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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

In situ investigation of the formation and metastability of formamidinium lead tri-iodide perovskite solar cells

Organic–inorganic perovskites have emerged as an important class of next generation solar cells due to their remarkably low cost, band gap, and sub-900 nm absorption onset. Here, we show a series of in situ observations inside electron microscopes and X-ray diffractometers under device-relevant synthesis conditions focused on revealing the crystallization process of the formamidinium lead-triiodide perovskite at the optimum temperature of 175 °C. Direct in situ observations of the structure and chemistry over relevant spatial, temporal, and temperature scales enabled identification of key perovskite formation and degradation mechanisms related to grain evolution and interface chemistry. The lead composition was observed to fluctuate at grain boundaries, indicating a mobile lead-containing species, a process found to be partially reversible at a key temperature of 175 °C. Using low energy electron microscopy and valence electron energy loss spectroscopy, lead is found to be bonded in the grain interior with iodine in a tetrahedral configuration. At the grain boundaries, the binding energy associated with lead is consequently shifted by nearly 2 eV and a doublet peak is resolved due presumably to a greater degree of hybridization and the potential for several different bonding configurations. At the grain boundaries there is adsorption of hydrogen and OH¯ ions as a result of residual water vapor trapped as a non-crystalline material during formation. Lastly, insights into the relevant formation and decomposition reactions of formamidinium lead iodide at low to high temperatures, observed metastabilities, and relationship with the photovoltaic performance were obtained and used to optimize device processing resulting in conversion efficiencies of up to 17.09% within the stability period of the devices.

14 SOLAR ENERGY↗
DOE OSTI2018

Citrate stabilized gold nanoparticles interfere with amyloid fibril formation: D76N and ΔN6 β2-microglobulin variants

Here, protein aggregation including the formation of dimers and multimers in solution, underlies an array of human diseases such as systemic amyloidosis which is a fatal disease caused by misfolding of native globular proteins damaging the structure and function of affected organs. Different kind of interactors can interfere with the formation of protein dimers and multimers in solution. A very special class of interactors are nanoparticles thanks to the extremely efficient extension of their interaction surface. In particular citrate-coated gold nanoparticles (cit-AuNPs) were recently investigated with amyloidogenic protein β 2 -microglobulin (β 2 m). Here we present the computational studies on two challenging models known for their enhanced amyloidogenic propensity, namely ΔN6 and D76N β 2 m naturally occurring variants, and disclose the role of cit-AuNPs on their fibrillogenesis. The proposed interaction mechanism lies in the interference of the cit-AuNPs with the protein dimers at the early stages of aggregation, that induces dimer disassembling. As a consequence, natural fibril formation can be inhibited. Relying on the comparison between atomistic simulations at multiple levels (enhanced sampling molecular dynamics and Brownian dynamics) and protein structural characterisation by NMR, we demonstrate that the cit-AuNPs interactors are able to inhibit protein dimer assembling. As a consequence, the natural fibril formation is also inhibited, as found in experiment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Spectroscopic characterization of a new Re(i) tricarbonyl complex with a thiosemicarbazone derivative: towards sensing and electrocatalytic applications

This work describes the preparation of a new thiosemicarbazone derivative, (Z)- N -ethyl-2-(6-oxo-1,10-phenanthrolin-5(6 H )-ylidene)hydrazinecarbothioamide (phet) and its respective Re( I ) tricarbonyl chloro complex, fac -[ReCl(CO) 3 (phet)]. The spectroscopic, photophysical and electrochemical properties of the new complex were fully investigated through steady state and time-resolved techniques along with computational calculations. In fac -[ReCl(CO) 3 (phet)], the new ligand is coordinated to the metal center through the pyridyl rings of the phenanthroline moiety. The unbound electron pairs in the S atom of the bending thiosemicarbazone group induce new low energy lying electronic transitions. Consequently, enhanced visible light absorption up to 550 nm is observed in acetonitrile due to the overlap between MLCT Re→phet and IL phet(n→π*) transitions. The absorption bands and emission quantum yields of fac -[ReCl(CO) 3 (phet)] are sensitive to proton concentration due to an acid-basic equilibrium in the N atoms of the thiosemicarbazone. Proton dissociation constants of 10.0 ± 0.1 and 11.4 ± 0.2 were determined respectively for the ground and excited states of the new complex. Spectral changes could also be observed in the presence of Zn 2+ cations which can be further explored for sensing applications. The electrochemical behavior of the new complex was studied in detail, revealing up to four one electron reduction processes in the range from 0 to -2.4 V vs. Fc + /Fc. With support of DFT calculations, the first three processes are ascribed to the reduction of the coordinated phet ligand followed by the Re I/0 reduction and consequent Cl - release. Furthermore, the new complex was able to act as an electrocatalyst for CO 2 reduction into CO ( E onset = -1.92 V vs. Fc + /Fc), with a turnover frequency of 2.81 s -1 and turnover number of 24 ± 1 in anhydrous acetonitrile, being the first Re( I ) tricarbonyl complex with a thiosemicarbazone derivative described for this goal. The detailed characterization carried out here can drive the development of new Re( I )-thiosemicarbazone derivatives for different applications.

