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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic density of states as the descriptor of elastic bond strength, ductility, and local lattice distortion in BCC refractory alloys

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we show that the electronic occupancy at the Fermi level, N(E f ), obtained from DOS is a key descriptor of alloy strength and ductility. Our comprehensive analysis of numerous body centered cubic (BCC) refractory high entropy alloys (RHEAs) shows an overwhelming correlation that low N(E f ) indicates strong bonds that have high stiffness resulting in high elastic constants. High bond stiffness indicates presence of covalent nature of bonds that are directional in nature resulting in resistance to deformation leading to high bulk (B) and shear (G) moduli. Consequently, N(E f ) provides a direct correlation to the tendency of alloy ductility evidenced in the Pugh ratio (G/B). As stiffer bonds result in lower local lattice distortion (LLD), N(E f ) are LLD are also found to be corelated which opens up a correlation to solid solution strengthening and yield strength. Thus, this work unveils fundamental correlations between N(E f ) and (1) elastic bond strength, (2) ductility, and (3) LLD. These correlations open opportunities for the design of high strength high ductile RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Distributive Nd-to-Yb Energy Transfer within Pure [YbNdYb] Heterometallic Molecules

Facile access to site-selective hetero-lanthanide molecules will open new avenues in the search of novel photophysical phenomena based on Ln-to-Ln' energy transfer (ET). This challenge demands strategies to segregate efficiently different Ln metal ions among different positions in a molecule. We report here the one-step synthesis and structure of a pure [YbNdYb] (1) coordination complex featuring short Yb···Nd distances, ideal to investigate a potential distributive (i.e., from one donor to two acceptors) intramolecular ET from one Nd 3+ ion to two Yb 3+ centers within a well-characterized molecule. The difference in ionic radius is the mechanism allowing to allocate selectively both types of metal ion within the molecular structure, exploited with the simultaneous use of two β-diketone-type ligands. To assist the photophysical investigation of this heterometallic species, the analogues [YbLaYb] (2) and [LuNdLu] (3) have also been prepared. Sensitization of Yb 3+ and Nd 3+ in the last two complexes, respectively, was observed, with remarkably long decay times, facilitating the determination of the Nd-to-Yb ET within the [YbNdYb] composite. This ET was demonstrated by comparing the emission of iso-absorbant solutions of 1, 2, and 3 and through lifetime determinations in solution and solid state. The comparatively high efficiency of this process corroborates the facilitating effect of having two acceptors for the nonradiative decay of Nd 3+ created within the [YbNdYb] molecule.

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

Modeling Europium (II/III) ion solvation in the LiCl-KCl eutectic mixture with polarizable force fields

Here, the solvation processes of Europium (II/III) ions within the molten salt eutectic mixture, 3LiCl-2KCl, are investigated over temperatures ranging from 673 K to 1173 K. New polarizable ion force fields are proposed to model Europium ions in a molten salt eutectic mixture with a goal of accurately capturing the underlying physics in the solutions. In contrast to rigid-ion models, the polarizable Drude model with an adjusted WBK (Wang-Buckingham) force field significantly improves predictions for diffusion coefficients, the average diffusion activation energy, and changes in excess ion chemical potential and partial molar entropy, producing good agreement with experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Boson star normal modes

Boson stars are gravitationally bound objects that arise in ultralight dark matter models and form in the centers of galactic halos or axion miniclusters. We systematically study the excitations of a boson star, taking into account the mixing between positive and negative frequencies introduced by gravity. We show that the spectrum contains zero-energy modes in the monopole and dipole sectors resulting from spontaneous symmetry breaking by the boson star background. We analyze the general properties of the eigenmodes and derive their orthogonality and completeness conditions which have non-standard form due to the positive-negative frequency mixing. The eigenvalue problem is solved numerically for the first few energy levels in different multipole sectors and the results are compared to the solutions of the Schrödinger equation in fixed boson star gravitational potential. The two solutions differ significantly for the lowest modes, but get close for higher levels. We further confirm the normal mode spectrum in 3D wave simulations where we inject perturbations with different multipoles. As an application of the normal mode solutions, we compute the matrix element entering the evaporation rate of a boson star immersed in a hot axion gas. The computation combines the use of exact wavefunctions for the low-lying bound states and of the Schrödinger approximation for the high-energy excitations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Mediated Fuel Cells: Soluble Redox Mediators and their Applications to Electrochemical Reduction of O2 and Oxidation of H2, Alcohols, Biomass, and Complex Fuels

