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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Stackable electronics enabled by freestanding 2d and 3d materials

In this talk, I will discuss about our unique strategy to isolate wafer-scale 2D materials into monolayers and stack them into a heterostructures by using a layer-resolved splitting (LRS) technique [1,2]. This technique enables my group at MIT to explore unprecedented wafer-scale 2D heterodevices. While 2D heterostructures promise interesting futuristic devices, the performance of 2D material-based devices is substantially inferior to that of conventional 3D semiconductor materials. However, 3D materials exist as their bulk form, thus it is challenging to stack them together for heterostructures. Obviously, conformal coating of such single-crystalline bulks on 3D features is impossible. My group at MIT has recently invented a 2D materials-based layer transfer (2DLT) technique that can produce single-crystalline freestanding membranes from any compound materials including III-V, III-N, and complex oxides [3,4]. This technique is based on remote epitaxy of single-crystalline films on graphene followed by peeling from graphene. Stacking of freestanding 3D material membranes will enable unprecedented 3D heterostructures whose performance is expected to be superior to that of 2D heterostructures. I will talk about our group’s effort on 3D heterostructures as well as 2D-3D mixed heterostructured devices [5].

Kim, Jeehwan↗
DOE OSTI2023

Assessing the link between aerosol mixing state, structure and composition and their optical properties: Ascension Island as a testbed for the South‐East Atlantic aerosol regimes

Forest and savanna fires are a major source of pollution over the globe. Such fire events emit to the atmosphere a considerable amount of “fluffy” fractal black looking particles that are often referred to as black carbon (BC) or soot aerosols. In fact, BC particles (aerosols) emitted from savanna and agricultural fires over the African continent play an important role in the region’s and the global climate. These fires occur each year between July and October, which is referred to as the biomass burning (BB) season and are considered among the globe's largest man-made emission sources of BC particles. However, during these fire events, not only BC particles are emitted, but also other types of particles and gases that can interact with each other to create new particles, generating a slew of particles often generally referred to as BB aerosols. Although the majority of the fire emissions occur inland in the sub-Saharan part of Africa, their effect reaches far beyond the continent due to the prevailing easterly winds, which transport those aerosols over the South-East Atlantic (SEA) ocean, off the west-coast of Africa. The reason why these particles are so important to the regional and global climate is that they absorb sunlight radiation, which overall warms the climate. However, the magnitude of this warming effect is highly uncertain and depends upon a multitude of aspects. Our overarching goal for this project was to better understand the changes in the aerosol properties as they transport from fire sources downstream toward the ocean and how this can eventually affect the earth's radiative budget in terms of warming or cooling. Following the above, our work here was focused on the investigation of the African BB aerosol plumes mixing state (mixing of BB aerosols and other aerosol types), composition and size distribution as they transport from the African continent towards the SEA ocean, and their link with some of the commonly measurable bulk optical properties such as mass absorption coefficient (MAC) and single scattering albedo (SSA). We utilized three field missions that were conducted over the SEA ocean between 2016 and 2018. Specifically, we used (1) ground-based measurements from the DOE ARM Mobile Facility (AMF1), which was deployed at Ascension Island (ASI) for the LASIC (Layered Atlantic Smoke Interactions with Clouds) campaign between June 2016 and October 2017, (2) airborne measurements from the UK CLARIFY (Clouds and Aerosol Radiative impacts and Forcing) campaign during Aug-Sep-2017, and (3) airborne measurements from the ORACLES (Observations of Aerosols above Clouds and their interactions) campaign during Aug-2017, and Sep-Oct-2018. The three campaigns cover a relatively large region, from the western African coast on the east towards Ascension Island in the middle of the SEA to the west. We used the data gathered by these campaigns to find how BB properties and composition change from near emission sources (the ORACLES campaign flights) downstream (the CLARIFY flights and the ground based LASIC measurements). We used particle trajectory following methodologies to connect the measurements from the different campaigns, which allowed us to follow a certain aerosol plume (airmass) from near-source towards Ascension Island. We found out that atmospheric aging processes governed by the UV light from the sun (photochemistry) and cloud processes (aqueous chemistry) govern the changes seen in the particle composition during the transport were more dominant in dictating aerosol composition than specific emission composition or source types. We assessed how aerosol optical properties change during the BB season and what are the main drivers of this change. We found that the enhanced ratio of BC to CO is well correlated with single scattering albedo (SSA) and mass absorption coefficient (MACBC), providing a simple way to estimate the aerosol optical characteristics in the south-eastern Atlantic Ocean. From the analysis of the location of BB, the primary source fuel, the water content in the fuel, combined with the mean cloud cover and precipitation in the transport areas of the BB plume, we conclude that the increase in BC/CO from June to August is likely to be caused by burning becoming more flaming (hot fires), and the decrease in BC/CO in September and October may be caused by smoldering (colder) fires. We found that aerosol hygroscopicity increases with decreasing altitude below 2km, and that enhanced BB hygroscopicity at lower altitudes is mainly due to a lower organic aerosol (OA) fraction, increased sulfate fraction, and greater hygroscopicity parameter of OA at lower altitudes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Low-iridium stabilized ruthenium oxide anode catalyst for durable proton-exchange membrane water electrolysis

