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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Using the Hottest Particles in the Universe to Probe Icy Solar System Worlds

We present results of our Phase 1 NIAC Study to determine the feasibility of developing a competitive, low cost, low power, low mass passive instrument to measure ice depth on outer planet ice moons, such as Europa, Ganymede, Callisto, and Enceladus. Indirect measurements indicate that liquid water oceans are likely present beneath the icy shells of such moons (see e.g.,the JPL press release "The Solar System and Beyond is Awash in Water"), which has important astrobiological implications. Determining the thickness of these ice shells is challenging given spacecraft SWaP (Size, Weight and Power) resources. The current approach uses a suite of instruments, including a high power, massive ice penetrating radar. The instrument under study, called PRIDE (Passive Radio Ice Depth Experiment) exploits a remarkable confluence between methods from the high energy particle physics and the search for extraterrestrial life within the solar system. PRIDE is a passive receiver of a naturally occurring radio frequency (RF) signal generated by interactions of deep penetrating Extremely High Energy (> 10^18 eV) cosmic ray neutrinos. It could measure ice thickness directly, and at a significant savings to spacecraft resources. At RF frequencies the transparency of modeled Europan ice is up to many km, so an RF sensor in orbit can observe neutrino interactions to great depths, and thereby probe the thickness of the ice layer.

Exploration↗
DOE OSTI2025

Fast oxygen redox enabled by flexible Al–O bonds in P2-type layered oxides for sodium batteries

Sodium-ion batteries (SIBs) exhibit significant potential for large-scale energy storage systems due to the abundance and low cost of sodium resources. Triggering lattice oxygen redox (LOR) in P2-type transition metal oxides is considered a promising approach to enhance energy density in SIB cathodes, providing high operating potential and substantial capacity. However, irreversible phase transitions associated with LOR, particularly from prisms (P-type stacking) to octahedrons (O-type stacking), lead to severe structural distortions and sluggish Na + diffusion kinetics. In this work, an Al-substitution strategy is proposed to suppress the formation of O-type stacking and instead promote the formation of a beneficial Z phase. Furthermore, the flexible Al-O bonds accommodate asymmetric variations in their occupied states during the sodiation process, mitigating local structural distortions through Al-O bond contraction. Stabilization of the local structure ensures the maintenance of a robust Na + diffusion pathway. As a result, the Al-substituted cathode achieves a low Na + diffusion barrier of 0.47 eV and delivers a capacity of 86 mAh/g even at a high current density of 1 A/g within 1.5–4.5 V, maintaining 62.5% capacity retention over 100 cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

DOE Plasma Science Center - Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems (Final Report DE-SC0001939)

Low temperature plasmas (LTPs) are the plasmas of electron-volt (eV) physics and eV technologies. LTPs have characteristic electron temperatures of a few eV and fractional ionizations that are typically small. Since LTPs have electron temperatures commensurate with the threshold energies of excited states in neutral atoms and molecules, power transfer from electrons to these atoms and molecules efficiently produces activated species (e.g., radicals, excited states, photons). Acceleration of ions in the sheaths of LTPs to energies of tens to hundreds of eV enable activation of surface modifying processes – sputtering, etching, deposition. With such properties, LTPs are often and beneficially used in technological devices, ranging from etching and deposition in microelectronics and solar cell fabrication, to hardening of surgical instruments. LTPs harbor fundamental science issues that are intellectually challenging and rewarding. At the same time, there are enormous societal benefits that are enabled by LTPs. The entire present-day and future information technology infrastructure owes its very existence to LTPs. Renewable energy sources, such as solar cell arrays, could not be economically produced in the absence of deposition and etching by LTPs. In acknowledgment of the importance of LTPs, the DOE Office of Fusion Energy Sciences supported the Plasma Science Center for Predictive Control of Plasma Kinetics: Multi-Phase and Bounded Systems from August 2009 to July 2021, consisting of an initial 5-year grant, 3 funded extensions and 2 no-cost extensions. This is the final report of the Center in which the productivity of the Center is discussed in terms of publications, impact and personnel. High-lights of the research performed in the Center are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advancing Federal Infrastructure Through Innovation: Selecting Electric Vehicle Charging Infrastructure Wisely

