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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?

Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently under debate. Although much evidence has suggested that ionic species must accumulate at the interface, an alternative perspective attributes the negative charge on the oil droplet to charge transfer of electron density from water to oil molecules. Although the charge transfer mechanism is consistent with the correct sign of oil charge, it is just as important to provide good estimates of the charge magnitude to explain emulsion stability and electrophoresis experiments. Here, we show using energy decomposition analysis that the amount of net flow of charge from water to oil is negligibly small due to nearly equal forward and backward charge transfer through weak oil-water interactions, such that oil droplets would be unstable and coalesce, contrary to experiment. The lack of charge transfer also explains why vibrational sum frequency scattering reports a blue shift in the oil C-H frequency when forming emulsions with water, which arises from Pauli repulsion due to localized confinement at the interface. Finally, unlike ions, neither charge transfer nor dynamic polarization can produce a finite conductivity needed to couple to electric fields that would explain electrophoretic mobility.

Zhao, Ruoqi↗
DOE OSTI2022

Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel

Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. In this work, we introduce a diagrammatic Monte Carlo technique based on algorithmic Matsubara integration that allows us to compute frequency and momentum resolved finite temperature response directly in the real frequency domain using series of connected Feynman diagrams. The data for charge response at moderate electron density are used to extract the frequency dependence of the exchange-correlation kernel at finite momenta and temperature. These results are as important for development of the time-dependent density functional theory for materials dynamics as ground state energies are for the density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Charging Hub Scenario Sheet Screenshot

The Excel-based CHECT tool estimates the LCOC ($/kWh) by charger type (Level 1, Level 2, and DC fast charging) for a given charging hub scenario. CHECT requires users to input certain charging hub scenario parameters, including the number of chargers, daily utilization, and charger replacement frequency by charger type. Additional inputs such as the charging schedule, local utility rates, capital/operational costs, and financial inputs can be customized by the user, or the tool can generate results using appropriate default values from literature for the charging hub scenario and service location(s). Using the above inputs, CHECT performs a robust techno-economic analysis to generate the LCOC by charger type, broken down by cost category (e.g., capital, operational, utility, taxes) for various combinations of charging hub types (multiunit dwelling or public) and ownership models (residential, utility, or private company). It also outputs the annual discounted cash flows and determines the most sensitive input variables. In addition, the tool allows users to easily compare the LCOC across various ownership models or across different states.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Grid regulation services for energy storage devices based on grid frequency

Disclosed herein are representative embodiments of methods, apparatus, and systems for charging and discharging an energy storage device connected to an electrical power distribution system. In one exemplary embodiment, a controller monitors electrical characteristics of an electrical power distribution system and provides an output to a bi-directional charger causing the charger to charge or discharge an energy storage device (e.g., a battery in a plug-in hybrid electric vehicle (PHEV)). The controller can help stabilize the electrical power distribution system by increasing the charging rate when there is excess power in the electrical power distribution system (e.g., when the frequency of an AC power grid exceeds an average value), or by discharging power from the energy storage device to stabilize the grid when there is a shortage of power in the electrical power distribution system (e.g., when the frequency of an AC power grid is below an average value).

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Non‐Traditional Positively‐Biased Narrow‐Band Perovskite Single‐Crystal Photodetectors Enabled by Interfacial Engineering

Abstract The positive bias in theory narrows down the depletion region and thus results in significant charge injection, which should be detrimental to charge generation and collection performance for traditional photodetectors. Here, instead, it is found that the external quantum efficiency (EQE) is increased by more than 50 times when the photodetector is positively biased. A positive bias of +6 V drives ion migration of Br − and Cs + towards the anode and cathode, respectively, leading to self‐doping within bulk single crystals to form an advantageous p‐i‐n junction for better charge collection in the devices. Meanwhile, the injected holes are allowed to tunnel through the cesium lead bromide/fullerene interface to reach the cathode which also significantly contributes to the enhancement of EQE in the forward‐biased devices. The positively‐biased narrow‐band (full width at half maxima (FWHM) = 16 nm) photodetectors exhibit a specific detectivity of 6.5 × 10 10 Jones at 550 nm, along with the −3 dB cutoff frequency of 2776 Hz. By manipulating charge injection and ion migration using interfacial engineering, a class of non‐traditional, positively‐biased, and highly narrow‐band photodetectors is demonstrated, which offers an alternative design strategy for imaging, biosensing, automatic control, and optical communication.