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

Harnessing biological applications of quantum materials: opportunities and precautions

Since the discovery of graphene, research on two-dimensional (2D) quantum materials has generated a plethora of novel materials with the potential to significantly change our lives. Owing to their unique quantum, electronic, and excitonic properties, biosensing and bio-imaging are two specific areas where these quantum materials have started to make a large impact. This article provides a holistic overview into the properties, synthesis methods, biological applications, and toxicology studies of commonly studied quantum materials. Recent research into the biological applications of graphene and transition metal dichalcogenides is highlighted and their unique electronic properties are explored. Though tremendous research is generated in discovering new 2D materials, toxicology studies in the area are lacking. Historically, toxicology studies have lagged significantly behind new material discovery often with dire consequences. The product development cycle of polymeric materials is a testament to the negative consequences of having a reactionary approach to toxicology. With 2D materials set to become a widespread part of everyday life in the near future, we comment on the need for a proactive approach to examining and understanding their toxicology.

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

Ion beam-induced bending of TiO 2 nanowires with bead-like and prismatic shapes

Ion beam irradiation is a promising method to manipulate the composition and shape of nanowires. It causes the formation of crystal defects like vacancies and dislocations, and consequently, a volume expansion within the irradiated region, giving rise to the nanowire bending. The bending effect has been extensively discussed within nanowires with different diameters under ion beams with varying energies and ion fluences. However, the behaviors of nanowires with complicated shapes, which may have non-uniform irradiated regions due to the changing angle of incidence and shadowing effect, have remained largely unknown. Herein, the structural changes and bending of TiO 2 nanowires with both bead-like and prismatic shapes are investigated under a Ga + ion beam. The multi-faceted morphology, and consequently, varying angles of incidence, result in inhomogeneous irradiation and volume expansion. As a result, significant bending is only observed in prismatic nanowires. Since irradiation is confined within the half of nanowires facing the ion beam, the bending of nanowires is reversible by changing the direction of the ion beam. In order to provide insights into the tailoring composition and morphology of nanowires, we anticipate that this finding can establish the beam analog at the nanoscale, the bending of which can be tuned by ion irradiation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Modeling diurnal and annual ethylene generation from solar-driven electrochemical CO 2 reduction devices

Integrated solar fuels devices for CO 2 reduction (CO 2 R) are a promising technology class towards reducing carbon emissions. Designing integrated CO 2 R solar fuels devices requires careful co-design of electrochemical and photovoltaic components as well as consideration of the diurnal and seasonal effects of solar irradiance, temperature, and other meteorological factors expected for ‘on-sun’ deployment. Using a photovoltaic-electrochemical (PV-EC) platform, we developed a temperature and potential-dependent diurnal and annual model using experimentally-determined CO 2 R performance of Cu-based electrocatalysts, local meteorological data from the National Solar Radiation Database (NSRD), and modeled performance of commercial c-Si PVs. Here we simulated gaseous diurnal product outputs with and without the effects of ambient temperature. From these outputs, we observed seasonal variation in gaseous product generation, with up to two-fold increases in ethylene productivity between the Winter and Summer, analyzed the consequences of dynamic cloud coverage, and identified periods where device cooling/heating mechanisms could be implemented to maximize ethylene generation. Finally, we modeled the annual ethylene generation for a scaled 1 MW solar farm at three different locations (Beijing, CN; Sydney, AUS; Barstow, CA) to determine the consequences of local meteorological climates on PV-EC CO 2 R product output, recording a maximum ethylene output of 18.5 tonne per year at Barstow. Overall, this model presents a critical tool for streamlining the translation of experimental solar-driven electrochemical research to real-world implementation.