While mixing iridium (Ir) with ruthenium oxide (RuO 2 ) has proven to be an effective strategy for reducing Ir loading in anode catalysts for proton-exchange membrane (PEM) water electrolysers, achieving industrially relevant long-term stability typically requires an Ir-rich, Ru-lean combination. Here, in this study, by combining density functional theory with Metropolis Monte Carlo methods, we discovered that sufficient stabilization in the RuO 2 lattice could be achieved with less than 50 at.% of Ir, and that Ir in the first subsurface layer plays a critical role. By effectively dispersing Ir dopants within the RuO 2 lattice, we demonstrated an Ir:Ru atomic ratio of only 1:6 that exhibited exceptional stability for over 1,500 h of continuous water electrolysis at 2 A cm −2 . Our Ru 6 IrO x catalyst has the potential to reduce Ir loading by 80% compared with current commercial PEM water electrolysers, and its stability was further validated under industrial testing conditions in a 25-cm 2 PEM electrolyser.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hybrid Doping Strategy with High‐Entropy Cu/Fe Surface Modification and Zr Bulk Incorporation for Ni‐Rich Cathodes

A hybrid doping strategy combining Zr 4+ bulk doping with high-entropy Cu 2+ /Fe 3+ surface doping is developed to enhance the structural and interfacial stability of Ni-rich layered oxide cathodes. Cu and Fe are selectively introduced at the particle surface via a surface-selective ion-exchange process, forming a ≈15 nm Fe-rich layer while preserving the layered framework. Compared to the pristine cathode, the hybrid sample exhibits significantly improved electrochemical performance in both half-cell and full-cell configurations. In half-cells, the hybrid retains 88.5% and 90.2% after 100 cycles at 1C under 4.6 and 4.5 V, respectively. During high-voltage full-cell cycling, the hybrid cathode maintains over 80% capacity retention, whereas the pristine counterpart retains less than 10% under identical conditions over the same cycling period. XPS, EELS, and DEMS analyses confirm improved oxygen retention, suppressed gas evolution, and stable surface chemistry, while DFT calculations indicate enhanced Me–O bonding in the selected Fe 0.75 Cu 0.25 (Mn 1/16 Co 2/16 Ni 13/16 )O 2 surface composition, which is identified through DFT-calculated mixing energy reaching a minimum at this ratio, indicating the most thermodynamically favorable configuration. In conclusion, these results demonstrate the effectiveness of this hybrid doping strategy in mitigating coupled degradation pathways in Ni-rich cathodes.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Early Stages in the Lifecycle of Polar Liquid-Bearing Clouds

