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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Near-IR Luminescence Tuning in a Series of Chalcogenophene Carboxylate-Decorated Neodymium Dimers

Here, the solvothermal synthesis of a series of Nd dimers decorated with various chalcogenophene carboxylates and 2,2':6',2"-terpyridine of the general formula, [Nd 2 (µ-XC 5 H 3 O 2 ) 2 (XC 5 H 3 O 2 ) 4 (N 3 C 15 H 11 ) 2 (H 2 O) 2 ] where X = O, S, Se, and Te, is reported. The solid-state structures were characterized using single-crystal X-ray diffraction (scXRD) and all the complexes are isomorphous, despite substitution of the heterocyclic chalcogen; phase purity was confirmed via powder X-ray diffraction (pXRD). Vibrational spectroscopy was collected and correlations between chalcogen identity and the binding strength of the carboxylate groups of the chalcogenophene ligands with each metal center were shown to be independent of chalcogen identity. All four complexes displayed Nd(III)-based near-IR luminescence and exhibited ligand-sensitized emission. Varying the chalcogenophene chromophore enabled tuning of the sensitizing triplet state energy level, as evidenced by an 8-fold increase in the sensitization of the TeCA-decorated dimer relative to the other chalcogenophene congeners. This behavior was rationalized by comparing the Nd(III) acceptor and ligand donor states across the series. The donor triplet state of each ligand was estimated via low-temperature (77 K) phosphorescence measurements from 1:1 mixtures with Gd(III); these were found to be 24,631 cm –1 for furan-2-carboxylic acid (FCA), 23,764 cm –1 for thiophene-2-carboxylic acid (TCA), 22,548 cm –1 for selenophene-2-carboxylic acid (SeCA), and 21,186 cm –1 for tellurophene-2-carboxylic acid (TeCA). The greater sensitization efficiency of TeCA is the result of well-matched ligand donor and metal acceptor levels and thus suppression of nonradiative back-energy transfer. More broadly, triplet energy level information for these ligands serves as a guide for future application to other target metals based on the electronic properties necessary to effect efficient sensitization.

Coordination Chemistry↗
DOE OSTI2025

Langevin Dynamics modeling of gas-phase ion-ion recombination (Final Technical Report)

A self-consistent trajectory simulation approach to model MN reactions (Fig. 1) which incorporates the probability of electron transfer as a Monte Carlo operator (Fig. 2) was developed and published as Liu et al. J. Chem. Phys. 159, 114111 (2023). The electron transfer probability p ET estimated using the two-state Landau-Zener (LZ) theory was incorporated into classical trajectory simulations to elicit predictions of MN reaction cross-section σ (vacuum) or rate constant β (finite pressure). Electronic structure calculations with multireference configuration interaction (MRCI) and large correlation consistent basis sets were used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the incorporation of electron transfer probability and the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of neutral gas on ions. For H + – H - and Li + – H(D) - pairs, our approach quantitatively agrees with measured speed-dependent cross-sections for up to ~10 5 m/s. For the ion pair Ne + – Cl - , our predictions of the MN rate constant at ~1 torr are a factor of ~2 – 3 higher than the experimentally measured value. Similarly, for Xe + – F - in the pressure range of ~20000 – 80000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. The paradigm of using trajectory simulations to self-consistently model MN reactions is the basis for inclusion of additional non-classical, and static magnetic and electric field effects. Subsequent work, published as Roy et al. focused on modeling recombination rate constant for three ion pairs (rare gas Ar + cation and halide anions): Ar + – Cl - , Ar + – Br - , Ar + – I - , 2) considering spin-orbit couplings in the electronic structure calculations to obtain high-fidelity estimates of the electron transfer probability and incorporated within the classical trajectory simulations to elicit predictions. In addition to calculations of ion-ion recombination rate constants, a classical trajectory simulation technique (published as Roy et al. J. Chem. Phys. 162(9), 094104 (2023)) that uses quaternions to represent orientation of non-spherical particles (ions or aerosol particles) was developed to simulate the recombination of diatomic or more generally, polyatomic molecules. Finally, several other ion pairs such as Ne + – Cl - , Kr + – Cl - , were explored using the developed semi-classical trajectory simulations to understand various challenges in tackling electronic structure calculations. Using empirical approaches to parameterize the electron transfer radius, trajectory simulations were also used to probe the effect of ion number density on MN rate constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Benchmarking Adaptive Variational Quantum Eigensolvers

