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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Characterizing Density and Spatial Distribution of Trap States in Ta 3 N 5 Thin Films for Rational Defect Passivation

Tantalum nitride (Ta 3 N 5 ) has gained significant attention as a potential photoanode material, yet it has been challenged by material quality issues. Defect-induced trap states are detrimental to the performance of any semiconductor material. Beyond influencing the performance of Ta 3 N 5 films, defects can also accelerate the degradation in water during desired electrochemical applications. Defect passivation has provided an enormous boost to the development of many semiconductor materials but is currently in its infancy for Ta 3 N 5 . This is in part due to a lack of experimental understanding regarding the spatial and energetic distribution of trap states throughout Ta 3 N 5 thin films. Here, we employ drive-level capacitance profiling (DLCP) to experimentally resolve the spatial and energetic distribution of trap states throughout Ta 3 N 5 thin films. The density of deeper energetic traps is found to reach ∼2.5 to 6 × 10 22 cm –3 at the interfaces of neat Ta 3 N 5 thin films, over an order of magnitude greater than the bulk. In addition to the spatial profile of deep trap states, we report neat Ta 3 N 5 thin films to be highly n-type in nature, owning a free carrier density of ∼9.74 × 10 17 cm –3 . This information, coupled with the present understanding of native oxide layers on Ta 3 N 5 , has facilitated the rational design of a targeted passivation strategy that simultaneously provides a means for catalyst immobilization. Loading catalyst via silatrane moieties suppresses the density of defects at the surface of Ta 3 N 5 thin films by two orders of magnitude, while also reducing the free carrier density of films by over one order of magnitude, effectively dedoping the films to ∼2.40 × 10 16 cm –3 . The surface passivation of Ta 3 N 5 films translates to suppressed defect-induced trapping and recombination of photoexcited carriers, as determined through absorption, photoluminescence, and transient photovoltage. Here, this illustrates how developing a deeper understanding of the distribution and influence of defects in Ta 3 N 5 thin films has the potential to guide future works and ultimately accelerate the integration and development of high-performance Ta 3 N 5 thin film devices.

defect passivation↗
DOE OSTI2017

Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

Dipole moments are the first moment of electron density and are fundamental quantities that are often available from experiments. An exchange–correlation functional that leads to an accurate representation of the charge distribution of a molecule should accurately predict the dipole moments of the molecule. It is well known that Kohn–Sham density functional theory (DFT) is more accurate for the energetics of single-reference systems than for the energetics of multi-reference ones, but there has been less study of charge distributions. Here, in this work, we benchmark 48 density functionals chosen with various combinations of ingredients, against accurate experimental data for dipole moments of 78 molecules, in particular 55 single-reference molecules and 23 multi-reference ones. We chose both organic and inorganic molecules, and within the category of inorganic molecules there are both main-group and transition-metal-containing molecules, with some of them being multi-reference. As one would expect, the multi-reference molecules are not as well described by single-reference DFT, and the functionals tested in this work do show larger mean unsigned errors (MUEs) for the 23 multi-reference molecules than the single-reference ones. Five of the 78 molecules have relatively large experimental error bars and were therefore not included in calculating the overall MUEs. For the 73 molecules not excluded, we find that three of the hybrid functionals, B97-1, PBE0, and TPSSh (each with less than or equal to 25% Hartree–Fock (HF) exchange), the range-separated hybrid functional, HSE06 (with HF exchange decreasing from 25% to 0 as interelectronic distance increases), and the hybrid functional, PW6B95 (with 28% HF exchange) are the best performing functionals with each yielding an MUE of 0.18 D. Perhaps the most significant finding of this study is that there exists great similarity among the success rate of various functionals in predicting dipole moments. In particular, of 39 functionals designed as general-purpose functionals and that do not have a global value of 100% HF exchange, the average MUE is 0.23 D, with a standard deviation of only 0.04 D. Among gradient approximations, which are especially interesting because of their speed and portability, the best overall performance is by PBE, HCTH/407, OLYP, OreLYP, and GAM, each with MUE of 0.22 D.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Visualization of structural evolution and phase distribution of a lithium vanadium oxide (Li 1.1 V 3 O 8 ) electrode via an operando and in situ energy dispersive X-ray diffraction technique