Stratiform liquid-bearing clouds are ubiquitous over the polar regions, where they are predominantly mixed-phase. These polar clouds induce substantial radiative forcing on the surface and continuously modify the atmospheric thermodynamic budget, with direct implications for the polar ice pack resilience. However, the physical representation of these clouds is still a major challenge for climate models. A significant part of polar liquid-bearing cloud lifecycle is often manifested in a quasi-steady self-sustaining, persistent, and turbulent state, which is driven by longwave cloud radiative cooling and can last for multiple days. This self-sustaining cloud lifecycle stage has been thoroughly investigated in numerous studies, though some of its aspects such as precipitation still lack robust quantification and evaluation. The preceding cloud lifecycle stages, which may last up to several hours, have nonetheless remained widely overlooked. These preceding stages initiate at cloud formation, often in a stable and non-turbulent atmospheric layer and serve as a key junction between cloud persistence and cloud dissipation. These two contrasting cloud lifecycle trajectories pose the question if general circulation models (GCMs) can capture the full lifecycle accurately for the real physical reasons, a necessary condition to improve our confidence in climate projections given the changing polar climate. The purpose of this project was to improve the characterization and understanding of these early stages in the lifecycle of polar stratiform liquid-bearing cloud and to aid their representation in GCMs. This research relied on measurements from the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) field campaign, as well as the observations from the ARM West Antarctic Radiation Experiment (AWARE) and the permanent ARM site at Utqiagvik, North Slope of Alaska (NSA).

58 GEOSCIENCES↗
DOE OSTI2023

Low thermal conductivity in Bi 8 CsO 8 SeX 7 (X = Cl, Br) by combining different structural motifs

Understanding the structure–property relationships of materials in order to supress thermal conductivity is crucial for developing efficient thermoelectric generators and thermal barrier coatings. Low thermal conductivity materials can often contain a single dominant phonon scattering mechanism. Here, we highlight how combining different structural features into one material can aid in the design and identification of new materials with low thermal conductivities. We synthesise two new mixed-anion materials, Bi 8 CsO 8 SeX 7 (X = Cl and Br), with low thermal conductivities of 0.27(2) and 0.22(2) W m -1 K -1 respectively, measured along their c-axes at room temperature. The Bi 8 CsO 8 SeX 7 materials possess a combination of bond strength hierarchies, Cs + vacancies, and low frequency Cs + rattling. These different features significantly inhibit phonon transport along different crystallographic directions. Due to sharp bond strength contrast between the van der Waals gaps and [Bi 2 O 2 ] 2+ layers, the Bi 8 CsO 8 SeX 7 materials exhibit thermal conductivities <50% of the theoretical minimum when measured along the stacking direction. Conversely, the thermal conductivity associated with the ab-plane is reduced by Cs + rattling when compared to the structurally and compositionally related BiOCl.

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

Resource Recovery and Environmental Protection in Wyoming’s Greater Green River Basin Using Selective Nanostructured Membranes (Final Report)