Li, Junchi↗
DOE OSTI2024

Resilient and Cost-Effective Hybrid Li-Ion Battery Energy Storage System for Sites with Solar Generation and Electric Vehicle (EV) Charging (CRADA Final Report, CRD-19-00799)

The batteries of an energy storage system designed for multiple use-cases are traditionally selected to withstand the highest rate at which a battery is discharged relative to its maximum capacity (C-rate) and cycling requirements of the most intense use-case. However, this is not cost-effective given that the price of the batteries is strongly correlated to C-rate and cyclability. We propose to establish design guidelines for a hybrid energy storage system and test an edge controller that uses high-power and high-energy batteries for high- cyclability use cases such as frequency regulation and electric vehicle (EV) charging and low-cost batteries for low-power and low-cyclability use cases such as summer peak loads. The three main objectives of this proposal are (i) establishing sizing guidelines for such a hybrid storage system, (ii) installing a hybrid storage system in the Energy Systems Integration Facility (ESIF) sized based on those guidelines, and (iii) testing an edge controller specific for the system through hardware tests.

14 SOLAR ENERGY↗
DOE OSTI2022

Watching Polarons Move in the Energy and Frequency Domains Using Color Impedance Spectroscopy

The hybrid electronic–ionic transport property of π-conjugated polymers enables new (opto)electrochemical device constructs for energy conversion and storage and biosensing applications. One major challenge is separating the energy and frequency dependence of Faradaic events–those involving charge transfer and the redox processes of the conjugated backbone–from the non-Faradaic components, such as ionic motion. Herein, we combine optical spectroscopy with electrochemical impedance spectroscopy (EIS) to resolve the frequency response of ionic–electronic coupling as a function of electrochemical doping potential. First, using EIS, we identify two different frequency regimes resulting in potential-dependent capacitive elements on the order of ~10 μF/cm 2 in a high-frequency regime and ~50–150 μF/cm 2 in a low-frequency regime. Given the larger magnitude and greater potential dependence, we posit that polaronic motion is more likely to occur at low frequencies (<1 kHz) and overlaps with ionic motion. The use of color impedance spectroscopy (CIS) enables observation of polaronic motion with frequency modulation. We observe that higher doping potentials show a greater motion of polarons above the DC-bias baseline concentration for onset in electrochemical doping, but all potentials considered demonstrate a critical frequency at which the polaronic motion is “frozen” (~40 Hz). Furthermore, this critical information obtained from CIS in highly dielectric environments offers a unique figure of merit for future studies on electronic–ionic coupling by which to compare across polymer/electrolyte interfaces, including the role of a charge-supporting electrolyte, a solvent, and alternative Faradaic processes (e.g., electrocatalysis).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Decoupling excitons from high-frequency vibrations in organic molecules

The coupling of excitons in π-conjugated molecules to high-frequency vibrational modes, particularly carbon–carbon stretch modes (1,000–1,600 cm -1 ) has been thought to be unavoidable. These high-frequency modes accelerate non-radiative losses and limit the performance of light-emitting diodes, fluorescent biomarkers and photovoltaic devices. Here, by combining broadband impulsive vibrational spectroscopy, first-principles modelling and synthetic chemistry, we explore exciton–vibration coupling in a range of π-conjugated molecules. We uncover two design rules that decouple excitons from high-frequency vibrations. First, when the exciton wavefunction has a substantial charge-transfer character with spatially disjoint electron and hole densities, we find that high-frequency modes can be localized to either the donor or acceptor moiety, so that they do not significantly perturb the exciton energy or its spatial distribution. Second, it is possible to select materials such that the participating molecular orbitals have a symmetry-imposed non-bonding character and are, thus, decoupled from the high-frequency vibrational modes that modulate the π-bond order. We exemplify both these design rules by creating a series of spin radical systems that have very efficient near-infrared emission (680–800 nm) from charge-transfer excitons. We show that these systems have substantial coupling to vibrational modes only below 250 cm -1 , frequencies that are too low to allow fast non-radiative decay. This enables non-radiative decay rates to be suppressed by nearly two orders of magnitude in comparison to π-conjugated molecules with similar bandgaps. Our results show that losses due to coupling to high-frequency modes need not be a fundamental property of these systems.

