3 and APCVD boron diffusion

The aim of this study was to develop a simple and industrially attractive co-anneal process to fabricate a high-quality DS-TOPCon precursor with textured n-TOPCon on front and planar p- TOPCon on rear by ex-situ POCI3 and APCVD boron diffusion. This requires only one high temperature anneal with no additional masking steps. Excellent iVOC of 733mV and iFF of ~86% were achieved after SiNX passivation on both sides, prior to contact firing. Our device modeling projects that this precursor in combination with a manufacturing-friendly poly-Si patterning technique on front can enable> 25% DS-TOPCon cells at low-cost.

APCVD↗
DOE OSTI2016

Push-pull tracer tests: Their information content and use for characterizing non-Fickian, mobile-immobile behavior: INFORMATION CONTENT OF PUSH-PULL TESTS

Path reversibility and radial symmetry are often assumed in push-pull tracer test analysis. In reality, heterogeneous flow fields mean that both assumptions are idealizations. In this paper, to understand their impact, we perform a parametric study which quantifies the scattering effects of ambient flow, local-scale dispersion, and velocity field heterogeneity on push-pull breakthrough curves and compares them to the effects of mobile-immobile mass transfer (MIMT) processes including sorption and diffusion into secondary porosity. We identify specific circumstances in which MIMT overwhelmingly determines the breakthrough curve, which may then be considered uninformative about drift and local-scale dispersion. Assuming path reversibility, we develop a continuous-time-random-walk-based interpretation framework which is flow-field-agnostic and well suited to quantifying MIMT. Adopting this perspective, we show that the radial flow assumption is often harmless: to the extent that solute paths are reversible, the breakthrough curve is uninformative about velocity field heterogeneity. Our interpretation method determines a mapping function (i.e., subordinator) from travel time in the absence of MIMT to travel time in its presence. A mathematical theory allowing this function to be directly “plugged into” an existing Laplace-domain transport model to incorporate MIMT is presented and demonstrated. Algorithms implementing the calibration are presented and applied to interpretation of data from a push-pull test performed in a heterogeneous environment. A successful four-parameter fit is obtained, of comparable fidelity to one obtained using a million-node 3-D numerical model. In conclusion, we demonstrate analytically and numerically how push-pull tests quantifying MIMT are sensitive to remobilization, but not immobilization, kinetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

X-Ray and Electron Spectroscopy of the CdS/(Ag,Cu)(In,Ga)Se 2 Interface With RbF Treatment

The chemical and electronic structure of the CdS/(Ag,Cu)(In,Ga)Se 2 (CdS/ACIGSe) interface for thin-film solar cells, involving an absorber with a bulk [Ag]/([Ag]+[Cu]) (AAC) ratio of 0.06, a state-of-the-art RbF post-deposition treatment (PDT), and a chemical-bath deposited CdS buffer layer, is studied. To gain a detailed and depth-resolved picture of the CdS/ACIGSe interface, synchrotron- and laboratory-based hard X-ray, soft X-ray, and UV photoelectron spectroscopy, inverse photoemission spectroscopy, and X-ray emission spectroscopy are combined. Compared to the bulk of the absorber, a Cu- and Ga-poor ACIGSe surface is found, with a slightly increased AAC ratio. Strong evidence of a Rb–In–Se species (possibly with some Ag) at the absorber surface is compiled, with a corresponding band gap of 2.79 ± 0.12 eV. This finding is in clear contrast to comparable Ag-free Cu(In,Ga)Se 2 absorbers with RbF-PDT. The Rb–In–Se surface species is not removed by the (wet-chemical) CdS deposition process, while some Se diffuses into the CdS layer and segregates at its surface. The CdS buffer layer shows a band gap of 2.48 ± 0.12 eV, and a cliff (≈ -0.4 eV) is determined in the conduction band alignment at the interface between the Rb–In–Se species and the CdS buffer.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Material requirements for the adoption of unconventional silicon crystal and wafer growth techniques for high-efficiency solar cells

Silicon wafers comprise approximately 40% of crystalline silicon module cost and represent an area of great technological innovation potential. Paradoxically, unconventional wafer-growth techniques have thus far failed to displace multicrystalline and Czochralski silicon, despite four decades of innovation. One of the shortcomings of most unconventional materials has been a persistent carrier lifetime deficit in comparison to established wafer technologies, which limits the device efficiency potential. In this perspective article, we review a defect-management framework that has proven successful in enabling millisecond lifetimes in kerfless and cast materials. Control of dislocations and slowly diffusing metal point defects during growth, coupled to effective control of fast-diffusing species during cell processing, is critical to enable high cell efficiencies. As a result, to accelerate the pace of novel wafer development, we discuss approaches to rapidly evaluate the device efficiency potential of unconventional wafers from injection-dependent lifetime measurements.

14 SOLAR ENERGY↗
DOE OSTI2020

Ionic Liquid–Directed Nanoporous TiNb 2 O 7 Anodes with Superior Performance for Fast–Rechargeable Lithium–Ion Batteries

Nanoporous TiNb 2 O 7 (NPTNO) material is synthesized by a sol–gel method with an ionic liquid (IL) as the nanoporous structure directing template. NPTNO exhibits a high reversible capacity of 210 mAh g –1 even at the charging rate of 50 C and an excellent cyclability of half-cell capacity retention of 74% for 1000 cycles at 5 C and LiNi 0.5 Mn 1.5 O 4 -coupled full-cell capacity retentions of 81% and 87% for 1000 cycles at 1 C and 2 C, respectively. The studies of the 1000 cycled NPTNO electrode illustrate that the IL-directed mesoporous structure can enhance the cyclability of NPTNO cells due to the alleviation of repetitive mechanical stress and volume fluctuation induced by the repetitive Li + insertion-extraction processes. The measured Li + diffusion coefficients from the galvanostatic intermittent titration technique suggest that the IL-templating strategy indeed ensures the fast rechargeability of NPTNO cells based on the fast Li + diffusion kinetics. Benefitting from the nanoporous structure, NPTNO with unhindered Li + diffusion pathways achieves a superior rate capability in the titanium-based oxide materials and the best full-cell cyclability in the TNO materials. Furthermore, the templating potential of IL is demonstrated, and the superb electrochemical performance establishes the IL-directed NPTNO as a promising anode candidate for fast-rechargeable LIBs.