The Biden Administration's issuance of Executive Orders directly addressing and accelerating Federal fleet electrification places an onus on both fleet and facility managers. This panel will help fleet and facility personnel understand how to select EVSE infrastructure in terms of implementation, energy management, and costs of procurement, installation/deployment, and electricity. The panel will cover technology aspects to include managed EVSE, bi-directional charging, implications on local electrical systems and storage needs in certain cases to buffer power demand. Discussion will include various considerations relevant to ensuring adequate EVSE, balancing infrastructure needs, and upgrades with fleet needs. The panelists will discuss how to provide sufficient infrastructure support, including which stakeholders to involve, procurement impediments, easement locations, and requirements that arise during the design and implementation process.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2023

Initial Systems-Level Assessment of a Distributed Direct Air Capture System Concept at the Urban-scale (UrbanDAC)

Direct Air Capture (DAC) systems offer a promising solution for mitigating global carbon emissions by directly removing ambient carbon dioxide (CO 2 ) from the atmosphere. While future DAC facilities are typically envisioned as being large and centralized, small-scale systems present an alternative approach with advantages such as adaptability and lower uptake costs. By harnessing waste heat from the built environment, such small-scale systems become distributed DAC at the urban scale (UrbanDAC) that benefit from existing urban infrastructure, while presenting challenges such as identifying eligible buildings and sustainable transportation and storage of captured CO 2 . Collaborating with engineering experts and developers of a DAC unit that can be co-located with cooling towers of existing commercial buildings, this study explores the systems-level implications of UrbanDAC using a geographically explicit multi-decision criteria analysis (MCDA) framework. By considering various infrastructure and environmental factors, network analysis and geospatial techniques are applied to identify optimal building candidates for distributed DAC units within Knoxville, Tennessee, USA, as a representative mid-size city. The selected outputs of the MCDA are used to explore a scenario that assumes a CO 2 collection and transport route for 20 high-ranking candidate buildings; total carbon emissions, EV energy consumption, and net carbon dioxide removal (CDR) are then calculated. Results suggest that the spatial variation of optimal candidates between thriving commercial areas is an important planning consideration. Examining the feasibility of UrbanDAC at an urban planning level provides valuable insights into the barriers and enabling conditions for CDR in cities, where the vast majority of CO 2 emissions are produced, and supports decision-making processes for the implementation of decarbonization initiatives. Through this initial assessment, this research acts as a pilot study for an emerging technology that highlights the importance of distributed DAC technologies in addressing climate change and emphasizes the need for further research and exploration in this domain.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, and other applications due to its ultra- wide bandgap and low projected fabrication cost of high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles. Successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, providing opportunities for predictive process simulation. We use first-principles defect equilibrium calculations to simulate a 3-step growth- annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen- oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. This type converted Ga2O3 can create significant built-in field in a p-n junction with an adjoining n-type material and could enable vertical MOSFETs.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2024

Investigating Gadolinium-Lined Sodium-Iodide Neutron Detectors for Mobile Applications

For enhancing the effectiveness of nonproliferation efforts in neutron detection, most portable instruments rely on 6 Li scintillators, 10 B-based detectors, or gas-filled 3 He proportional counters. Additionally, gamma-ray detectors based on scintillators and semiconductors are often employed for search applications to find radioactive material in the field. These systems typically include dedicated detectors along with separate high voltage supplies and processing electronics for the gamma-ray and neutron detectors. Ideally, a portable radiation detection system should be lightweight, compact, and cost-effective. In the field, scintillators can serve a dual purpose: (1) detecting gamma-rays and (2) detecting neutrons. Gamma-ray detection with scintillators is based on the interaction of gamma-rays within the scintillating material, whereas neutron detection depends indirectly on neutron capture events. These capture events generate conversion electrons and gamma-rays, which can interact with the scintillator. For enhancing neutron capture, the scintillator can be surrounded by neutron absorber materials with a high neutron cross section. The resulting secondary electrons and gamma-rays from neutron interactions, depending on the absorber material used, can then be analyzed to detect the presence of neutron sources. Similarly, semiconductor-based detectors can be employed along with neutron absorbers as liners for neutron detection. 158 Gd has a significantly larger neutron cross section than 3 He, commonly used in gas-filled proportional counters, as shown in Figure 1. For thermal (0.025 eV) neutrons, the absorption cross section of 158 Gd is 10,000 times greater than that of 3 He (refer to Figure 1). This feature makes naturally occurring gadolinium, which consists of 24.8% 158 Gd, a promising neutron absorber material for use in combination with gamma-ray detectors–yielding a hybrid detector–for neutron detection.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2022