Mediated fuel cells are electrochemical devices that produce power in a manner similar to that of conventional proton exchange membrane fuel cells (PEMFCs). They differ from PEMFCs in their use of redox mediators dissolved in liquid electrolyte to conduct oxidation of the fuel or reduction of the oxidant, typically O2, in bulk solution. The mediators transport electrons (and often protons) between the electrode and the catalysts or chemical reagents in solution. This strategy can help overcome many of the challenges associated with conventional fuel cells, including managing complex multi-phase reactions (as in O2 reduction) or the use of challenging or heterogeneous fuels, such as hydrocarbons, polyols and biomass. Mediators are also commonly used in enzymatic fuel cells, where direct electron transfer from the electrode to the enzymatic active site can be slow. This review provides a comprehensive survey of historical and recent mediated fuel cell efforts, including applications using chemical and enzymatic catalysts. Our research on in this field has been exploring a number of different topics and has been supported different funding sources: the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (molecular mediators for catalytic oxygen reduction); the Great Lakes Bioenergy Research Center, DOE Office of Science DE-SC0018409 (research on biomass-based fuels; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Catalysis Program, DE-FG02-05ER15690 (copper-catalyzed oxidation reactions); and the NIH NIGMS, R01 GM100143 and R35 GM134929 (use of molecular mediators for organic chemical synthesis).

Anson, Colin W.↗
DOE OSTI2021

Temperature and salt controlled tuning of protein clusters

The formation of molecular assemblies in protein solutions is of strong interest both from a fundamental viewpoint and for biomedical applications. While ordered and desired protein assemblies are indispensable for some biological functions, undesired protein condensation can induce serious diseases. As a common cofactor, the presence of salt ions is essential for some biological processes involving proteins, and in aqueous suspensions of proteins can also give rise to complex phase diagrams including homogeneous solutions, large aggregates, and dissolution regimes. Here, we systematically study the cluster formation approaching the phase separation in aqueous solutions of the globular protein BSA as a function of temperature (T), the protein concentration (c p ) and the concentrations of the trivalent salts YCl 3 and LaCl 3 (c s ). As an important complement to structural, i.e. time-averaged, techniques we employ a dynamical technique that can detect clusters even when they are transient on the order of a few nanoseconds. By employing incoherent neutron spectroscopy, we unambiguously determine the short-time self-diffusion of the protein clusters depending on c p , c s and T. We determine the cluster size in terms of effective hydrodynamic radii as manifested by the cluster center-of-mass diffusion coefficients D. For both salts, we find a simple functional form D(c p , c s , T) in the parameter range explored. The calculated inter-particle attraction strength, determined from the microscopic and short-time diffusive properties of the samples, increases with salt concentration and temperature in the regime investigated and can be linked to the macroscopic behavior of the samples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗
DOE OSTI2022

Decarbonizing the Building Sector: A Human-Centered Study Focused on Small/Light Commercial Building Energy Equity

Decarbonization of the building sector is no small feat; buildings account for 40% of primary energy consumption, and fossil-fuel combustion in buildings leads to roughly 30% of total greenhouse gas emissions. Energy efficiency, electrification and smart technologies are fundamental strategies to reduce consumption and shift away from fossil-fuel use in buildings. This energy transition carries significant societal risks unless the shift is carried out with equity and justice as a top priority. Low-income, vulnerable and communities of color have higher energy burdens compared to affluent populations. Furthermore, systemic racism and historic exclusionary policies have resulted in increased risks (environmental, climatic, economic, and social) to low-income and communities of color, and underserved communities often do not have financial resources for, or access to, advanced building technologies. The U.S. Department of Energy is funding research to characterize and develop solutions to the challenges of equity and justice that complicate the ability of communities to contribute to goals for decarbonization. Our project has a specific focus on small commercial buildings and the businesses that occupy them. Significantly less is known about the burdens and risks these businesses experience or the challenges they face in pursuing decarbonization, or how those are affected by income and race, in comparison to research on energy equity and justice for diverse households. The project team includes the Pacific Northwest National Laboratory, Arizona State University and Clark Atlanta University. Researchers are conducting semi-structured interviews with small business owners in underserved communities in Phoenix and Atlanta, followed by a survey distributed to the larger community to learn more about the equity and justice issues that communities with different racial, economic, and cultural backgrounds face. Results will help inform an actionable and replicable framework for engaging small commercial building owners/operators to catalyze the reduction of energy burdens and increase equity.