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

Free-Charge Carrier Generation in Homojunction Non-Polymeric Organic Semiconductor Films - The Role of the Optical Frequency Dielectric Constant

Engineering the dielectric constant (..epsilon..) to lower the exciton binding energy of the light-absorbing semiconductor can improve organic photovoltaic (OPV) device performance. Here, a series of materials are reported with 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (INCN) acceptor end groups and a central glycolated bis(4H-cyclopenta[2,1-b:3,4-b']dithiophene) unit with large low-frequency (..epsilon..lf = 7.4-7.9 at 0.1-0.2 MHz) and optical-frequency (..epsilon..opt up to 6.6 at 2 x 1014 Hz) dielectric constants. The INCN end groups differed in whether they were protonated, chlorinated, or fluorinated, with the latter having the highest ..epsilon..opt. An ..epsilon..opt of 6.6 is predicted to lead to a low exciton binding energy of ~0.04 eV. Time-resolved microwave conductivity measurements showed a temperature-dependent yield-mobility product, with it increasing linearly from 340 K. The onset temperature was near that required to overcome the calculated exciton binding energy and indicates increased free charge generation in a homojunction film. Room temperature transient absorption spectroscopy revealed that photoexcitation rapidly converted to a lower energy state that was consistent with the formation of polarons or a charge transfer state. This work provides experimental evidence of the importance of ..epsilon..opt for the generation of free charges, and a strategy for development of efficient single chromophore homojunction OPV devices.

charge generation↗
DOE OSTI2023

Effect of material composition of diamond field emission array cathodes on quality of transversely shaped beams

Diamond field emitter array field emission cathodes (DFEA FECs) are attractive for the next generation of injectors due to their ability to produce transversely shaped beams without the need for complex masking or laser schemes. However, reliability of this cathode technology remains a challenging issue as principal mechanisms guiding and allowing for output beam shaping remained poorly understood. Here, this paper reports the results of testing two DFEA FECs with the same pattern and emitter tip geometry. Although both cathodes were able to sustain gradients of 44 MV/m and produce maximum output integral charge of 0.5 nC per radio frequency pulse, their emission patterns were different. One cathode did not produce a shaped beam, while the other one did. This difference was explained by the extent of the local variations of the diamond material across the arrays as discovered by spatially resolved Raman spectroscopy. The main practical takeaways were (i) tip sharpness was not a prerequisite for producing a shaped beam and instead (ii) material characteristics resulting in different cathode ballast resistance affected emission spatial uniformity across the array and hence the beam shaping.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multiple-carrier-lifetime model for carrier dynamics in InGaN/GaN LEDs with a non-uniform carrier distribution

Here we introduce a multiple-carrier-lifetime model (MCLM) for light-emitting diodes (LEDs) with non-uniform carrier distribution, such as in multiple-quantum-well (MQW) structures. By employing the MCLM, we successfully explain the modulation response of V-pit engineered MQW LEDs, which exhibit an S 21 roll-off slower than –20 dB/decade. Using the proposed model and employing a gradient descent method, we extract effective recombination and escape lifetimes by averaging the carrier behavior across the quantum wells. Our results reveal slower effective carrier recombination and escape in MQW LEDs compared with LEDs emitting from a single QW, indicating the advantages of lower carrier density achieved through V-pit engineering. Notably, the effective carrier recombination time is more than one order of magnitude lower than the effective escape lifetime, suggesting that most carriers in the quantum wells recombine, while the escape process remains weak. To ensure the reliability and robustness of the MCLM, we subject it to a comprehensive threefold validation process. This work confirms the positive impact of spreading carriers into several quantum wells through V-pit engineering. In addition, the MCLM is applicable to other LEDs with a non-uniform carrier distribution, such as micro-LEDs with significant surface recombination and non-uniform lateral carrier profiles.