Garnet solid electrolyte blended LiNi 0.6 Mn 0.2 Co 0.2 O 2 as high-voltage stable cathodes for advanced lithium-ion batteries

Ni-rich LiNi 1-x Co x/2 Mn x/2 O 2 layered materials have been widely adopted as cathodes for current electric vehicles (EVs) due to their high gravimetric and volumetric energy densities. However, their high-voltage instability (e.g., > 4.3 V vsLi ) limited their usable capacities corresponding to about 60 – 70 % of theoretical capacities. The major problems of high-voltage operation stem from instability of Ni 3+/4+ at cathode-electrolyte interphase (CEI) in contact with electrolytes. Here we propose garnet-type Li 6.7 La 3 Zr 1.7 Ta 0.3 O 12 (LLZT) solid-electrolyte-blended LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC) as high-voltage stable cathodes. The LLZT not only passivates the CEI but scavenges protons and moisture in electrolytes. From well-balanced ionic and electronic transport properties, 5 wt% LLZT blended NMC cathodes delivered enhanced electrochemical performances in full-cells. Unlike other complicated coating processes, our proposed solid-electrolyte blending approach can be readily implementable in commercial Li-ion batteries due to its manufacturing friendliness, energy saving, and cost effectiveness.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

The Princeton Field-Reversed Configuration for Compact Nuclear Fusion Power Plants

The Princeton Field-Reversed Configuration (PFRC) nuclear fusion reactor concept is an innovative approach to fusion power generation prioritizing low neutron production and small size. Here, a combination of analytical modeling and numerical simulation shows that the novel heating approach generates an FRC with closed field lines. Simulation data from a single-particle Hamiltonian code predicts ms-scale plasma heating in reactor-scale conditions while PIC codes predict formation of warm FRC plasmas from initial mirror fields. The PFRC-1 and PFRC-2 experiments have heated electrons to energies well in excess of 100 eV and plasma durations to 300 ms, more than 10 4 times longer than the predicted tilt instability growth time. From these data, we have created a development plan and anticipated performance metrics for a fusion reactor based on the PFRC concept. The resulting 1–10 MW PFRC reactors would be suitable for diverse applications, from submarines to urban environments to space propulsion. PFRC is a steady-state, driven magnetic confinement device. Plasma, inside a cylindrical array of coils, is confined and heated by external RF antennae. PFRC would be ultra-low radiation due to both its fuel and small size. The choice of advanced fuels, deuterium and helium-3 (D– 3 He), may be enabled by the high-β FRC configuration. The small size of the reactor would enable rapid exhaust of the dangerous tritium ash. Low radiation would make the reactor safer to operate and, in combination with simple geometry and small size, dramatically lowers development and maintenance costs. This review paper gives an introduction to the physics of the PFRC and a summary of the PFRC-2 experiment results to date. It then discusses the future program plan and how PFRC reactors would be commercialized.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

UiO-66 Metal–Organic Framework as an Anode for a Potassium-Ion Battery: Quantum Mechanical Analysis

The natural abundance of potassium in the earth’s crust is 1000 times higher than that of lithium, so energy technologies built on potassium are more sustainable. Potassium-ion batteries have attracted considerable attention because of their relatively low cost and high operating potential, but questions remain about the best anode material for such batteries. Here, in this paper, we report first-principles computations based on density functional theory to investigate the performance of the UiO-66 metal–organic framework as an anode material for potassium-ion batteries; the goal is to provide a fundamental understanding of metal–organic framework (MOF)-based electrodes to guide the design and development of high-performance potassium-ion batteries. Our study includes the stability and electronic properties of potassiated structures and the mechanisms of potassium intercalation and diffusion in the framework. The results indicate that UiO-66 has a maximum specific capacity of 644 mAh/g as the anode of a potassium-ion battery. During potassiation, we observe charge transfer from potassium to carbon or oxygen of UiO-66 near the intercalated K. During K diffusion, the K migrates along the UiO-66 framework with a maximal migration energy barrier of 0.377 eV in the optimal pathway, which is much lower than the barriers for Li and Na diffusion in UiO-66. The diffusion coefficient of K in the anode is several orders of magnitude larger than those of Li and Na. This favors potassium ions over lithium ions or sodium ions when UiO-66 is the anode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Distinguishing Orbiting and Infalling Dark Matter Particles with Machine Learning