14 SOLAR ENERGY↗
DOE OSTI2021

Strategy for distributed controller defence: Leveraging controller roles and control support groups to maintain or regain control in cyber-adversarial power systems

Distributed controllers play a prominent role in electric power grid operation. The coordinated failure or malfunction of these controllers is a serious threat, where the resulting mechanisms and consequences are not yet well-known and planned against. If certain controllers are maliciously compromised by an adversary, they can be manipulated to drive the system to an unsafe state. The authors present a strategy for distributed controller defence (SDCD) for improved grid tolerance under conditions of distributed controller compromise. The work of the authors’ first formalises the roles that distributed controllers play and their control support groups using controllability analysis techniques. With these formally defined roles and groups, the authors then present defence strategies for maintaining or regaining system control during such an attack. A general control response framework is presented here for the compromise or failure of distributed controllers using the remaining, operational set. The SDCD approach is successfully demonstrated with a 7-bus system and the IEEE 118-bus system for single and coordinated distributed controller compromise; the results indicate that SDCD is able to significantly reduce system stress and mitigate compromise consequences.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

An investigation of the star-forming main sequence considering the nebular continuum emission at low- z

Galaxy evolution has been studied by interpreting the spectral energy distribution of galaxies using spectral synthesis codes. This method has been crucial in discovering different pillars of modern galaxy evolution theories. However, this analysis was mostly carried out using spectral synthesis codes that are purely stellar, that is, they assume that the nebular contribution to the total continuum is negligible. The code FADO is the first publicly available population spectral synthesis tool that treats the contribution from ionised gas to the observed emission self-consistently. This is expected to have a particularly strong effect in star-forming (SF) galaxies. We study the impact of the nebular contribution on the determination of the star formation rate (SFR), stellar mass, and consequent effect on the star-forming main sequence (SFMS) at low redshift. We applied FADO to the spectral database of the SDSS to derive the physical properties of galaxies. As a comparison, we used the data in the MPA-JHU catalogue, which contains the properties of SDSS galaxies derived without the nebular contribution. We selected a sample of SF galaxies with Hα and Hβ flux measurements, and we corrected the fluxes for the nebular extinction through the Balmer decrement. We then calculated the Hα luminosity to estimate the SFR. Then, by combining the stellar mass and SFR estimates from FADO and MPA-JHU, the SFMS was obtained. The Hα flux estimates are similar between FADO and MPA-JHU. Because the Hα flux was used as tracer of the SFR, FADO and MPA-JHU agree in their SFR. The stellar mass estimates are slightly higher for FADO than for MPA-JHU on average. However, considering the uncertainties, the differences are negligible. With similar SFR and stellar mass estimates, the derived SFMS is also similar between FADO and MPA-JHU. Our results show that for SDSS normal SF galaxies, the additional modelling of the nebular contribution does not affect the retrieved fluxes and consequentially also does not influence SFR estimators based on the extinction-corrected Hα luminosity. For the stellar masses, the results point to the same conclusion. These results are a consequence of the fact that the vast majority of normal SF galaxies in the SDSS have a low nebular contribution. However, the obtained agreement might only hold for local SF galaxies, but higher-redshift galaxies might show different physical properties when FADO is used. This would then be an effect of the expected increased nebular contribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Influence of Network Model Detail on Estimated Health Effects of Drinking Water Contamination Events

Network model detail can influence the accuracy of results from analyses of water distribution systems. Previous work has shown the limitations of skeletonized network models when considering water quality and hydraulic effects. Loss of model detail is potentially less important for aggregated effects such as the systemwide health effects associated with a contamination event, but has received limited attention. The influence of model detail on such effects is examined here by comparing results obtained for contamination events using three large network models and several skeletonized versions of the models. Loss of model detail decreases the accuracy of estimated aggregated adverse effects related to contamination events. It has the potential to have a large negative influence on the results of consequence assessments and the design of contamination warning systems. However, the adverse influence on analysis results can be minimized by restricting attention to high percentile effects (i.e., 95th percentile or higher).