By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is indirectly assessed by the value of the associated energy. Novel adaptive derivative-assembled pseudo-trotter (ADAPT) ansatz approaches and recent formal advances now establish a clear connection between the theory of quantum chemistry and the quantum state ansatz used to solve the electronic structure problem. Here we benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves for a few selected diatomic molecules, namely H 2 , NaH, and KH. Using numerical simulation, we find both methods provide good estimates of the energy and ground state, but only ADAPT-VQE proves to be robust to particularities in optimization methods. Another relevant finding is that gradient-based optimization is overall more economical and delivers superior performance than analogous simulations carried out with gradient-free optimizers. The results also identify small errors in the prepared state fidelity which show an increasing trend with molecular size.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multilevel Conditional Disturbance Rejection Control for Satellite Attitude Tracking

Recently, the conditional disturbance rejection controller (CDRC) was proposed to improve control performance by leveraging disturbances that have beneficial effects on the system. However, it only considers disturbances acting on the state variable directly influenced by them. Although fast convergence of this state can be achieved with the CDRC, it may unintentionally affect the convergence of the output (i.e., the primary state). Here, in this article, a multilevel CDRC is proposed to enhance satellite attitude control performance by accounting for the effect of disturbances on both attitude (output) and angular velocity. The extended state observer is employed to estimate the lumped disturbance, including the modeling errors and external disturbances. Then, a backstepping-based controller with the multilevel disturbance rejection law (ML-DRL) is designed for attitude tracking. The ML-DRL is developed to improve the control performance by using a disturbance with a damping effect on both attitude and velocity. Faster convergence of attitude and velocity can be achieved by conditionally compensating for the disturbance. The stability of the proposed control method is analyzed by demonstrating that the errors are bounded as time tends to infinity. The attitude control performance of the proposed method is evaluated through numerical examples conducted using the MATLAB/Simulink Multibody tool.

Active disturbance rejection control (ADRC)↗
DOE OSTI2025

Habitat-specific seasonal densities of sympatric raccoons and opossums in the southeastern United States

Raccoon and opossum densities have implications for rabies management, but estimates of seasonal densities of both species are lacking for rural nonagricultural habitats of the southeastern United States, a core portion of their geographic range. Consequently, it remains unclear whether the densities of 1 species limit the other, which is possible considering their substantial niche overlap. We carried out a mark–recapture study of raccoons and opossums in 4 rural nonagricultural habitats (bottomland hardwood forest, riparian forest, upland pine forest, and isolated wetlands) in South Carolina, United States (2020 to 2022), and combined this with previous data from the same habitats (2017 to 2019) to estimate habitat-specific spring and fall densities. Raccoon densities ranged from 5.17 ± 0.96 animals/km 2 (bottomland hardwood fall) to 1.63 ± 0.83 animals/km 2 (upland pine spring) and were on average 19% higher in fall compared to spring. Opossum densities ranged from 10.35 ± 1.98 animals/km 2 (bottomland hardwood fall) to 1.11 ± 1.55 animals/km 2 (upland pine spring) with divergent seasonal patterns among habitats. These low densities across all habitats compared to other studies are likely the result of low resource availability, consistent with other habitats that have minimal anthropogenic influence. We observed a positive association between raccoon and opossum densities across trapping grids, suggesting that raccoons do not suppress opossum densities, but that densities of both species increase with increasing resource availability. Furthermore, our results can be used to inform oral rabies vaccination efforts such as refining bait densities and timing of bait distribution in these habitats.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Wind turbine blade material in the United States: Quantities, costs, and end-of-life options