Dark matter halos are typically defined as spheres that enclose some overdensity, but these sharp, somewhat arbitrary boundaries introduce nonphysical artifacts such as backsplash halos, pseudo-volution, and an incomplete accounting of halo mass. A more physically motivated alternative is to define halos as the collection of particles that are physically orbiting within their potential well. However, existing methods to classify particles as orbiting or infalling suffer from trade-offs between accuracy, computational cost, and generalizability across cosmologies. We present an efficient, yet accurate, supervised machine learning approach using decision trees. The classification is based on only the particle radii and velocities at two epochs. Compared to detailed analysis of particle trajectories, we find that our model matches the classification of 97% of particles. Consequently, we are able to quickly and accurately reproduce the density profiles of the orbiting and infalling components out to many virial radii. We demonstrate that our model generalizes to a significantly different cosmology that lies outside the training data set. We make publicly available both our final model and the code to train similar models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The X-ray Integral Field Unit at the end of the Athena reformulation phase

The Athena mission entered a redefinition phase in July 2022, driven by the imperative to reduce the mission cost at completion for the European Space Agency below an acceptable target, while maintaining the flagship nature of its science return. This notably called for a complete redesign of the X-ray Integral Field Unit (X-IFU) cryogenic architecture towards a simpler active cooling chain. Passive cooling via successive radiative panels at spacecraft level is now used to provide a 50 K thermal environment to an X-IFU owned cryostat. 4.5 K cooling is achieved via a single remote active cryocooler unit, while a multi-stage Adiabatic Demagnetization Refrigerator ensures heat lift down to the 50 mK required by the detectors. Amidst these changes, the core concept of the readout chain remains robust, employing Transition Edge Sensor microcalorimeters and a SQUID-based Time-Division Multiplexing scheme. Noteworthy is the introduction of a slower pixel. This enables an increase in the multiplexing factor (from 34 to 48) without compromising the instrument energy resolution, hence keeping significant system margins to the new 4 eV resolution requirement. This allows reducing the number of channels by more than a factor two, and thus the resource demands on the system, while keeping a 4’ field of view (compared to 5’ before). Here, in this article, we will give an overview of this new architecture, before detailing its anticipated performances. Finally, we will present the new X-IFU schedule, with its short term focus on demonstration activities towards a mission adoption in early 2027.

Peille, Philippe [Centre National d’Etudes Spatial↗
DOE OSTI2025

Demand Response in Residential Energy Code: Technical Brief

As buildings account for over 75% of U.S. electricity use, effectively managing their loads can greatly facilitate the transition towards a clean, reliable grid. Grid-interactive efficient buildings (GEBs) combine efficiency and demand flexibility with smart technologies and communication to provide occupant comfort and productivity while serving the grid as a distributed energy resource (DER). In turn, GEBs can play a key role in ensuring access to an affordable, reliable, sustainable, and modern U.S. electric power system. Their national adoption could provide $\$$100-200 billion in U.S. electric power system cost savings over the next two decades. The associated reduction in CO 2 emissions is estimated at 6% per year by 2030 (DOE 2021). Building codes represent standard design practice in the construction industry and continually evolve to include advanced technologies and innovative practices. Historically, national model energy codes establish minimum efficiency requirements for new construction (ICC 2020). Expanding codes to support GEB capabilities is a pivotal step towards realizing demand flexibility in support of a clean grid by addressing capabilities to improve interoperability between smart building systems, the grid, and renewable energy resources. Realizing GEBs requires buildings with automated demand response (DR) capabilities that enable standardized communication with or control of, subject to explicit consumer consent, energy smart appliances or home energy management systems. This is achieved through direct or indirect (i.e., via an aggregator) communication between appliances and the electric grid. Energy codes can also support DR communication standardization and advance the deployment of building-integrated DERs such as energy storage, generation, and electric vehicles (EVs). Incorporating automated DR capabilities in energy codes provides many benefits to the consumers. Specifically, it aligns building electric load demand with intermittent renewable energy source availability, decreases peak load on the electric grid, allows buildings to respond to utility price signals, supports electrical network reliability and market growth of products and processes aligned with clean economic growth. The incorporation of DR into the model residential energy codes was considered for both the 2021 and 2024 International Energy Conservation Code (IECC) code development cycles. The approved DR measures in the 2021 cycle were removed in response to appeals (ICC 2020). Updated language was presented for consideration again for the 2024 IECC, where it was negotiated and again approved, and again removed in response to appeals (ICC 2024). This resulted in many sections, including sections on demand responsive controls, being moved to the credits options or an appendix as a voluntary application. This technical brief updates the proposed DR components such that they can be considered by states and local governments for direct incorporation into their codes, as well as for future IECC energy code development. The proposal refinements are intended to support consistency in approach and provide a degree of certainty for building owners, designers, contractors, manufacturers, and building and fire safety professionals. The scope of this technical brief includes three strategies for DR in residential buildings: 1) smart thermostats with demand-responsive control, 2) electric water heating incorporating demand-responsive controls and communication and 3) grid Integrated solar and energy storage systems.