Produced water (PW) represents a sizable waste stream that is co-generated with oil and natural gas production. In 2021 Wyoming ranked 8th and 9th, respectively in domestic oil and natural gas production. In 2017 Wyoming ranked as the 4th highest generator of PW in the U.S, accounting for 7% of the total volume generated. In the context of being the 3rd most arid state in the U.S., the value of water reuse becomes obvious. PW reuse, and resource recovery, in any form requires some level of treatment to remove particulates, residual (free, dispersed) hydrocarbons, organics, and salts. The level of treatment depends on the requirements of the reuse, or resource recovery, application. PW management systems in Wyoming employ in order of volume of PW managed the following management strategies: reinjection for enhanced oil recovery, surface discharge, deep well injection, evaporation ponds (impoundments), and commercial management/treatment. Complicating treatment efforts are the relatively high concentrations of organics (natural and synthetic), dispersed/free hydrocarbons, benzene-toluene-ethylbenzene, and xylenes (BTEX) compounds, biologicals, salts, and minerals. Hydrocarbons (dispersed/dissolved crude oils) and BTEX compounds, as well as synthetic organics, present economic and environmental concerns. The former represents lost revenue, while the latter results in negative environmental impacts like emissions from surface impoundments. The overall objective of this proposal was to synthesize superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes for selectively concentrating and then separating BTEX compounds and oil and grease (O&G) from PW originating from the Greater Green River Basin (GGRB) in Wyoming. Three specific research aims were pursued to accomplish this overall objective. This final report details the development of the superhydrophobic and superhydrophilic membranes, as well as the design of the membrane module prototypes specifically. The technoeconomic assessment is separately reported in another document. 1. Aim #1 – Material optimization and performance evaluation of superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes made by electrospinning/spraying. 2. Aim #2 – Design and construction of cross-flow membrane modules for selectively concentrating and then separating BTEX/oil from GGRB produced water. 3. Aim #3 – Techno-economic assessment of BTEX/oil recovery, and clean water production, using superhydrophilic/oleophobic and superhydrophobic/oleophilic membrane separation for GGRB PW. Superhydrophobic membranes were synthesized by electrospinning poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) nanofibers onto polyester (PET) substrates and electrospraying nano-carbon black/PVDF-HFP onto the nanofibrous layer. These membranes were characterized by high (>8000 liters per square meter per hour per bar (LMH/bar)) permeance values for pure hydrocarbon phases and a high hydrocarbon selectivity (>96%) when treating GGRB PW. All results were obtained when operating the membrane in a crossflow configuration representative of actual field operating conditions. Solvent/oil properties, specifically viscosity and total surface energy/tension, affected permeance across the membrane, which resulted in light mineral oil (394 LMH/bar) and o-xylene (1834 LMH/bar) being characterized by lower permeance values in the pure phase tests. Mixed phase fluxes between 40 to 80 LMH were obtained for the PW when operating the membrane at a feed pressure of 0.3 bar. Flux decreased as the mixed phase concentration in the feed decreased pointing to the importance of maximizing the collision efficiency between the emulsion and the membrane surface and maximizing the emulsion concentration in the feed and the turbulence within the feed channel. These tests demonstrated that the superhydrophobic membranes developed here are a viable hydrocarbon recovery method for GGRB PWs and should be pursued for testing in pilot-scale trials. Superhydrophilic membranes were successfully synthesized via electrospinning/spraying using polyacrylonitrile (PAN) nanofibers as a base nanofibrous matrix. Integration of polyaniline (PANI) into the nanofibrous matrix produced a superior membrane, for water filtration applications, relative to PAN alone and reduced graphene oxide (RGO) when integrated into the nanofibrous matrix. This conclusion was based on the PANI-PAN resistance to flux loss (fouling) when treating model solvent/oil solutions representative of GGRB PWs and field collected PW from the GGRB. The synthesized PAN membranes outperformed a commercially available PAN membrane designed for oil/water separation. This finding indicates that the surface chemical and physical characteristics of the electrospun membranes presents improved properties for filtration of challenging waters like GGRB PWs. The electrospun membranes therefore show promise overall as a substitute for conventionally polymerized membranes in PW treatment applications. The PANI-PAN membrane specifically presents superior performance characteristics for concentration O&G prior to treatment by the hydrocarbon recovery membrane and producing high-quality filtrate for reuse and/or additional treatment (desalination).

02 PETROLEUM↗
DOE OSTI2025

Magnitude and timescale of liquid water path adjustments to cloud droplet number concentration perturbations for nocturnal non-precipitating marine stratocumulus

Cloud liquid water path (L) adjusts to perturbations in cloud droplet number concentration (N) over time. We explore the magnitude and timescale of this adjustment in nocturnal non-precipitating marine stratocumuli using large eddy simulations of baseline conditions and aerosol seeding experiments for 22 meteorological conditions. The results confirm that the L adjustment (δL) slope (k) is more negative for simulation pairs with relatively low N and less negative for high N. Overall, k is unlikely to be lower than −0.4 within 24 h of seeding start, meaning the L adjustment is unlikely to fully offset the brightening due to the Twomey effect. After seeding, the δL becomes increasingly negative, which can be characterized by an exponential convergence. This evolution is governed by a short timescale around 5 h and lasts for around 8–12 h. It is driven by the feedback between entrainment, L, and boundary layer (BL) turbulence. Other processes, including radiation, surface fluxes, and subsidence, respond to the seeding weakly. This short timescale is insensitive to the amount of seeding, making the evolution of δL and some other deviations similar for different seeding amounts after appropriate scaling. The timescale of k evolution is closely related to the δL timescale and hence also short, while it could also be affected by the δN evolution. The results are most relevant to conditions where seeding is applied to a large area of marine stratocumulus in well-mixed and overcast BL where shear is not a primary source of turbulence.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evidence for Field-Dependent Charge Separation Caused by Mixed Phases in Polymer–Fullerene Organic Solar Cells