Wind energy has experienced enormous growth in the past few decades; as a result, there are thousands of wind turbines around the world that will reach the end of their design lifetimes in the coming years. Much of the material in those turbines can be recycled using conventional processes, but the composite material that is the main component of the blades is more challenging to recycle. In the United States, turbine blades may be disposed of in landfills, adding a new solid waste stream to the material already being landfilled. This paper presents a spatially resolved estimate of the mass and volume of wind turbine blade waste in each state by 2050 and compares these amounts to estimates of the remaining landfill capacity by state. In this work, we estimate costs for each stage of the disposal process to indicate cost levels for alternatives. Assuming a 20-year turbine lifetime, the cumulative blade waste in 2050 is approximately 2.2 million tons. This value represents approximately 1% of remaining landfill capacity by volume, or 0.2% by mass. We also find that the current cost of disposing of blades in large segments or through grinding is relatively low in comparison to the overall life-cycle cost of energy. Based on these findings, landfill space constraints and disposal costs appear unlikely to motivate a change in waste handling strategies under current policy conditions. Instead, more profound shifts in recycling technologies, blade materials, or policy may be needed to move towards a circular economy for wind turbine blades.

17 WIND ENERGY↗
DOE OSTI2020

Iterative and Self-Consistent Estimation of Degradation and Soiling Loss in PV Systems - A Case Study

In many parts of the world, soiling is a significant loss mechanism for PV energy production. Methods for accurately quantifying historical and current soiling losses are needed. Furthermore, state-of-the-art methods to estimate degradation rates based on production data do not handle soiling in a satisfactory manner. In order to accurately estimate either of these quantities, it is in many cases helpful to consider their combined effect on PV system performance. In this work we make use of the Combined Degradation and Soiling (CODS) algorithm, which iteratively decomposes time series of daily normalized energy yield into four components: a soiling ratio, a degradation trend, seasonal variations, and noise. We demonstrate the use of the model on field performance data from a utility-scale power plant in a high-soiling environment in the Middle East. We apply the algorithm to the temperature-corrected performance index of the DC power on inverter level, quantifying how soiling varies over time and through the plant. The irradiation-weighted average soiling loss in this plant is 2.3 %, with a median soiling rate of -0.086 %/day. Between the inverters in the site in study, estimated degradation rates range between -0.86 %/year and -0.15 %/year, with a mean rate of -0.48 %/year.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2020

Estimating Bat Fatality at a Texas Wind Energy Facility: Implications Transcending the United States-Mexico Border

Wind energy development causes bat fatalities. Despite emphasis on understanding and reducing these impacts, few data are available for the southwest region of the United States and northern Mexico. We monitored bat fatalities for a full year (March 2017–March 2018) at a wind energy facility in south Texas near the United States–Mexico border. We established search plots of 100-m radius at eight randomly selected turbines (of 255) and searched the roads and pads at an additional 92 turbines. We conducted weekly searches from spring through fall and bimonthly during winter. We used GenEst (Generalized Mortality Estimator) to estimate bat fatalities corrected for searcher efficiency, carcass removal, and density-weighted proportion of area searched. We found 205 bats during standardized searches, the majority of which were Brazilian free-tailed bats (Tadarida brasiliensis, 76%). The corrected fatality estimates were 16 bats/megawatt/year (95% confidence interval [CI]: 12 – 30 bats/megawatt/year) across all species. Species composition at our site is similar to that of northern Mexico, an area of expanding wind energy development with no published studies.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2023

Disjunctive optimization model and algorithm for long-term capacity expansion planning of reliable power generation systems

