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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Aggregate data‐driven dynamic modeling of active distribution networks with DERs for voltage stability studies

Abstract Electric distribution networks increasingly host distributed energy resources based on power electronic converter (PEC) toward active distribution networks (ADN). Despite advances in computational capabilities, electromagnetic transient models are limited in scalability because of their reliance on exact data about the distribution system and each of its components. Similarly, the use of the DER_A model, which is intended to examine the combined dynamic behavior of many DERs, is limited by the difficulty in parameterization. There is a need for improved dynamic models of DERs for use in large power system simulations for stability analysis. This paper proposes an aggregate model‐free, data‐driven approach for deriving a dynamic partitioned model (DPM) of ADNs. Detailed residential distribution feeders were first developed, including PEC‐based DERs and composite load models (CMLDs), from which the aggregated DPM was derived. The performance was evaluated through various case studies and validated against the detailed ADN model and state‐of‐the‐art DER_A model with CMLD. The data‐driven DPM achieved a of over 90%, accurately representing the aggregated dynamic behavior of ADNs. Furthermore, the DPM significantly accelerated the simulation process with a computational speedup of 68 times compared to the detailed ADN and a 3.5 times speedup compared to the DER_A CMLD model.

42 ENGINEERING↗
DOE OSTI2011

Enhanced photoelectrochemical activity for Cu and Ti doped hematite: The first principles calculations

To improve photoelectrochemical (PEC) activity of hematite, the modification of energy band by doping 3d transition metal ions Cu and Ti into {alpha}-Fe{sub 2}O{sub 3} were studied via the first-principles calculations with density function theory (DFT)+U method. The results show that the band gap of hematite is {approx}2.1 eV and n-type dopant Ti improves the electric conductivity, confirmed by recent experiments. The p-type dopant Cu enhances the utilization ratio of solar energy, shifts both valance, and conduction band edges to a higher energy level, satisfying hydrogen production in the visible light driven PEC water splitting without voltage bias.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Charge symmetric dissociation of doubly ionized N{sub 2} and CO molecules

We report a comparative study of the features in dissociative double ionization by high energy electron impact of N{sub 2} and CO molecules. The ratio of cross-section of charge symmetric dissociative ionization to non-dissociative ionization (CSD-to-ND ratio) and the kinetic energy release (KER) spectra of dissociation are experimentally measured and carefully corrected for various ion transmission losses and detector inefficiencies. Given that the double ionization cross sections of these iso-electronic diatomics are very similar, the large difference in the CSD-to-ND ratios must be attributable to the differences in the evolution dynamics of the dications. To understand these differences, potential energy curves (PECs) of dications have been computed using multi-reference configuration interaction method. The Franck-Condon factors and tunneling life times of vibrational levels of dications have also been computed. While the KER spectrum of N{sub 2}{sup ++} can be readily explained by considering dissociation via repulsive states and tunneling of meta-stable states, indirect dissociation processes such as predissociation and autoionization have to be taken into account to understand the major features of the KER spectrum of CO{sup ++}. Direct and indirect processes identified on the basis of the PECs and experimental KER spectra also provide insights into the differences in the CSD-to-ND ratios.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Research Update: Strategies for efficient photoelectrochemical water splitting using metal oxide photoanodes

Photoelectrochemical (PEC) water splitting to hydrogen is an attractive method for capturing and storing the solar energy in the form of chemical energy. Metal oxides are promising photoanode materials due to their low-cost synthetic routes and higher stability than other semiconductors. In this paper, we provide an overview of recent efforts to improve PEC efficiencies via applying a variety of fabrication strategies to metal oxide photoanodes including (i) size and morphology-control, (ii) metal oxide heterostructuring, (iii) dopant incorporation, (iv) attachments of quantum dots as sensitizer, (v) attachments of plasmonic metal nanoparticles, and (vi) co-catalyst coupling. Each strategy highlights the underlying principles and mechanisms for the performance enhancements.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A pulsed eddy current probe for inspection of support plates from within Alloy-800 steam generator tubes