As organic photovoltaic performance approaches 20% efficiencies, causal structure–performance relationships must be established for devices to realize theoretical limits and become commercially competitive. Here, we reveal evidence of a causal relationship between mixed donor–acceptor interfaces and charge generation in polymer–fullerene solar cells. To do this, we combine a holistic loss analysis of device performance with quantitative synchrotron X-ray nanocharacterization to identify a >98% anticorrelation between field-dependent geminate recombination and nanodomain purity. Importantly, our analysis eliminates other possible explanations of the performance trends, a requirement to establish causality. The unprecedented granular level of our analysis also separates field-dependent and field-independent recombination at the interface, where we find for the first time that this system is free of field-independent recombination, a loss channel that plagues high-performance systems, including those with non-fullerene acceptors. Furthermore, this result broadens the case that minimizing mixed phases to promote sharp interfaces between pure aggregated domains is the ideal nanostructure for realizing theoretical efficiency limits of organic photovoltaics.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Low-temperature electroplating of zirconium: Ionic mixture methods

Non-aqueous ionic mixture electroplating allows for room-temperature or near-room-temperature applications of thin metal films, typically metals for which aqueous solvents cannot be used. While there are many methods of plating zirconium, each has disadvantages that ionic liquid plating could correct. However, ionic liquid plating requires further research and development, as a new class of solvents were only developed a few years ago. Current ionic liquids cost several thousand dollars per liter, yet produce films with less than 90% surface coverage as well as deposition of salt species that enable interdiffusion through the Zr. Film coverage needs to be increased while maintaining approximate room temperatures and lower solvent costs. Current ionic liquid technology has suffered from poor surface wetting and limited Zr diffusivity leading to dendrite formation which inhibits total surface coverage. Zr electroplating can be improved by application of room-temperature ionic mixtures as the plating medium. We have successfully demonstrated the capability to plate high-quality metallic zirconium layers using deep eutectic solvents (DES) and DES-ionic liquid (IL) mixtures. Plating thicknesses of up to 6 microns have been achieved, and the coatings are conformal to the substrate and not dendritic, with low contamination from the plating solution. Our current method uses the DES ethaline (a 1:2 ratio of choline chloride and ethylene glycol) to complex zirconium (IV) ions (present via the addition of ZrF4). We pulse plate the Zr from a bath with an overabundance of LiF, in accordance with prior literature. We have also had success in mixing the DES with ILs, such as Triethylsulfonium bis(trifluoromethylsulfonyl)imide, 1-Butyl-3-methylpyridinium bis(trifluormethylsulfonyl)imide, Methyl-trioctylammonium bis(trifluoromethylsulfonyl)imide, and Diethylmethyl(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)imide.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Marine Boundary Layer Cloud Boundaries and Phase Estimation Using Airborne Radar and In Situ Measurements During the SOCRATES Campaign over Southern Ocean

The Southern Ocean Clouds, Radiation, Aerosol Transport Experimental Study (SOCRATES) was an aircraft-based campaign (15 January–26 February 2018) that deployed in situ probes and remote sensors to investigate low-level clouds over the Southern Ocean (SO). A novel methodology was developed to identify cloud boundaries and classify cloud phases in single-layer, low-level marine boundary layer (MBL) clouds below 3 km using the HIAPER Cloud Radar (HCR) and in situ measurements. The cloud base and top heights derived from HCR reflectivity, Doppler velocity, and spectrum width measurements agreed well with corresponding lidar-based and in situ estimates of cloud boundaries, with mean differences below 100 m. A liquid water content–reflectivity (LWC-Z) relationship, LWC = 0.70Z0.29, was derived to retrieve the LWC and liquid water path (LWP) from HCR profiles. The cloud phase was classified using HCR measurements, temperature, and LWP, yielding 40.6% liquid, 18.3% mixed-phase, and 5.1% ice samples, along with drizzle (29.1%), rain (3.2%), and snow (3.7%) for drizzling cloud cases. The classification algorithm demonstrates good consistency with established methods. This study provides a framework for the boundary and phase detection of MBL clouds, offering insights into SO cloud microphysics and supporting future efforts in satellite retrievals and climate model evaluation.