42 ENGINEERING↗
DOE OSTI2024

Study of synchronous RF pulsing in dual frequency capacitively coupled plasma

Low-pressure multi-frequency capacitively coupled plasmas (CCPs) are used for numerous etch and deposition applications in the semiconductor industry. Pulsing of the radio-frequency (RF) sources enables control of neutral and charged species in the plasma on a millisecond timescale. The synchronous (i.e. simultaneous, in-phase) pulsing of both power sources in a dual frequency CCP is examined in this article. Due to the low gas pressure, modeling has been done using the electrostatic particle-in-cell/Monte Carlo collision method. Here, the objective of this work is to investigate the sensitivity of the plasma properties to small changes in timing during synchronous pulsing of the two RF sources. It is demonstrated that small deviations in the on and off times of the two RF sources can lead to major changes in the plasma characteristics. This high sensitivity is of concern for process repeatability but can be utilized to enable better control of the dynamics of plasma-surface interaction. In the simulations, the pulsing parameters (on and off times and ramp rates) are varied and the temporal evolution of plasma characteristics such as electron density (n e ), species current at the electrode, and electron temperature are examined. It is demonstrated that if the low-frequency (LF) source is turned off a few μs before (or after) the high-frequency source, n e during the off-state is significantly higher (or lower) due to the frequency coupling effect. Similarly, turning on the LF source with a small delay results in a sharp increase in the plasma density when the RF sources are turned on.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Strong-Drive Limits in Josephson Circuits: From Chaos to an Unbound-Resonance Threshold

Strong microwave drives enable fast measurement and parametric control in superconducting circuits but can induce transitions out of the intended low-energy manifold. We develop a unified description of strong-drive limits in flux- and charge-driven Josephson circuits across drive frequency and dc flux bias. Using classical phase-space analysis and Floquet--Markov simulations, we identify distinct low- and high-frequency mechanisms. At low frequency, we characterize bound-state resonances and separatrix chaos and find that the flux-drive chaos threshold depends strongly on dc flux bias. At high frequency, these mechanisms are suppressed, and the dissipative steady state transfers from the central bound-state sector to outer resonances formed by above-barrier running trajectories. The resulting unbound-resonance threshold is nearly independent of drive frequency and circuit parameters over the regime studied and is controlled primarily by dc flux bias. Coherent simulations show that parametric operation persists beyond this threshold, but at a reduced rate, setting an effective upper bound on the achievable operation speed. We derive analytical criteria for both thresholds, validate them numerically, and experimentally confirm the predicted dc-bias dependence of the low-frequency threshold in a flux-driven SQUID. We also determine the timescales for transfer into the unbound-resonance regime and relaxation back to the bound-state manifold after the drive is removed. Finally, we relate the stability limits to a complementary picture based on the junction critical current and extend the framework to multitone drives and inductively shunted circuits. Together, these results identify the mechanisms limiting strong driving and suggest routes to extend the stable operating range of Josephson circuits.

You, Xinyuan [Fermilab] (ORCID:0000000291789419)↗
DOE OSTI2020

Influence of Charge Transport Layers on Capacitance Measured in Halide Perovskite Solar Cells

Capacitance-based techniques were previously used to measure the electrical properties of halide perovskite solar cells (PSCs) such as defect activation energy and density, carrier concentration, and dielectric constant, which provide key information for evaluating the device performance. Herein, we show that capacitance-based techniques cannot be used to reliably analyze the properties of defects in the perovskite layer or at its interface, since the high-frequency capacitance signature is due to the response of charge carriers in the hole-transport layer (HTL). For HTL-free PSCs, the high-frequency capacitance can be considered as the geometric capacitance for analyzing the dielectric constant of the perovskite layer, since there is no trapping and de-trapping of charge carriers in the perovskite layer. We also find that the low-frequency capacitance signature can be used to calculate the activation energy of the ionic conductivity of the perovskite layer, but the overlapping effects with charge transport materials must be avoided.

14 SOLAR ENERGY↗
DOE OSTI2023

Flexible and Extensive Platinum Ion Gel Condensers for Programmable Catalysis

Catalytic condensers composed of ion gels separating a metal electrode from a platinum-on-carbon active layer were fabricated and characterized to achieve more powerful, high surface area dynamic heterogeneous catalyst surfaces. Ion gels comprised of poly(vinylidene difluoride)/1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide were spin coated as a 3.8 μm film on a Au surface, after which carbon sputtering of a 1.8 nm carbon film and electron-beam evaporation of 2 nm Pt clusters created an active surface exposed to reactant gases. Electronic characterization indicated that most charge condensed within the Pt nanoclusters upon application of a potential bias, with the condenser device achieving a capacitance of ∼20 μF/cm 2 at applied frequencies of up to 120 Hz. The maximum charge of ∼10 14 |e – | cm –2 was condensed under stable device conditions at 200 °C on catalytic films with ∼10 15 sites cm –2 . Grazing incidence infrared spectroscopy measured carbon monoxide adsorption isobars, indicating a change in the CO* binding energy of ∼19 kJ mol –1 over an applied potential bias of only 1.25 V. Condensers were also fabricated on flexible, large area Kapton substrates allowing stacked or tubular form factors that facilitate high volumetric active site densities, ultimately enabling a fast and powerful catalytic condenser that can be fabricated for programmable catalysis applications.