Support plate degradation and fouling in nuclear steam generators (SGs) can lead to SG tube corrosion and loss of efficiency. Inspection and monitoring of these conditions can be integrated with preventive maintenance programs, thereby advancing station-life management processes. A prototype pulsed eddy current (PEC) probe, targeting inspection issues associated with SG tubes in SS410 tube support plate structures, has been developed using commercial finite element (FE) software. FE modeling was used to identify appropriate driver and pickup coil configurations for optimum sensitivity to changes in gap and offset for Alloy-800 SG tubes passing through 25 mm thick SS410 support plates. Experimental measurements using a probe that was manufactured based on the modeled configuration, were used to confirm the sensitivity of differential PEC signals to changes in relative position of the tube within the tube support plate holes. Models investigated the effect of shift and tilt of tube with respect to hole centers. Near hole centers and for small shifts, modeled signal amplitudes from the differentially connected coil pairs were observed to change linearly with tube shift. This was in agreement with experimentally measured TEC coil response. The work paves the way for development of a system targeting the inspection and evaluation of support plate structures in steam generators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Realizing InGaN monolithic solar-photoelectrochemical cells for artificial photosynthesis

InGaN alloys are very promising for solar water splitting because they have direct bandgaps that cover almost the whole solar spectrum. The demonstration of direct solar-to-fuel conversion without external bias with the sunlight being the only energy input would pave the way for realizing photoelectrochemical (PEC) production of hydrogen by using InGaN. A monolithic solar-PEC cell based on InGaN/GaN multiple quantum wells capable to directly generate hydrogen gas under zero bias via solar water splitting is reported. Under the irradiation by a simulated sunlight (1-sun with 100 mW/cm{sup 2}), a 1.5% solar-to-fuel conversion efficiency has been achieved under zero bias, setting a fresh benchmark of employing III-nitrides for artificial photosynthesis. Time dependent hydrogen gas production photocurrent measured over a prolonged period (measured for 7 days) revealed an excellent chemical stability of InGaN in aqueous solution of hydrobromic acid. The results provide insights into the architecture design of using InGaN for artificial photosynthesis to provide usable clean fuel (hydrogen gas) with the sunlight being the only energy input.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Solution of two-dimensional electromagnetic scattering problem by FDTD with optimal step size, based on a semi-norm analysis

To solve the electromagnetic scattering problem in two dimensions, the Finite Difference Time Domain (FDTD) method is used. The order of convergence of the FDTD algorithm, solving the two-dimensional Maxwell’s curl equations, is estimated in two different computer implementations: with and without an obstacle in the numerical domain of the FDTD scheme. This constitutes an electromagnetic scattering problem where a lumped sinusoidal current source, as a source of electromagnetic radiation, is included inside the boundary. Confined within the boundary, a specific kind of Absorbing Boundary Condition (ABC) is chosen and the outside of the boundary is in form of a Perfect Electric Conducting (PEC) surface. Inserted in the computer implementation, a semi-norm has been applied to compare different step sizes in the FDTD scheme. First, the domain of the problem is chosen to be the free-space without any obstacles. In the second part of the computer implementations, a PEC surface is included as the obstacle. The numerical instability of the algorithms can be rather easily avoided with respect to the Courant stability condition, which is frequently used in applying the general FDTD algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fourier-transform spectroscopy and potential construction of the (2){sup 1}Π state in KCs

The paper presents an empirical pointwise potential energy curve (PEC) of the (2){sup 1}Π state of the KCs molecule constructed by applying the Inverted Perturbation Approach routine. The experimental term values in the energy range E(v′, J′) ∈ [15 407; 16 579] cm{sup −1} involved in the fit were based on Fourier-Transform spectroscopy data obtained with 0.01 cm{sup −1} accuracy from the laser-induced (2){sup 1}Π → X{sup 1}Σ{sup +} fluorescence spectra. Buffer gas Ar was used to facilitate the appearance of rotation relaxation lines in the spectra, thus enlarging the (2){sup 1}Π data set and allowing determination of the Λ-splitting constants. The data set included vibrational v′ ∈ [0, 28] and rotational J′ ∈ [7, 274] quantum numbers covering about 67% of the potential well. The present PEC reproduces the overall set of data included in the fit with a standard deviation of 0.5 cm{sup −1}. The obtained value of the Λ-doubling constant q = + 1.8 × 10{sup −6} cm{sup −1} for J′ > 50 and v′ ∈ [0, 6] is in an excellent agreement with q = + 1.84 × 10{sup −6} cm{sup −1} reported in Kim, Lee, and Stolyarov [J. Mol. Spectrosc. 256, 57-67 (2009)].