MBL clouds over Southern Ocean↗
DOE OSTI2026

Deriving effective electrode–ion interactions from free-energy profiles at electrochemical interfaces

Understanding ion adsorption at electrified metal–electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, in this study, we systematically investigate the free energy profiles of Na + , Cl − , and F − ions at the Au(111)–water interface using enhanced sampling molecular dynamics with both classical force fields and machine-learned interatomic potentials (MLIPs). Our classical metadynamics results reveal a strong dependence of predicted ion adsorption on the Lennard-Jones parameters, highlighting that—without due care—standard mixing rules can lead to qualitatively incorrect descriptions of ion–metal interactions. We present a systematic methodology for tuning the cross term LJ parameters to control adsorption energetics in agreement with more accurate models. As a surrogate for an ab initio model, we employed the recently released Universal Models for Atoms MLIP, which validates classical trends and displays strong specific adsorption for chloride, weak adsorption for fluoride, and no specific adsorption for sodium, in agreement with experimental and theoretical expectations. By integrating molecular-level adsorption free energies into continuum models of the electric double layer, we show that specific ion adsorption substantially alters the interfacial ion population, the potential of zero charge, and the differential capacitance of the system. Our results underscore the critical importance of force field parameterization and advanced interatomic potentials for the predictive modeling of ion-specific effects at electrified interfaces and provide a robust framework for bridging molecular simulations and continuum electrochemical models.

Roncoroni, Fabrice [Lawrence Berkeley National Lab↗
DOE OSTI2026

Coupled Roles of Surface Chemistry and Hydrogen-Assisted Cycling in Ruthenium Atomic Layer Deposition on Silicon Oxides

Ruthenium (Ru) is a promising interconnect material for advanced semiconductor technologies due to its favorable scaling characteristics, including a short electron mean free path and strong electromigration resistance. In semiconductor integration, silicon oxide-based dielectrics serve as dominant insulating materials and constitute ubiquitous interfaces for metallization; however, their formation-dependent surface chemistry and its impact on Ru growth remain insufficiently explored. Here, we investigate Ru ALD on native oxide SiO x (N-SiO x ) and thermally grown SiO 2 (T-SiO 2 ) as model substrates using bis(ethylcyclopentadienyl)ruthenium(II) [Ru(EtCp) 2 ] under two distinct reactant-sequence environments: AB-type (Ru(EtCp) 2 /O 2 ) and hydrogenassisted ABC-type (Ru(EtCp) 2 /O 2 /H 2 ). Under the AB-type process, both N-SiO x and T-SiO 2 exhibit pronounced nucleation delay. N-SiO x shows earlier nucleation and higher nucleation density than T-SiO 2 , plausibly attributed to differences in surface hydroxyl populations. Similar temperature-dependent phase evolution is observed on both substrates, with mixed Ru and RuO 2 phases at 250 °C and predominantly metallic Ru at 300 °C accompanied by increased morphological roughening. In contrast, incorporating an H 2 subpulse (ABC-type) mitigates nucleation delay, particularly on hydroxyl-deficient T-SiO 2 , thereby reducing the substratedependent disparity observed under AB cycling. Moreover, RuO 2 formation is suppressed even at 250 °C on both substrates, shifting growth toward more metallic Ru with reduced resistivity (∼20 μΩ·cm at ∼ 20 nm on N-SiO x ). These trends suggest that H 2 influences the surface reaction pathway, contributing to enhanced metallic stabilization and altered early stage growth kinetics. Overall, this work clarifies the coupled roles of substrate chemistry and reactant-sequence design in governing Ru nucleation and early stage film evolution, providing insight relevant to next-generation interconnect integration and future area-selective deposition strategies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Suppressing Co-Crystallization of Halogenated Non-Fullerene Acceptors for Thermally Stable Ternary Solar Cells