This paper proposes a new optimization model and algorithm for long-term capacity expansion planning of reliable power generation systems. The model optimizes both investment decisions (e.g., size, location, and time to install, retire and decommission facilities) and operation decisions (e.g., on/off status, operating capacity, and expected power output). It is also able to optimize reserve systems (or backup systems), as well as the main systems, to improve power systems reliability. An impact of operational strategies of generators (i.e., participating in electricity production vs. remaining as idle units during operation) on power systems reliability is considered. Probability of equipment failures and capacity failure states are used to rigorously estimate the power systems reliability depending on design and operation strategies. The optimization model is formulated with Generalized Disjunctive Programming (GDP), which is reformulated as a mixed-integer linear programming (MILP) model using the Hull relaxation. Two reliability-related penalties, such as downtime penalty and unmet demand penalty, are included in the objective function to maximize reliability while minimizing the total net present cost. Furthermore, a bilevel decomposition with tailored cuts is developed to reduce computational times of the multi-scale optimization model. The effectiveness of the proposed model is shown by comparing the results with the results obtained from the expansion planning models that do not explicitly consider reliability. In conclusion, we also show that the proposed bilevel decomposition is computationally efficient for solving large scale problems through 5-years and 10-years planning case studies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Macroscopic instructions vs microscopic operations in quantum circuits

In many experiments on microscopic quantum systems, it is implicitly assumed that when a macroscopic procedure or “instruction” is repeated many times – perhaps in different contexts – each application results in the same microscopic quantum operation. But in practice, the microscopic effect of a single macroscopic instruction can easily depend on its context. If undetected, this can lead to unexpected behavior and unreliable results. Here, we design and analyze several tests to detect context-dependence. They are based on invariants of matrix products, and while they can be as data intensive as quantum process tomography, they do not require tomographic reconstruction, and are insensitive to imperfect knowledge about the experiments. We also construct a measure of how unitary (reversible) an operation is, and show how to estimate the volume of physical states accessible by a quantum operation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Quasi‐Steady State Supersaturation: Do High Values Derived From ESCAPE Represent Real High Supersaturations and the Potential for Condensational Invigoration?

Deep convective clouds were intensively sampled during the Experiment of Sea Breeze Convection, Aerosols, Precipitation, and Environment (ESCAPE) with coordinated flights of the NRC Convair-580 and SPEC Learjet. A total of 219 updraft core segments were sampled over coastal Texas and Louisiana under diverse meteorological conditions. Median updraft properties included widths of ∼1 km, velocities of 4.8 m s −1 , droplet number concentrations of ∼400 cm −3 , and liquid water contents of 0.9 g m −3 . The limitations of using the quasi-steady state approximation to derive supersaturations were explored. Supersaturation (S QSS ) estimated from in situ observations under a quasi-steady state assumption averaged 0.4% but occasionally exceeded 2%, with values >1% (high supersaturations) identified as statistical outliers. Two case studies illustrated the conditions linked to high supersaturations. In a storm over the Gulf, median core S QSS reached 2.46% in the developing stage compared to 2.17% in the mature stage under similar thermodynamic conditions. In a storm over coastal Louisiana, S QSS peaked near 11% within a 13.7-m s −1 updraft, accompanied by predominantly supercooled liquid droplets at −13°C and exceptionally low diameter concentrations of 0.29 mm cm −3 . Bootstrap analysis of all sampled cores showed that high supersaturations are most probable in cold and mixed-phase regimes with moderate to strong updrafts and are strongly influenced by vertical velocity and droplet number concentrations. In conclusion, while extreme supersaturations (∼10%) were rare, their occurrence underscores the need for targeted multiplatform observations to resolve their spatiotemporal variability and assess their potential role in deep convective invigoration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Elastic deformation as a tool to investigate watershed storage connectivity

Storage-discharge relationships and dynamic changes in storage connectivity remain key unknowns in understanding and predicting watershed behavior. In this study, we use Global Positioning System measurements of load-induced Earth surface displacement as a proxy for total water storage change in four climatologically diverse mountain watersheds in the western United States. Comparing total water storage estimates with stream-connected storage derived from hydrograph analysis, we find that each of the investigated watersheds exhibits a characteristic seasonal pattern of connection and disconnection between total and stream-connected storage. We investigate how the degree and timing of watershed-scale connectivity is related to the timing of precipitation and seasonal changes in dominant hydrologic processes. Our results show that elastic deformation of the Earth due to water loading is a powerful new tool for elucidating dynamic storage connectivity and watershed discharge response across scales in space and time.