2021 IECC↗
DOE OSTI2026

Enhancing the EVI-X National Framework to Address Emerging Energy Questions

This project advances the state-of-the-art in infrastructure analysis to better inform deployment strategies. It enhances NLR's EVI-X Suite, a set of tools supporting national network planning, local site design, and financial evaluation. These capabilities will position DOE to provide timely analysis and inform the strategic buildout of the national charging network. EVI-X development is closely coordinated with other DOE-funded efforts to ensure consistent, integrated use of key inputs and outputs, including EV adoption scenarios from NLR's TEMPO model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

A Strategy for Low-Mass Dark Matter Searches with Cryogenic Detectors in the SuperCDMS SNOLAB Facility

The SuperCDMS Collaboration is currently building SuperCDMS SNOLAB, a dark matter search focused on nucleon-coupled dark matter in the 1-5 GeV mass range. Looking to the future, the Collaboration has developed a set of experience-based upgrade scenarios, as well as novel directions, to extend the search for dark matter using the SuperCDMS technology in the SNOLAB facility. The experienced-based scenarios are forecasted to probe many square decades of unexplored dark matter parameter space below 5 GeV, covering over 6 decades in mass: 1-100 eV for dark photons and axion-like particles, 1-100 MeV for dark-photon-coupled light dark matter, and 0.05-5 GeV for nucleon-coupled dark matter. They will reach the neutrino fog in the 0.5-5 GeV mass range and test a variety of benchmark models and sharp targets. The novel directions involve greater departures from current SuperCDMS technology but promise even greater reach in the long run, and their development must begin now for them to be available in a timely fashion. The experienced-based upgrade scenarios rely mainly on dramatic improvements in detector performance based on demonstrated scaling laws and reasonable extrapolations of current performance. Importantly, these improvements in detector performance obviate significant reductions in background levels beyond current expectations for the SuperCDMS SNOLAB experiment. Given that the dominant limiting backgrounds for SuperCDMS SNOLAB are cosmogenically created radioisotopes in the detectors, likely amenable only to isotopic purification and an underground detector life-cycle from before crystal growth to detector testing, the potential cost and time savings are enormous and the necessary improvements much easier to prototype.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Come for predictions, stay for complexity: synthesis and experimental probing of ionic conductivity in Li 9 B 19 S 33

Lithium thioborates, despite their potential cost-effectiveness and low density, have received considerably less attention as solid electrolytes compared to their thiophosphate counterparts. A primary obstacle to their widespread investigation has been the inherent challenge in synthesizing single-phase materials. Computational studies have predicted several lithium thioborate phases exhibiting high ionic conductivity, with Li 9 B 19 S 33 notably predicted to reach 80 mS cm −1 . However, experimental validation of these theoretical predictions remains absent. This work addresses this gap by detailing a successful synthesis of the previously elusive Li 9 B 19 S 33 phase, facilitated by in situ temperature dependent powder X-ray diffraction. Our findings reveal the peritectic nature of phase formation, necessitating an excess of boron sulfide in the reaction mixture. We further present a comprehensive structural characterization of Li 9 B 19 S 33 utilizing spectroscopic techniques like NMR, FT-IR, and diffuse reflectance and report on its ionic conductivity. Solid-state 6 Li NMR line narrowing experiments revealed an ion mobility activation energy of 0.26 eV whereas activation energies derived from impedance spectroscopy measurements were significantly higher, resulting in lower than theoretically predicted ionic conductivity.