While photovoltaic blends based on non-fullerene acceptors are touted for their thermal stability, this type of acceptor tends to crystallize, which can result in a gradual decrease in photovoltaic performance and affects the reproducibility of the devices. Two halogenated indacenodithienothiophene-based acceptors that readily co-crystallize upon mixing are studied, which indicates that the use of an acceptor mixture alone does not guarantee the formation of a disordered mixture. The addition of the donor polymer to the acceptor mixture readily suppresses the crystallization, which results in a fine-grained ternary blend with nanometer-sized domains that do not coarsen due to a high T g ≈ 200 °C. As a result, annealing at temperatures of up to 170 °C does not markedly affect the photovoltaic performance of ternary devices, in contrast to binary devices that suffer from acceptor crystallization in the active layer. The results indicate that the ternary approach enables the use of high-temperature processing protocols, which are needed for upscaling and high-throughput fabrication of organic solar cells. Further, ternary devices display a stable photovoltaic performance at 130 °C for at least 205 h, which indicates that the use of acceptor mixtures allows to fabricate devices with excellent thermal stability.

14 SOLAR ENERGY↗
DOE OSTI2023

Characterization of wind speed and directional shear at the AWAKEN field campaign site

The American wake experiment (AWAKEN) is taking place in northern Oklahoma, USA, close to the Atmospheric Radiation Measurement Southern Great Plains (ARM SGP) atmospheric observatory. The planning for the deployment of the instruments in this observational field campaign required an assessment of the wind characteristics of the site. This paper analyzes long-term data collected by instruments at the ARM SGP observatory to characterize the winds near the AWAKEN site. The analysis shows that this site experiences high wind shear and veer events with a large number of nocturnal low-level jets. A total of 7086 low-level jet wind profiles over 6 years are examined and found to be dominant from the south and southeast. Significant nocturnal wind veer is observed, which causes southerly wind near the surface to become westerly wind aloft. By identifying a strong relationship between atmospheric stability and wind shear, the wind shear at the site is predicted using the Monin–Obukhov similarity theory (MOST) and validated with the observational data collected by a scanning Doppler lidar. The results show that wind speed at a height of 91 m, a proxy hub height for wind turbines in this area, can be predicted from data collected at a height of 10 m with a bias of −0.35 and 0.65 m s−1 in unstable and stable atmospheric boundary layers, respectively. The bias of the predicted wind speed is mostly in the region of low wind speed, and wind speed above 5 m s−1 at a height of 91 m can be predicted with a bias of less than 0.2 m s−1, and the limitations of the MOST in predicting winds during the stably stratified boundary layer is well-observed.

17 WIND ENERGY↗
DOE OSTI2020

The significant impact of aerosol vertical structure on lower atmosphere stability and its critical role in aerosol–planetary boundary layer (PBL) interactions

The aerosol–planetary boundary layer (PBL) interaction was proposed as an important mechanism to stabilize the atmosphere and exacerbate surface air pollution. Despite the tremendous progress made in understanding this process, its magnitude and significance still have large uncertainties and vary largely with aerosol distribution and meteorological conditions. In this study, we focus on the role of aerosol vertical distribution in thermodynamic stability and PBL development by jointly using micropulse lidar, sun photometer, and radiosonde measurements taken in Beijing. Despite the complexity of aerosol vertical distributions, cloud-free aerosol structures can be largely classified into three types: well-mixed, decreasing with height, and inverse structures. The aerosol–PBL relationship and diurnal cycles of the PBL height and PM 2.5 associated with these different aerosol vertical structures show distinct characteristics. The vertical distribution of aerosol radiative forcing differs drastically among the three types, with strong heating in the lower, middle, and upper PBL, respectively. Such a discrepancy in the heating rate affects the atmospheric buoyancy and stability differently in the three distinct aerosol structures. Absorbing aerosols have a weaker effect of stabilizing the lower atmosphere under the decreasing structure than under the inverse structure. As a result, the aerosol–PBL interaction can be strengthened by the inverse aerosol structure and can be potentially neutralized by the decreasing structure. Moreover, aerosols can both enhance and suppress PBL stability, leading to both positive and negative feedback loops. This study attempts to improve our understanding of the aerosol–PBL interaction, showing the importance of the observational constraint of aerosol vertical distribution for simulating this interaction and consequent feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Improved Representation of Horizontal Variability and Turbulence in Mesoscale Simulations of an Extended Cold-Air Pool Event