We present Li 1+n V 3 O 8 (n = 0–0.2) has been extensively investigated as a cathode material for Li ion batteries because of its superior electrochemical properties including high specific energy and good rate capability. In this paper, a synchrotron based energy dispersive X-ray diffraction (EDXRD) technique was employed to profile the phase transitions and the spatial phase distribution of a Li 1.1 V 3 O 8 electrode during electrochemical (de)lithiation in situ and operando. As annealing temperature during the preparation of the Li 1.1 V 3 O 8 material has a strong influence on the morphology and crystallinity, and consequently influences the electrochemical outcomes of the material, Li 1.1 V 3 O 8 materials prepared at two different temperatures, 500 and 300°C (LVO500 and LVO300), were employed in this study. The EDXRD spectra of LVO500 and LVO300 cells pre-discharged at C/18, C/40 and C/150 were recorded in situ, and phase localization and relative intensity of the peaks were compared. For cells discharged at the C/18 rate, although α and β phases were distributed uniformly within the LVO500 electrode, they were localized on two sides of the LVO300 electrode. Discharging rates of C/40 and C/150 led to homogeneous β phase formation in both LVO500 and LVO300 electrodes. Furthermore, the phase distribution as a function of position and (de)lithiation extent was mapped operando as the LVO500 cell was (de)lithiated. In conclusion, the operando data indicate that (1) the lithiation reaction initiated from the side of the electrode facing the Li anode and proceeded towards the side facing the steel can, (2) during discharge the phase transformation from a Li-poor to a Li-rich α phase and the formation of a β phase can proceed simultaneously in the electrode after the first formation of a β phase, and (3) the structural evolution occurring during charging is not the reverse of that during discharge and takes place homogenously throughout the electrode.

25 ENERGY STORAGE↗
DOE OSTI2017

Theoretical Framework for Integrating Distributed Energy Resources into Distribution Systems

This paper focuses on developing a novel theoretical framework for effective coordination and control of a large number of distributed energy resources in distribution systems in order to more reliably manage the future U.S. electric power grid under the high penetration of renewable generation. The proposed framework provides a systematic view of the overall structure of the future distribution systems along with the underlying information flow, functional organization, and operational procedures. It is characterized by the features of being open, flexible and interoperable with the potential to support dynamic system configuration. Under the proposed framework, the energy consumption of various DERs is coordinated and controlled in a hierarchical way by using market-based approaches. The real-time voltage control is simultaneously considered to complement the real power control in order to keep nodal voltages stable within acceptable ranges during real time. In addition, computational challenges associated with the proposed framework are also discussed with recommended practices.

Lian, Jianming↗
DOE OSTI2018

Transmission and Distribution Co-Simulation with Possible Distribution Loops

A co-simulation algorithm for three-phase modeled distribution systems and sequence modeled transmission is de- veloped. Novel in the approach is the combination of looped distribution capability, i.e. closing current paths between trans- mission system nodes in the distribution system, with the option to model transmission in three sequence detail instead of just positive sequence. This is achieved by placing equivalent branches in the transmission model and accounting for the loop currents. Additionally, we provide validation for co-simulation results against a full, combined three-phase model. This comparison allows us to better analyze the strengths and weaknesses of different modeling choices.

Schweitzer, Eran↗
DOE OSTI2018

Combined Transmission and Distribution Test System to Study High Penetration of Distributed Solar Generation

Transmission and distribution (T&D) standard test systems are currently defined separately, and are critical for researchers and engineers to test new solutions. Growing installation of energy resources in distribution and sub-transmission systems is creating higher interactions between T&D systems. This paper proposes a standard test system to study T&D interactions for high penetration of solar photovoltaic (PV) generation. The proposed test system can be used to study and propose solutions to problems such as reverse power flows and voltage control affected by PV variability. The proposed test system combines the transmission IEEE 118 bus system, with the distribution IEEE 123-node feeder. The original test systems are significantly enhanced by adding high penetration of solar PV generation with corresponding full-year minute-resolution chronological data. Conventional generation chronology is achieved by adding dispatch and unit commitment data for AC optimal power flow solutions. And chronological load data is added in both aggregated and disaggregated fashions. Sample applications of the data are provided highlighting voltage control challenges, and the proposed system is made available openly online.