Catalysis↗
DOE OSTI2025

First fluctuation measurements using an Imaging Neutral Particle Analyzer on DIII-D

A recent upgrade to the Imaging Neutral Particle Analyzer (INPA) on DIII-D has allowed for the first fluctuation measurements using an INPA to be taken during a neoclassical tearing mode (NTM). The INPA signal tracked the mode over 150 ms as the mode frequency dropped to zero, capturing both the NTM with poloidal and toroidal mode numbers $m/n=2/1$ and a $3/2$ mode at double the frequency. Analysis shows that the signals originate from charge exchange events near the edge of the plasma, and relative fluctuation amplitudes are greater than 25% for the duration of the NTM. Filtered signals show frequency beating patterns that are phase-space dependent. Simulated signal is dominated by prompt transport from the neutral beams to the INPA sightline, while the contribution from the slowing down distribution is significantly lower. Simulated measurements in the range of pitches that the diagnostic is sensitive to (0.5≤|v∥/v|≤ 0.75) show the signal is dominated by trapped orbits that pass through magnetic islands near the edge of the plasma. Calculations of expected fluctuation levels show that only direct interaction with the NTM can provide the strong relative fluctuation levels seen experimentally. The prompt nature of the orbits and thin radial layer found to contribute to synthetic signals suggest INPA passive data may be used to measure the perturbations of confined orbits on a single pass through a plasma instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

La 3+ and Y 3+ interactions with the carboxylic acid moiety at the liquid/vapor interface: Identification of binding complexes, charge reversal, and detection limits

Specific interactions of yttrium and lanthanum ions with a fatty acid Langmuir monolayer were investigated using vibrational sum frequency spectroscopy. The trivalent ions were shown to interact with the charged form of the carboxylic acid group from nanomolar concentrations (<300 nM). Analysis of the spectral features from both the symmetric and the asymmetric carboxylate modes reveals the presence of at least three distinct coordination structures linked to specific binding configurations. Although the same species were identified for both La 3+ and Y 3+ , they display a different concentration dependence, highlighting the ion-specificity of the interaction. From the analysis of the response of interfacial water molecules, the reversal of the surface charge, as well as the formation of yttrium hydroxide complexes, were detected upon increasing the amount of salt in solution. The binding interaction and kinetics of absorption are sensitive to the solution pH, showing a distinct ion speciation in the interfacial region when compared to the bulk. Changing the subphase pH or adding a monovalent background electrolyte that promotes deprotonation of the carboxylic acid headgroup could further improve the detection limit of La 3+ and Y 3+ to concentrations < 100 nM. These findings demonstrate that nM concentrations of trace metals contaminants, typically found on monovalent salts, can significantly influence the binding structure and kinetics in Langmuir monolayers.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Structuring, stochastic behavior, and charge storage capacity of redox-active microemulsions formulated with mixtures of toluene and ionic liquid as oil phase

Oil/water microemulsions (µEs) are promising electrolytes for redox flow batteries (RFBs) as they simultaneously improve charge capacity and ionic conductivity. Here, we report the successful formulation of bicontinuous µEs where the oil phase is a solution of trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)amide ionic liquid in toluene with redox-active ferrocene. We examined the effect of supporting electrolyte anion (NO 3 – , Cl – , ClO 4 – ) on the structure, reactivity, transport, and electrolytic performance of redox-active µEs. Neutron scattering and nuclear magnetic resonance showed that the domain size increased as Cl – > NO 3 – > ClO 4 – while the ferrocene diffusion coefficient increased as NO 3 – > Cl – > ClO 4 – . Scanning electrochemical microscopy indicated anion-dependent current fluctuations during electrolysis, with ClO 4 – exhibiting the least high-frequency oscillations, which correlate to the highest charge and discharge capacity and reversibility. All ionic liquid containing systems improved the performance of toluene-based µEs, highlighting new design principles for these electrolytes.

diffusion↗