Davis, Michael J.↗
DOE OSTI2012

The electrical asymmetry effect in geometrically asymmetric capacitive radio frequency plasmas

The electrical asymmetry effect (EAE) allows an almost ideal separate control of the mean ion energy, , and flux, {Gamma}{sub i}, at the electrodes in capacitive radio frequency discharges with identical electrode areas driven at two consecutive harmonics with adjustable phase shift, {theta}. In such geometrically symmetric discharges, a DC self bias is generated as a function of {theta}. Consequently, can be controlled separately from {Gamma}{sub i} by adjusting the phase shift. Here, we systematically study the EAE in low pressure dual-frequency discharges with different electrode areas operated in argon at 13.56 MHz and 27.12 MHz by experiments, kinetic simulations, and analytical modeling. We find that the functional dependence of the DC self bias on {theta} is similar, but its absolute value is strongly affected by the electrode area ratio. Consequently, the ion energy distributions change and can be controlled by adjusting {theta}, but its control range is different at both electrodes and determined by the area ratio. Under distinct conditions, the geometric asymmetry can be compensated electrically. In contrast to geometrically symmetric discharges, we find the ratio of the maximum sheath voltages to remain constant as a function of {theta} at low pressures and {Gamma}{sub i} to depend on {theta} at the smaller electrode. These observations are understood by the model. Finally, we study the self-excitation of non-linear plasma series resonance oscillations and its effect on the electron heating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Co-existence of whistler waves with kinetic Alfven wave turbulence for the high-beta solar wind plasma

It is shown that the dispersion relation for whistler waves is identical for a high or low beta plasma. Furthermore, in the high-beta solar wind plasma, whistler waves meet the Landau resonance with electrons for velocities less than the thermal speed, and consequently, the electric force is small compared to the mirror force. As whistlers propagate through the inhomogeneous solar wind, the perpendicular wave number increases through refraction, increasing the Landau damping rate. However, the whistlers can survive because the background kinetic Alfven wave (KAW) turbulence creates a plateau by quasilinear (QL) diffusion in the solar wind electron distribution at small velocities. It is found that for whistler energy density of only {approx}10{sup -3} that of the kinetic Alfven waves, the quasilinear diffusion rate due to whistlers is comparable to KAW. Thus, very small amplitude whistler turbulence can have a significant consequence on the evolution of the solar wind electron distribution function.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Charging effect simulation model used in simulations of plasma etching of silicon

Understanding the consequences of local surface charging on the evolving etching profile is a critical challenge in high density plasma etching. Deflection of the positively charged ions in locally varying electric fields can cause profile defects such as notching, bowing, and microtrenching. We have developed a numerical simulation model capturing the influence of the charging effect over the entire course of the etching process. The model is fully integrated into ViPER (Virtual Plasma Etch Reactor)-a full featured plasma processing simulation software developed at Ilmenau University of Technology. As a consequence, we show that local surface charge concurrently evolves with the feature profile to affect the final shape of the etched feature. Using gas chopping (sometimes called time-multiplexed) etch process for experimental validation of the simulation, we show that the model provides excellent fits to the experimental data and both, bowing and notching effects are captured-as long as the evolving profile and surface charge are simultaneously simulated. In addition, this new model explains that surface scallops, characteristic of gas chopping technique, are eroded and often absent in the final feature profile due to surface charging. The model is general and can be applied across many etching chemistries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Effects of the growth and the charge of carbon nanoparticles on direct current discharges

The formation of fine particles in plasmas from sputtered carbon atoms and the consequences of their growth and charging mechanisms on sputtering DC discharges were investigated. Experiments were performed with a constant discharge current so that the coupling between the plasma and two successive generations of nanoparticles were studied through the evolution of the discharge voltage, proportional to the ionization rate and also through the plasma emission. The consequences of the formation of negative ionic molecular precursors of the first particle generation were established as well as the effects of a redistribution of the nanoparticle cloud in the inter-electrode gap, not similar to the void effects usually observed in RF discharges. The cathode heating during the sputtering mechanism was also considered to explain partly the evolution of the discharge voltage and the plasma emission during the growth of the second nanoparticle generation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Effect of basic physical parameters to control plasma meniscus and beam halo formation in negative ion sources