Antonopoulos, Chrissi A.↗
DOE OSTI2025

Shining light on nanoscale ‘vine-on-stick’ eutectic structures in the Al-Ce-Ni system

Multiphase eutectics often comprise entangled solid phases with nanoscale periodicity, making it difficult to unravel their 3D connectivity using conventional 2D techniques. Among such systems, the three-phase eutectic Al-Al 11 Ce 3 -Al 3 Ni stands out for its ultrafine (∼100 nm) interphase spacing and promising creep resistance, yet its microstructure remains relatively unexplored despite its potential for high-temperature applications. Here, we use scanning hard X-ray microscopy with an unprecedented ∼10 nm pixel size to resolve its 3D morphology. Reconstructions reveal a novel “vine-on-stick” motif, wherein Al 11 Ce 3 wraps around Al 3 Ni pillars. Analysis of phase tortuosities confirms that Al 11 Ce 3 exhibits more convoluted morphologies than Al 3 Ni. No orientation relationship was observed between the two intermetallics, suggesting that growth is controlled by local solute gradients rather than epitaxy. Fragmentation of intermetallics along their longitudinal axis suggests a Rayleigh-type breakup mechanism in solid state. The “vine-on-stick” pattern may generalize to other alloy systems with variable interfacial anisotropies and low mutual solubilities.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Transforming Energy through Sustainable Mobility: Expanding Energy-Efficient Mobility Options

As the nation's premier facility for energy-efficient transportation research and development solutions, NREL blazes new trails with a whole-system approach that combines vehicle, building, and infrastructure connectivity and automation to optimize mobility and increase energy efficiency. NREL also explores new options for high-performance engines to maximize energy efficiency and on-road vehicle performance, while minimizing emissions, enhancing energy security, increasing U.S. jobs, and lowering drivers' costs.

ADVANCED PROPULSION SYSTEMS,DIRECT ENERGY CONVERSI↗
DOE OSTI2024

Benchmarking Guanidinium Organosulfonate Hydrogen-Bonded Frameworks for Structure Determination of Encapsulated Guests

Single crystal X-ray diffraction (SCXRD) is arguably the most definitive method for molecular structure determination, but it is often challenged by compounds that are liquids or oils at room temperature or do not form crystals adequate for analysis. Our laboratory previously reported a simple, cost-effective, single-step crystallization method based on guanidinium organosulfonate (GS) hydrogen bonded frameworks for structure determination of a wide range of encapsulated guest molecules, including assignment of the absolute configuration of chiral centers. Herein, we expand on those results and report a head-to-head comparison of the GS method with adamantoid “molecular chaperones”, which have been reported to be useful hosts for structure determination. Inclusion compounds limited to only two GS hosts are characterized by low R1 values and Flack parameters, infrequent disorder of the host and guest, and manageable disorder when it does exist. The structures of some target molecules that were not included or resolved using the adamantoid chaperones were successfully included and resolved by the GS hosts, and vice versa. Of the 32 guests attempted by the GS method, 31 inclusion compounds afforded successful guest structure solutions, a 97% success rate. The GS hosts and adamantoid chaperones are complementary with respect to guest inclusion, arguing that both should be employed in the arsenal of methods for structure determination. Furthermore, the low cost of organosulfonate host components promises an accessible route to molecular structure determination for a wide range of users.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ammonium Looping with Membrane Absorber and Distributed Stripper for Enhanced Algae Growth

The objective of this project is to conduct a comprehensive investigation to develop and demonstrate a practical, reliable, and cost-effective integrated carbon dioxide (CO 2 ) capture and biofixation process for algae production. This process utilizes a chemical hindered ammonium solution (NH 4 OH) as both a capture reagent and an algae nutrient. The membrane absorber employed in the system ensured minimal ammonia (NH 3 ) emissions in the treated flue gas. Additionally, distributed solar-energy powered strippers located near the bioreactor modules facilitate solvent regeneration and enable just-in-time delivery of CO 2 and NH 3 to the algae, thereby minimizing the pH swing for enhanced productivity. The proposed membrane CO 2 absorber and solar-powered stripper is designed and seamlessly integrated with the existing 0.1 MWth bench-scale CO 2 capture system (CCS) and open raceway ponds (ORPs) at the University of Kentucky Center for Applied Energy (UK CAER) campus. The entire integrated process has undergone construction, operation, testing, and analysis. Furthermore, technology has been evaluated with a techno-economic analysis (TEA), technology gap analysis (TGA), life-cycle analysis (LCA), and a technology maturation plan (TMP). This project was performed within two budget periods, 54 months in duration. There are fourteen Project Tasks, twelve Milestones and four Success Criteria.