Environmental Sciences & Ecology↗
DOE OSTI2020

WEC fault modelling and condition monitoring: A graph-theoretic approach

The nature of wave resources usually requires wave energy converter (WEC) components to handle peak loads (i.e., torques, forces, and powers) that are many times greater than their average loads, accelerating equipment degradation. Moreover, due to their isolated nature and harsh operating environment, WEC systems are projected to possess high operations and maintenance (O&M) cost, i.e., around 27% of their leveled cost of energy. As such, developing techniques to mitigate these costs through the application of condition monitoring and fault tolerant control will significantly impact the economic feasibility of grid connected WEC power. Toward this goal, models of faulty components are developed in the open source modeling platform, WEC-Sim, to estimate the performance and measurable states of a WEC operating with likely device and sensor failures. Two types of faulty component models are then applied to a point absorber WEC model with basic controller damping and spring forces. Resulting changes in device behavior are recorded as a benchmark, and a graph-theoretic approach is proposed for fault detection and identification utilizing multivariate time series. Simulation results demonstrate that these faults can greatly affect the WEC performance, and that the proposed method can effectively detect and classify different types of faults.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Vibrational spectroscopy of shock compressed condensed phase nitrous oxide: Frequency shifts in the ν 1 mode

Over many years, we have published vibrational spectra of molecular materials at extreme pressure and temperature obtained using shock compression and coherent Raman spectroscopy methods. For diatomic molecules, we were able to extract vibrational temperatures from the intensities of spectrally resolved vibrational hot bands. Larger molecules in the condensed phase suffer band broadening effects that obscure the vibrational hot bands as the anharmonicities are typically smaller than the widths of the bands. This inability to resolve the hot bands inhibits the extraction of vibrational temperature and the measurement of the vibrational frequency of the fundamental. Here, we use a hot band model based on gas-phase anharmonic coupling coefficients to fit coherent anti-Stokes Raman spectra of the ν 1 vibrational mode of shock compressed condensed phase N 2 O with shock pressures and temperatures estimated from literature equations of state and compare to fits from a model using a single Gaussian peak. We report the resulting vibrational frequency shifts with shock pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors (MISHEMTs) using plasma deposited BN as gate dielectric

AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors (MISHEMTs) were fabricated on Si substrates with a 10 nm boron nitride (BN) layer as a gate dielectric deposited by electron cyclotron resonance microwave plasma chemical vapor deposition. The material characterization of the BN/GaN interface was investigated by X-ray photoelectric spectroscopy (XPS) and UV photoelectron spectroscopy. The BN bandgap from the B1s XPS energy loss is ~5 eV consistent with sp2 bonding. The MISHEMTs exhibit a low off-state current of 1 × 10 –8 mA/mm, a high on/off current ratio of 10 9 , a threshold voltage of –2.76 V, a maximum transconductance of 32 mS/mm at a gate voltage of –2.1 V and a drain voltage of 1 V, a subthreshold swing of 69.1 mV/dec, and an on-resistance of 12.75 Ω·mm. The interface state density (D it ) is estimated to be less than 8.49 × 10 11 cm –2 eV –1 . Gate leakage current mechanisms were investigated by temperature-dependent current–voltage measurements from 300 K to 500 K. The maximum breakdown electric field is no less than 8.4 MV/cm. Poole–Frenkel emission and Fowler–Nordheim tunneling are indicated as the dominant mechanisms of the gate leakage through the BN gate dielectric at low and high electric fields, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Large microwave inductance of granular boron-doped diamond superconducting films