Abstract Cold-air pools (CAPs), or stable atmospheric boundary layers that form within topographic basins, are associated with poor air quality, hazardous weather, and low wind energy output. Accurate prediction of CAP dynamics presents a challenge for mesoscale forecast models in part because CAPs occur in regions of complex terrain, where traditional turbulence parameterizations may not be appropriate. This study examines the effects of the planetary boundary layer (PBL) scheme and horizontal diffusion treatment on CAP prediction in the Weather Research and Forecasting (WRF) Model. Model runs with a one-dimensional (1D) PBL scheme and Smagorinsky-like horizontal diffusion are compared with runs that use a new three-dimensional (3D) PBL scheme to calculate turbulent fluxes. Simulations are completed in a nested configuration with 3-km/750-m horizontal grid spacing over a 10-day case study in the Columbia River basin, and results are compared with observations from the Second Wind Forecast Improvement Project. Using event-averaged error metrics, potential temperature and wind speed errors are shown to decrease both with increased horizontal grid resolution and with improved treatment of horizontal diffusion over steep terrain. The 3D PBL scheme further reduces errors relative to a standard 1D PBL approach. Error reduction is accentuated during CAP erosion, when turbulent mixing plays a more dominant role in the dynamics. Last, the 3D PBL scheme is shown to reduce near-surface overestimates of turbulence kinetic energy during the CAP event. The sensitivity of turbulence predictions to the master length-scale formulation in the 3D PBL parameterization is also explored. Significance Statement In this article, we demonstrate how a new framework for modeling atmospheric turbulence improves cold pool predictions, using a case study from January 2017 in the Columbia River basin (U.S. Pacific Northwest). Cold pools are regions of cold, stagnant air that form within valleys or basins, and improved forecasts could help to mitigate the risks they pose to air quality, transportation, and wind energy production. For the chosen case study, our tests show a reduction in temperature and wind speed errors by up to a factor of 2–3 relative to standard model options. These results strongly motivate continued development of the framework as well as its application to other complex weather events.

17 WIND ENERGY↗
DOE OSTI2021

New Compounds and Phase Selection of Nickel Sulfides via Oxidation State Control in Molten Hydroxides

Molten salts are promising reaction media candidates for the discovery of novel materials; however, they offer little control over oxidation state compared to aqueous solutions. Here, we demonstrated that when two hydroxides are mixed, their melts become fluxes with tunable solubility, which are surprisingly powerful solvents for ternary chalcogenides and offer effective paths for crystal growth to new compounds. We report that precise control of the oxidation state of Ni is achievable in mixed molten LiOH/KOH to grow single crystals of all known ternary K-Ni-S compounds. It is also possible to access several new phases, including a new polytope of β-K 2 Ni 3 S 4 , as well as low-valence KNi 4 S 2 and K 4 Ni 9 S 11 . KNi 4 S 2 is a two-dimensional low-valence nickel-rich sulfide, and β-K 2 Ni 3 S 4 has a hexagonal lattice. Moreover, using KNi 4 S 2 as a template, we obtained a new layered binary Ni 2 S by topotactic deintercalation of K. The new binary Ni 2 S has a van der Waals gap and can function as a new host layer for intercalation chemistry, as demonstrated by the intercalation of LiOH between its layers. The oxidation states of low-valence KNi 4 S 2 and Ni 2 S were studied using X-ray absorption spectroscopy and X-ray photoelectron spectroscopy. Density functional theory calculations showed large antibonding interactions at the Fermi level for both KNi 4 S 2 and Ni 2 S 2 corresponding to the flat-bands with large Ni-d$_{x^2}$$_{y^2}$ character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