Samaan, Nader A.↗
DOE OSTI2019

Critical Load Restoration using Distributed Energy Resources for Resilient Power Distribution System

Extreme weather events have a significant impact on the aging and outdated power distribution infrastructures. These high-impact low-probability (HILP) events often result in extended outages and loss of critical services, thus, severely affecting customers' safety. This calls for the need to ensure resilience in distribution networks by quickly restoring the critical services during a disaster. This paper presents an advanced feeder restoration method to restore critical loads using distributed energy resources (DERs). A resilient restoration approach is proposed that jointly maximizes the amount of restored critical loads and optimizes the restoration times by optimally allocating grid's available DER resources. The restoration problem is modeled as a mixed-integer linear program with the objective of maximizing the resilience to post-restoration failures while simultaneously satisfying grid's critical connectivity and operational constraints and ensuring a radial operation for a given open-loop feeder configuration. Simulations are performed to demonstrate the effectiveness of the proposed approach using IEEE 123-node feeder with 5 DERs supplying 11 critical loads and IEEE 906-bus feeder with 3 DERs supplying 17 critical loads. The impacts of DER availability and fuel reserve on restored networks are assessed and it is shown that the proposed approach is successfully able to restore a maximum number of critical loads using available DERs.

resilience, microgrids, reactive power, energy res↗
DOE OSTI2017

Distributed Optimal Dispatch of Distributed Energy Resources Over Lossy Communication Networks

In this paper, we consider the economic dispatch problem (EDP), where a cost function that is assumed to be strictly convex is assigned to each of distributed energy resources (DERs), over packet dropping networks. The goal of a standard EDP is to minimize the total generation cost while meeting total demand and satisfying individual generator output limit. We propose a distributed algorithm for solving the EDP over networks. The proposed algorithm is resilient against packet drops over communication links. Under the assumption that the underlying communication network is strongly connected with a positive probability and the packet drops are independent and identically distributed (i.i.d.), we show that the proposed algorithm is able to solve the EDP. Numerical simulation results are used to validate and illustrate the main results of the paper.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Distribution System Parameter and Topology Estimation Applied to Resolve Low-Voltage Circuits on Three Real Distribution Feeders

Accurate distribution secondary low-voltage circuit models are needed to enhance overall distribution system operations and planning, including effective monitoring and coordination of distributed energy resources located in the secondary circuits. We present a full-scale demonstration across three real feeders of a computationally efficient approach for estimating the secondary circuit topologies and parameters using historical voltage and power measurements provided by smart meters. The method is validated against several secondary configurations, and compares favorably to satellite imagery and the utility secondary model. Feeder-wide results show how much parameters can vary from simple assumptions. In conclusion, model sensitivities are tested, demonstrating only modest amounts of data and resolutions of data measurements are needed for accurate parameter and topology results.

42 ENGINEERING↗
DOE OSTI2015

Temporal evolution of ion energy distribution functions and ion charge states of Cr and Cr-Al pulsed arc plasmas

To study the temporal evolution of ion energy distribution functions, charge-state-resolved ion energy distribution functions of pulsed arc plasmas from Cr and Cr-Al cathodes were recorded with high time resolution by using direct data acquisition from a combined energy and mass analyzer. The authors find increases in intensities of singly charged ions, which is evidence that charge exchange reactions took place in both Cr and Cr-Al systems. In Cr-Al plasmas, the distributions of high-charge-state ions exhibit high energy tails 50 μs after discharge ignition, but no such tails were observed at 500 μs. The energy ratios of ions of different charge states at the beginning of the pulse, when less neutral atoms were in the space in front of the cathode, suggest that ions are accelerated by an electric field. The situation is not so clear after 50 μs due to particle collisions. The initial mean ion charge state of Cr was about the same in Cr and in Cr-Al plasmas, but it decreased more rapidly in Cr-Al plasmas compared to the decay in Cr plasma. The faster decay of the mean ion charge state and ion energy caused by the addition of Al into a pure Cr cathode suggests that the mean ion charge state is determined not only by ionization processes at the cathode spot but also by inelastic collision between different elements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