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

Knowledge gaps for neuromorphic ionic computing

BACKGROUND Neuromorphic computing, inspired by the human brain’s ability to process information efficiently, represents a transformative approach to computation. In this Review, we explore the emerging field of neuromorphic ionic computing, which leverages ionic conduction and coupling to mimic neural processes, and identify critical knowledge gaps that must be addressed to realize its full potential. A central theme of the discussion is energy efficiency, a challenge that is both a limitation and an opportunity for this technology. Although complementary metal-oxide semiconductor (CMOS)–based neuromorphic technologies have made strides in scaling to billions of neurons and are increasingly applied in artificial intelligence and numerical computing, they remain orders of magnitude behind the human brain in terms of connectivity and energy efficiency. Neuromorphic ionic computing promises to overcome these limitations by leveraging the distinct architectural and operational principles of the brain. Our brains achieve this energy efficiency by combining several key features: using the same network elements to store and process information; using an incredibly complex and massively interconnected three-dimensional (3D) network of locally active elements that enables sparsity, robustness in the presence of noise, adaptation, and life-long learning; computing at comparatively low voltage and frequency; and last, taking advantage of a plethora of ions and small molecules as information carriers. Here, we propose that ionic computing systems can take advantage of similar features to achieve substantial gains in energy efficiency. ADVANCES Since the first reports of neuromorphic ionic behavior in nanofluidic channels, we have witnessed an explosion of reports that used ionic devices to produce synaptomimetic behaviors. However, achieving the goals of ionic computing requires not only implementation of much more sophisticated device functionality but also overcoming fundamental barriers in materials science, device architecture, and system integration. Current ionic devices, even those incorporating state-of-the-art materials, still suffer from limited functionality and stability, which restrict their performance and increase energy demands. Developing new materials with enhanced ionic properties is essential to overcome these limitations. Similarly, the design of neuromorphic devices must evolve to leverage the particular advantages of ionic processes. Existing architectures often follow a single-information-carrier logic of conventional electronics or are constructed of mesoscale fluidics, failing to capitalize on the energy-efficient mechanisms inherent to ionic systems or implement the multiple-information-carrier paradigm. Current neuromorphic chips focus on large-scale networks of analog memory elements based on mechanisms such as charge trap (flash), filamentary, phase change, or spin, which are built on top of a network of artificial CMOS neurons. Although such prototype networks have achieved impressive performance, it is difficult to envision how they can implement the key features such as massive connectivity, sophisticated plasticity, adaptability, sparsity, and “multichromatic” computing. Although small-scale devices have demonstrated promising results, integrating them, maintaining energy efficiency, and implementing temperature control as systems grow in complexity and size to computationally relevant scale remain major hurdles. Furthermore, interfacing neuromorphic ionic devices with existing computing technologies presents technical and conceptual challenges that will require innovative approaches that combine insights from neuroscience, materials science, and engineering. OUTLOOK Despite these challenges, the potential impact of neuromorphic ionic computing is profound with potential applications ranging from artificial intelligence to robotics and beyond. We also argue that neuromorphic ionic computing systems should not, at least in the beginning, compete with CMOS technologies but rather should focus on applications that require extreme energy efficiency with chemical and/or biological compatibility, such as biomedical applications (for example, brain-computer interfaces), environmental monitoring, and agricultural and food applications. Ultimately, this Review highlights the crucial role of interdisciplinary collaboration in advancing the field. Neuromorphic ionic computing is not merely a technological innovation; it represents a substantial step toward sustainable computation, aligning with the growing demand for energy-conscious solutions in a world that is increasingly reliant on data and computation.

Neuromorphic↗
DOE OSTI2026

Empirical scaling of the L–H threshold power for metal wall tokamaks using a multi-device database

The empirical scaling for the H-mode power threshold in tokamaks has been revisited using a database with threshold data from machines with a metallic first wall as part of International Tokamak Physics Activity (ITPA) task TC-26. The database contains discharges from ASDEX Upgrade (AUG) (W), JET (Be/W) and Alcator C-Mod (Mo). This was motivated by reports that in like-for-like discharges the power threshold was reduced by approximately 30% after the change from carbon based to metallic first wall materials on AUG (Ryter et al 2013 Nucl. Fusion 53 113003) and JET (Maggi et al 2014 Nucl. Fusion 54 023007). The database contains L–H transition data for all hydrogen isotopes and mixtures, including T and DT from the recent JET campaigns. Compared to the ITPA 2008 scaling (Martin et al 2008 J. Phys.: Conf. Ser. 123 012033), the metal wall scaling has a smaller magnetic field exponent but a larger density exponent. We present an additional parameter to capture the strong dependence of the L–H power threshold (approx. factor 2) on the magnetic configuration in the divertor on JET. The scaling recovers the approximate inverse isotope mass scaling of the threshold power. Alternative scalings involving the plasma current and poloidal magnetic field are explored. Despite the reduction in threshold observed earlier, the scalings based on the metal wall database do not necessarily extrapolate to a lower threshold for ITER compared to the ITPA 2008 scaling, especially at high density. The divertor configuration effect induces the largest uncertainty in the extrapolation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