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

Direct coupled-channels deperturbation analysis of the A{sup 1}Σ{sup +} ∼ b{sup 3}Π complex in LiCs with experimental accuracy

We have carried out the direct deperturbation analysis of about 780 rovibronic term values of the strongly spin-orbit (SO) coupled A{sup 1}Σ{sup +} and b{sup 3}Π states of the {sup 7}Li{sup 133}Cs molecule recorded by polarization labelling spectroscopy technique. The explicit A{sup 1}Σ{sup +} ∼ b{sup 3}Π{sub Ω=0,1,2} coupled-channels treatment allowed us to reproduce 95% experimental term values with a standard deviation of 0.05 cm{sup −1} which is close to the accuracy of the present experiment. The initial potential energy curves (PECs) of the mutually perturbed states and SO matrix elements were ab initio evaluated in the basis of the spin-averaged wave functions. The empirically refined PECs and SO functions, along with the theoretical transition dipole moments, were used to predict energy and radiative properties of the A ∼ b complex for low J levels of both {sup 7}Li{sup 133}Cs and {sup 6}Li{sup 133}Cs isotopologues. The reasonable candidates for the stimulated Raman transitions between initial Feshbach resonance states, the mixed levels of the A ∼ b complex, and absolute ground X{sup 1}Σ{sup +} (v = 0 and J = 0) state were identified.

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

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

The earlier proposed multi-reference state-specific coupled-cluster theory with the complete active space reference suffered from a problem of energy discontinuities when the formal reference state was changing in the calculation of the potential energy curve (PEC). A simple remedy to the discontinuity problem is found and is presented in this work. It involves using natural complete active space self-consistent field active orbitals in the complete active space coupled-cluster calculations. As a result, the approach gives smooth PECs for different types of dissociation problems, as illustrated in the calculations of the dissociation of the single bond in the hydrogen fluorine molecule and of the symmetric double-bond dissociation in the water molecule.

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

Silicon nanostructures-induced photoelectrochemical solar water splitting for energy applications

We study the photoelectrochemical (PEC) solar water splitting assisted with synthesized nanostructures. Si nanowires decorated with silver dendrite nanostructures have been synthesized using metal assisted wet chemical etching of (100) Si wafer. Etching has been carried out in an aqueous solution consisting of 5M HF and 0.02M AgNO{sub 3}. Investigations showed that such type of semiconductor nanostructures act as efficient working electrodes for the splitting of normal water in PEC method. An enhancement in the photon-to-current conversion efficiency and solar-to-hydrogen evolution was observed for obtaining a practical source of clean and renewable fuel.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Influence of annealing temperature and Sn doping on the optical properties of hematite thin films determined by spectroscopic ellipsometry

Hematite (α-Fe{sub 2}O{sub 3}) thin films were prepared by sol-gel route and investigated for application in H{sub 2} generation by photo-assisted water splitting. The photoelectrochemical (PEC) performance was shown to increase significantly for films deposited on SnO{sub 2}:F/glass subjected to high temperature (T) annealing (>750 °C). Strong correlation was found between photogenerated current, donor concentration, and Sn concentration as determined by Mott-Schottky analysis and X-ray photoelectron spectroscopy. The effects of thermal annealing and Sn addition in the resulting microstructure and optical properties of hematite films deposited on fused silica substrates were determined by a combination of structural characterization techniques and spectroscopic ellipsometry. Thermal annealing (>600 °C) induces a higher optical absorption that is associated directly to film densification and grain growth; however, it promotes no changes in the energy positions of the main Fe{sub 2}O{sub 3} electronic transitions. The band gap energy was found to be 2.21 eV and independent of microstructure and of Sn concentration for all studied films. On the other hand, Sn can be incorporated in the Fe{sub 2}O{sub 3} lattice for concentration up to Sn/Fe ∼2%, leading to an increase in energy split of the main absorption peak, attributed to a distortion of the Fe{sub 2}O{sub 3} lattice. For higher concentrations, Sn incorporation leads to a reduction in absorption, associated with higher porosity and the formation of a secondary Sn-rich phase. In summary, the variation in the optical properties induced by thermal annealing and Sn addition cannot account for the order of magnitude increase of the current density generated by photoanodes annealed at high T (>750 °C); thus, it is concluded that the major contribution for the enhanced PEC performance comes from improved electronic properties induced by the n-type doping caused by Sn diffusion from the SnO{sub 2}:F substrate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Examination of biogenic selenium-containing nanosystems based on polyelectrolyte complexes by atomic force, Kelvin probe force and electron microscopy methods