Our previous study shows that the curvature of the plasma meniscus causes the beam halo in the negative ion sources: the negative ions extracted from the periphery of the meniscus are over-focused in the extractor due to the electrostatic lens effect, and consequently become the beam halo. In this article, the detail physics of the plasma meniscus and beam halo formation is investigated with two-dimensional particle-in-cell simulation. It is shown that the basic physical parameters such as the H{sup −} extraction voltage and the effective electron confinement time significantly affect the formation of the plasma meniscus and the resultant beam halo since the penetration of electric field for negative ion extraction depends on these physical parameters. Especially, the electron confinement time depends on the characteristic time of electron escape along the magnetic field as well as the characteristic time of electron diffusion across the magnetic field. The plasma meniscus penetrates deeply into the source plasma region when the effective electron confinement time is short. In this case, the curvature of the plasma meniscus becomes large, and consequently the fraction of the beam halo increases.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Magnetic reconnection in the presence of externally driven and self-generated turbulence

Magnetic reconnection is an important process that violates flux freezing and induces change of magnetic field topology in conducting fluids and, as a consequence, converts magnetic field energy into particle energy. It is thought to be operative in laboratory, heliophysical, and astrophysical plasmas. These environments exhibit wide variations in collisionality, ranging from collisionless in the Earth's magnetosphere to highly collisional in molecular clouds. A common feature among these plasmas is, however, the presence of turbulence. We review the present understanding of the effects of turbulence on the reconnection rate, discussing both how strong pre-existing turbulence modifies Sweet-Parker reconnection and how turbulence may develop as a result of reconnection itself. In steady state, reconnection rate is proportional to the aspect ratio of the diffusion region. Thus, two general MHD classes of models for fast reconnection have been proposed, differing on whether they keep the aspect ratio finite by increasing the width due to turbulent broadening or shortening the length of the diffusion layer due to plasmoid instability. One of the consequences of the plasmoid instability model is the possibility that the current sheet thins down to collisionless scales where kinetic effects become dominant. As a result, kinetic effects may be of importance for many astrophysical applications which were considered to be in the realm of MHD. Whether pre-existing turbulence can significantly modify the transition to the kinetic regime is not currently known. Although most studies of turbulent reconnection have been based on MHD, recent advances in kinetic simulations are enabling 3D studies of turbulence and reconnection in the collisionless regime. A summary of these recent works, highlighting similarities and differences with the MHD models of turbulent reconnection, as well as comparison with in situ observations in the magnetosphere and in the solar wind, are presented. The paper concludes with a list of important open questions and suggestions for future work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Spectral asymmetry of the massless Dirac operator on a 3-torus

Consider the massless Dirac operator on a 3-torus equipped with Euclidean metric and standard spin structure. It is known that the eigenvalues can be calculated explicitly: the spectrum is symmetric about zero and zero itself is a double eigenvalue. The aim of the paper is to develop a perturbation theory for the eigenvalue with smallest modulus with respect to perturbations of the metric. Here the application of perturbation techniques is hindered by the fact that eigenvalues of the massless Dirac operator have even multiplicity, which is a consequence of this operator commuting with the antilinear operator of charge conjugation (a peculiar feature of dimension 3). We derive an asymptotic formula for the eigenvalue with smallest modulus for arbitrary perturbations of the metric and present two particular families of Riemannian metrics for which the eigenvalue with smallest modulus can be evaluated explicitly. We also establish a relation between our asymptotic formula and the eta invariant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Laser assisted crystallization of ferromagnetic amorphous ribbons: A multimodal characterization and thermal model study

This paper focuses on laser-based de-vitrification of amorphous soft magnetic Fe-Si-B ribbons and its consequent influence on the magnetic properties. Laser processing resulted in a finer scale of crystallites due to rapid heating and cooling during laser annealing compared to conventional furnace annealing process. A significant increase in saturation magnetization is observed for laser-annealed ribbons compared to both as-received and furnace annealed samples coupled with an increase in coercivity compared to the as received samples. The combined effect of thermal histories and stresses developed during laser annealing results in the formation of nano-crystalline phase along the laser track. The phase evolution is studied by micro-XRD and TEM analysis. Solute partitioning and compositional variation within the phases are obtained by Local Electrode Atom probe analysis. The evolution of microstructure is rationalized using a Finite Element based heat transfer multi-physics model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