Oppong, Richeal A. [Iowa State Univ., Ames, IA (Un↗
DOE OSTI2022

Full 3D Kinetic Modeling and Quantification of Positive Streamer Evolution in an Azimuthally Swept Pin-to-Plane Wedge Geometry

Cathode-directed streamer evolution in near atmospheric air is modeled in 3D pin-to-plane geometries using a 3D kinetic Particle-In-Cell (PIC) code that simulates particle-particle collisions via the Direct Simulation Monte Carlo (DSMC) method. Due to the computational challenges associated with a complete 360° volumetric domain, a practical alternative was achieved using a wedge domain and a range of azimuthal angles was explored (5°, 15°, 30°, and 45°) to study possible effects on the streamer growth and propagation due to the finite wedge angle. A DC voltage of 6 kV is administered to a hemispherical anode of radius 100 μm, with a planar cathode held at ground potential, generating an over-volted state with an electric field of 4 MV/m across a 1500 μm gap. The domain is seeded with an initial ion and electron density of 10 18 m -3 at 1 eV temperature confined to a spherical region of radius 100 μm centered at the tip of the anode. The air chemistry model [1] includes standard Townsend breakdown mechanisms (electron-neutral elastic, excitation, ionization, attachment, and detachment collision chemistry and secondary electron emission) as well as streamer mechanisms (photoionization and ion-neutral collisions) via tracking excited state neutrals which can then either quench via collisions or spontaneously emit a photon based on specific Einstein-A coefficients [2, 3]. In this work, positive streamer dynamics are formally quantified for each wedge angle in terms of electron velocity and density as temporal functions of coordinates r, Φ, and z. Applying a random plasma seed for each simulation, particles of interest are tracked with near femtosecond temporal resolution out to 1.4 ns and spatially binned. This process is repeated six times and results are averaged. Prior 2D studies have shown that the reduced electric field, E/n, can significantly impact streamer evolution [4]. We extend the analysis to 3D wedge geometries, to limit computational costs, and examine the wedge angle’s effect on streamer branching, propagation, and velocity. Results indicate that the smallest wedge angle that produced an acceptably converged solution is 30°. The potential effects that a mesh, when under-resolved with respect to the Debye length, can impart on streamer dynamics and numerical heating were not investigated, and we explicitly state here that the smallest cell size was approximately 10 times the minimum λ D in the streamer channel at late times. This constraint on cell size was the result of computational limitations on total mesh count.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Modulating the Electron Affinity of Small Bipyridyl Molecules on Single Gold Nanoparticles for Plasmon-Driven Electron Transfer

Developing controlled platforms for plasmon-driven chemistry is of great importance in catalytic reactions at the nanoscale. We report anion radical formation for five bipyridyl complexes of varying degrees of electron affinity utilizing optically fo-cused intraband (594 nm) and interband (532 nm) pump excitation of single gold nanoparticles. The surface-enhanced Raman scattering (SERS) of anion radicals for the five non-resonant adsorbed molecules 2,2’-bipyridine (22BPY), 4,4’-bipyridine (44BPY), trans-1,2-bis(4-pyridyl)ethylene (BPE), 1,2-bis(4-pyridyl)acetylene (BPA), and 1,2-bis(4-pyridyl)ethane (BPEt) were detected using localized surface-plasmon resonance (LSPR) excitation with 785 nm. The electron affinity of the five bipyridyl complexes were determined using electrochemistry. Molecules with low electron affinity experienced high-er instances of radical anion formation under a plasmon-coupled intraband electron transfer excitation (594 nm) whereas molecules with high electron affinity showed a preference for anion radical formation under direct interband electron trans-fer excitation (532 nm). The lowest unoccupied molecular orbital (LUMO) energy levels for low electron affinity surface-bound molecules (22BPY, BPEt) are on average ~0.43 eV higher for high electron affinity surface-bound molecules (BPA, BPE, 44BPY) as calculated using time-dependent density functional theory, elucidating the importance of plasmon coupling to energy levels that facilitate charge transfer pathways. We also show the ability to ‘activate’ high vs low electron affinity single nanoparticles with the choice of pump excitation wavelength. The findings show the complex interplay between molecular electron affinity, orbital overlap with the density of states of the plasmonic metal, and excitation energetics of the pump laser wavelength. Potential applications of this work include enhanced control over molecular scale catalysis, biosensor design, and solar energy capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