The morphology and electrical properties of biogenic selenium-containing nanosystems based on polyelectrolyte complexes (PECs) were examined using AFM, Kelvin Probe Force and electron microscopy methods. It has been found, that prepared nanostructures significantly differed in their morphological types and parameters. In particular, multilayers capsules can be produced via varying synthesis conditions, especially, the selenium–PEC mass ratio ν. At the “special point” (ν = 0.1), filled and hollow nano- and microcapsules are formed in the system. The multilayer character of the capsules walls is visible in the phase images. Kelvin Probe Force images showed the inhomogeneity of potential distribution in capsules and outside them.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Simultaneous enhancement of photovoltage and charge transfer in Cu{sub 2}O-based photocathode using buffer and protective layers

Coating n-type buffer and protective layers on Cu{sub 2}O may be an effective means to improve the photoelectrochemical (PEC) water-splitting performance of Cu{sub 2}O-based photocathodes. In this letter, the functions of the buffer layer and protective layer on Cu{sub 2}O are examined. It is found that a Ga{sub 2}O{sub 3} buffer layer can form a buried junction with Cu{sub 2}O, which inhibits Cu{sub 2}O self-reduction as well as increases the photovoltage through a small conduction band offset between the two semiconductors. The introduction of a TiO{sub 2} thin protective layer not only improves the stability of the photocathode but also enhances the electron transfer from the photocathode surface into the electrolyte, thus resulting in an increase in photocurrent at positive potentials. These results show that the selection of overlayers with appropriate conduction band positions provides an effective strategy for obtaining a high photovoltage and high photocurrent in PEC systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermodynamic and achievable efficiencies for solar-driven electrochemical reduction of carbon dioxide to transportation fuels

Thermodynamic, achievable, and realistic efficiency limits of solar-driven electrochemical conversion of water and carbon dioxide to fuels are investigated as functions of light-absorber composition and configuration, and catalyst composition. The maximum thermodynamic efficiency at 1-sun illumination for adiabatic electrochemical synthesis of various solar fuels is in the range of 32–42%. Single-, double-, and triple-junction light absorbers are found to be optimal for electrochemical load ranges of 0–0.9 V, 0.9–1.95 V, and 1.95–3.5 V, respectively. Achievable solar-to-fuel (STF) efficiencies are determined using ideal double- and triple-junction light absorbers and the electrochemical load curves for CO 2 reduction on silver and copper cathodes, and water oxidation kinetics over iridium oxide. The maximum achievable STF efficiencies for synthesis gas (H 2 and CO) and Hythane (H 2 and CH 4 ) are 18.4% and 20.3%, respectively. Whereas the realistic STF efficiency of photoelectrochemical cells (PECs) can be as low as 0.8%, tandem PECs and photovoltaic (PV)-electrolyzers can operate at 7.2% under identical operating conditions. Finally, we show that the composition and energy content of solar fuels can also be adjusted by tuning the band-gaps of triple-junction light absorbers and/or the ratio of catalyst-to-PV area, and that the synthesis of liquid products and C 2 H 4 have high profitability indices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