Boron-doped diamond granular thin films are known to exhibit superconductivity with an optimal critical temperature of T c =7.2 K. Here, we report the measured in-plane complex surface impedance of boron-doped diamond films in the microwave frequency range using a resonant technique. Experimentally measured inductance values are in good agreement with estimates obtained from the normal state sheet resistance of the material. Additionally, the magnetic penetration depth temperature dependence is consistent with that of a fully gapped s-wave superconductor. Boron-doped diamond films should find application where high kinetic inductance is needed, such as microwave kinetic inductance detectors and quantum impedance devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Scintillation and cherenkov photon counting detectors with analog silicon photomultipliers for TOF-PET

Objective. Standard signal processing approaches for scintillation detectors in positron emission tomography (PET) derive accurate estimates for 511 keV photon time of interaction and energy imparted to the detection media from aggregate characteristics of electronic pulse shapes. The ultimate realization of a scintillation detector for PET is one that provides a unique timestamp and position for each detected scintillation photon. Detectors with these capabilities enable advanced concepts for three-dimensional (3D) position and time of interaction estimation with methods that exploit the spatiotemporal arrival time kinetics of individual scintillation photons. Approach. In this work, we show that taking into consideration the temporal photon emission density of a scintillator, the channel density of an analog silicon photomultiplier (SiPM) array, and employing fast electronic readout with digital signal processing, a detector that counts and timestamps scintillation photons can be realized. To demonstrate this approach, a prototype detector was constructed, comprising multichannel electronic readout for a bismuth germanate (BGO) scintillator coupled to an SiPM array. Main Results. In proof-of-concept measurements with this detector, we were able to count and provide unique timestamps for 66% of all optical photons, where the remaining 34% (two-or-more-photon pulses) are also independently counted, but each photon bunch shares a common timestamp. We show this detector concept can implement 3D positioning of 511 keV photon interactions and thereby enable corrections for time of interaction estimators. The detector achieved 17.6% energy resolution at 511 keV and 237 ± 10 ps full-width-at-half-maximum coincidence time resolution (CTR) (fast spectral component) versus a reference detector. We outline the methodology, readout, and approach for achieving this detector capability in first-ever, proof-of-concept measurements for scintillation photon counting detector with analog silicon photomultipliers. Significance. The presented detector concept is a promising design for large area, high sensitivity TOF-PET detector modules that can implement advanced event positioning and time of interaction estimators, which could push state-of-the-art performance.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Optimal Twirling Depth for Classical Shadows in the Presence of Noise

The classical shadows protocol is an efficient strategy for estimating properties of an unknown state p using a small number of state copies and measurements. In its original form, it involves twirling the state with unitaries from some ensemble and measuring the twirled state in a fixed basis. It was recently shown that for computing local properties, optimal sample complexity (copies of the state required) is remarkably achieved for unitaries drawn from shallow depth circuits composed of local entangling gates, as opposed to purely local (zero depth) or global twirling (infinite depth) ensembles. Here, we consider the sample complexity as a function of the depth of the circuit, in the presence of noise. We find that this noise has important implications for determining the optimal twirling ensemble. Under fairly general conditions, we (i) show that any single-site noise can be accounted for using a depolarizing noise channel with an appropriate damping parameter f, (ii) compute thresholds f th at which optimal twirling reduces to local twirling for Pauli operators, (iii) nth order Renyi entropies (n ≥2), and (iv) provide a meaningful upper bound t max on the optimal circuit depth for any finite noise strength f, which applies to observables and entanglement entropy measurements. In conclusion, these thresholds strongly constrain the search for optimal strategies to implement shadow tomography and are easily tailored to the experimental system at hand.

97 MATHEMATICS AND COMPUTING↗