25 ENERGY STORAGE↗
DOE OSTI2019

Electrolyte Gated Oxides

Electrolyte gating has the potential to generate electric fields at the surface of materials in the 10 7 -10 8 V/cm range and induce charge carriers in these materials up to 10 14 -10 15 cm -2 , making this technique very attractive for studying complex and functional oxides. Several types of processes — notably including proton diffusion and intake — can occur during charging, which makes it crucially important to consider and understand exactly how a given material is interacting with an electrolyte. We report on several of these mechanisms and how to distinguish between them.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Titanium Extraction from Spent Selective Catalytic Reduction Catalysts in a NaOH Molten-Salt System: Thermodynamic, Experimental, and Kinetic Studies

In this study, sodium hydroxide was used as an alkali reagent in roasting spent selective catalytic reduction (SCR) catalysts for titanium extraction. The thermodynamic analysis of the roasting process is discussed in terms of process design. The effects of various roasting parameters, such as the mass ratio of NaOH-to-SCR, temperature, and time, on the extraction efficiency of titanium were investigated; under the optimum parameters of 1.8:1, 550 °C, and 10 minutes, the titanium extraction yield reached 97.8 pct. The roasting kinetics of titanium extraction were also studied. The kinetics of titanium extraction follow the Avrami model, which is expressed as follows: −ln(1−x)=K{sub 0}C{sub m{sub N{sub a{sub O{sub H/m{sub S{sub C{sub R}{sup −2.012}}}}}}}}exp(−(4120/(8.314T)))t, and the overall roasting process is controlled by diffusion in the solid state, with an activation energy (E{sub a}) of 4.12 kJ/mol.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Examination of Dendritic Growth During Solidification of Ternary Alloys via a Novel Quantitative 3D Cellular Automaton Model

A three-dimensional (3D) quantitative cellular automaton (CA) model was developed to simulate dendritic growth during solidification processing of ternary alloys. A detailed method was proposed to solve solute diffusion and calculate the solid fraction for ternary alloys during solidification. The present model has been shown to accurately predict dendrite morphologies and solute distributions of both single equiaxed dendrite and columnar dendrites during solidification. The model was also used to study the influence of the concentration of a third component (Mg in the Al-Si-Mg system) on dendritic growth. With increasing Mg concentration, the steady-state dendrite tip growth velocity was shown to decrease, resulting in a shorter primary dendrite length. The 3D CA simulation results agree well with the prediction of the LGK theoretical model. Multi-columnar dendrite growth was simulated with different cooling rates. Primary and secondary dendrite morphology was shown to have little variation at low cooling rates (1.0 to 2.0 K/s) and a constant undercooling. The average secondary dendrite arm spacing was shown to decrease with the increase of cooling rate within this range. The 3D CA simulation results are in good agreement with the experimental directional solidification experiments of a commercial A356 (Al-7 wt pct Si-0.3 wt pct Mg).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Achieving Metallurgical Bonding in Aluminum/Steel Bimetallic Castings

Abstract Aluminum castings are increasingly being used in automotive powertrain and structural applications for vehicle lightweighting. Cast aluminum parts often need to be machined and joined to steel components in multi-material systems. Bimetallic components produced by casting aluminum over steel substrate are advantageous due to the elimination of machining and traditional dissimilar material joining processes. However, forming a strong metallurgical bonding during overcasting process has been challenging. In this paper, the effects of processing conditions such as substrate surface preparation, pre-heating temperature, melt conditions as well as casting design were studied by investigating the bimetallic interfaces for aluminum A319 casting alloy and a high alloy steel substrate in a sand-casting process. Zn and Al-based substrate coatings were evaluated. The experimental results suggest a metallurgical bond between aluminum and steel can be formed during the sand-casting process via high temperature diffusion with or without coatings. Al-based substrate coating prior to overcasting results in the formation of a continuous layer of intermetallics at the bimetallic interface, with large Al–Si–Fe intermetallics penetrating the cast aluminum.

Moodispaw, Michael P. (ORCID:0000000267635882)↗
DOE OSTI2016

Binding and leaching of trace elements in Portland cement pastes

Portland cement contains trace elements originating from the raw materials and the fuels used for cement production. The trace elements are bound to some extent during cement hydration. A small fraction remains dissolved in the pore solution. The dissolved fractions of antimony, barium, chromium, lead, molybdenum and vanadium were quantified in the course of hydration of four different Portland cements. The development of heavy metal concentrations signifies the relevant hydration products for the binding of heavy metals. For chromate and molybdate a substitution for sulfate in ettringite was found. Vanadium and antimony are most likely not bound in ettringite. Barium precipitates as barium sulfate. For lead no clear trends could be observed. Leaching experiments were carried out and the concentrations of the leachates were compared to pore solution concentrations to check if the solubility of the heavy metals is relevant or if the leaching process is controlled by diffusion.

36 MATERIALS SCIENCE↗