INVESTIGATION OF DUAL ACTIVE NUCLEI, OUTFLOWS, SHOCK-HEATED GAS, AND YOUNG STAR CLUSTERS IN MARKARIAN 266

Results of observations with the Spitzer, Hubble, GALEX, Chandra, and XMM-Newton space telescopes are presented for the luminous infrared galaxy (LIRG) merger Markarian 266. The SW (Seyfert 2) and NE (LINER) nuclei reside in galaxies with Hubble types SBb (pec) and S0/a (pec), respectively. Both companions are more luminous than L* galaxies and they are inferred to each contain a Almost-Equal-To 2.5 Multiplication-Sign 10{sup 8} M{sub Sun} black hole. Although the nuclei have an observed hard X-ray flux ratio of f{sub X} (NE)/f{sub X} (SW) = 6.4, Mrk 266 SW is likely the primary source of a bright Fe K{alpha} line detected from the system, consistent with the reflection-dominated X-ray spectrum of a heavily obscured active galactic nucleus (AGN). Optical knots embedded in an arc with aligned radio continuum radiation, combined with luminous H{sub 2} line emission, provide evidence for a radiative bow shock in an AGN-driven outflow surrounding the NE nucleus. A soft X-ray emission feature modeled as shock-heated plasma with T {approx} 10{sup 7} K is cospatial with radio continuum emission between the galaxies. Mid-infrared diagnostics provide mixed results, but overall suggest a composite system with roughly equal contributions of AGN and starburst radiation powering the bolometric luminosity. Approximately 120 star clusters have been detected, with most having estimated ages less than 50 Myr. Detection of 24 {mu}m emission aligned with soft X-rays, radio continuum, and ionized gas emission extending {approx}34'' (20 kpc) north of the galaxies is interpreted as {approx}2 Multiplication-Sign 10{sup 7} M{sub Sun} of dust entrained in an outflowing superwind. At optical wavelengths this Northern Loop region is resolved into a fragmented morphology indicative of Rayleigh-Taylor instabilities in an expanding shell of ionized gas. Mrk 266 demonstrates that the dust 'blow-out' phase can begin in a LIRG well before the galaxies fully coalesce during a subsequent ultraluminous infrared galaxy (ULIRG) phase, and rapid gas consumption in luminous dual AGNs with kiloparsec-scale separations early in the merger process may explain the paucity of detected binary QSOs (with parsec-scale orbital separations) in spectroscopic surveys. An evolutionary sequence is proposed representing a progression from dual to binary AGNs, accompanied by an increase in observed L{sub x} /L{sub ir} ratios by over two orders of magnitude.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Mg x Zn 1−x O contact to CuGa 3 Se 5 absorber for photovoltaic and photoelectrochemical devices

Abstract CuGa 3 Se 5 is a promising candidate material with wide band gap for top cells in tandem photovoltaic and photoelectrochemical (PEC) devices. However, traditional CdS contact layers used with other chalcopyrite absorbers are not suitable for CuGa 3 Se 5 due to the higher position of its conduction band (CB) minimum. Mg x Zn 1− x O (MZO) is a transparent oxide with adjustable band gap and CB position as a function of magnesium composition, but its direct application is hindered by CuGa 3 Se 5 surface oxidation. Here, MZO is investigated as a contact (n-type ‘buffer’ or ‘window’) material to CuGa 3 Se 5 absorbers pretreated in Cd 2+ solution, and an onset potential close to 1 V vs reversible hydrogen electrode in 10 mM hexaammineruthenium (III) chloride electrolyte is demonstrated. The Cd 2+ surface treatment changes the chemical composition and electronic structure of the CuGa 3 Se 5 surface, as demonstrated by photoelectron spectroscopy measurements. The performance of CuGa 3 Se 5 absorber with Cd 2+ treated surface in the solid-state test structure depends on the Zn/Mg ratio in the MZO layer. The measured open circuit voltage of 925 mV is promising for tandem PEC water splitting with CuGa 3 Se 5 /MZO top cells.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Architecture for Utility-Scale Multi-Chemistry Battery Energy Storage

The next generation of utility-scale energy storage will be composed of modular systems and autoconfiguring software. This is key to incorporating battery management systems (BMS) and power electronic converters (PEC) from multiple manufacturers into a cohesive single system. In this paper, an agent-based architecture which supports the integration of numerous BMSs and PECs is proposed. This architecture supports optimization and control of the entire system and can be used in many different energy storage technologies.

Smith, Mitchell↗