The Complexity and Challenges of Irradiation-Induced Phase Instability Phenomenon in Nuclear Power Plant Components

High energy irradiation by neutrons or ions of metastable austenitic 300-series steels appears to initiate formation of bcc-phases with different morphology and elemental composition compared to that of retained ferrite. Extensive formation of specific Fe-rich ferrite was observed on the grain boundaries of annealed Russian steel 12Cr18Ni10Ti, an analog of AISI 321, after irradiation in the center-core region of sodium-cooled BN-350 fast reactor (SFR) doses up to 57 dpa at ~1×10-6dpa/sec. The ferrite fraction determined from scanning electron microscopy (SEM) closely matched the magnetic fraction determined using a ferritscope confirmed by X-ray diffraction analysis and selected area diffraction patterns. Chemical composition of the secondary phases was determined by energy dispersive X-ray analysis using transmission electron microscope, showing Fe-rich ferrite domains. Fe-ion irradiation (2.3 MeV) was used to study the accumulation of ferrite and martensite phases at higher dpa rates. The very high etchability of these ferrite particles in alcohol-based solutions may signal a very high etching in hot water, leading to accelerated intergranular cracking, especially upon long-term exposure during extended plant lifetimes.

D a, Merezhko↗
DOE OSTI2026

Structural and physicochemical insights into pH-responsive poly(DEAEMA- co -HEMA)-grafted mesoporous silica nanoparticles

Mesoporous silica nanoparticles (SiO 2 ) grafted with responsive polymer shells are versatile hybrid systems. Understanding their three-dimensional organization in the hydrated state remains a significant challenge. Here, in this study, SiO 2 nanoparticles were functionalized with a poly(DEAEMA-co-HEMA) shell via a “grafting-from” polymerization strategy in aqueous media. Successful surface modification was confirmed by FTIR, thermogravimetric analysis, transmission electron microscopy, X-ray photoelectron spectroscopy, N 2 sorption, and ζ-potential, yielding grafting contents of 22% (p1 DEAEMA-co-HEMA ) and 49% (p2 DEAEMA-co-HEMA ). Small-angle neutron scattering (SANS) with solvent contrast variation was employed to elucidate the solution-state core–shell architecture of p1 and p2 hybrids at pH 2, where the grafted polymer shell is protonated and highly hydrated. Near contrast matching of the silica core, theoretically estimated at 58% D 2 O, suppressed the scattering intensity, enhancing sensitivity to the polymer shell. Constrained core–shell ellipsoid modeling across solvent contrasts revealed a systematic increase in shell thickness, overall particle dimensions, and shell anisotropy with increasing grafting content. In solution, the hydrated polymer shells were markedly more extended and structurally anisotropic than suggested by dry-state techniques structural characterization, highlighting the importance of solution-state structural analysis for accurately describing grafted polymer architectures.

Core-shell biomaterials↗
DOE OSTI2019

Collaboration with NSTX in Calculations of Radiofrequency and Neutral Beam Heating and Current Drive

The overall objective of this project was to advance the understanding of heating and current drive necessary for toroidal magnetic confinement fusion energy reactors, and to provide accurate models for these sources to aid in understanding magneto-hydrodynamic, transport and boundary physics issues. Increased understanding is provided by computer simulation using the underlying physics laws, and will lead to greater reliability and increased efficiency of a power producing fusion reactor. The proposed work entailed applications of existing CompX Fokker-Planck, ray tracing, full-wave microwave, and particle diffusion calculator codes to the National Spherical Torus Experiment at Princeton Plasma Physics Laboratory. Special features of NSTX include that large ion orbits are emphasized in its geometry and thus offer a major opportunity within fusion research for focused exploration of their ubiquitous effects, including comparison with simulation codes. The CompX CQL3D Fokker-Planck code was be further adapted to the finite-orbit-width physics. Comparison with experiment ensured that the computer codes have sufficient accuracy to accurately model the experiments. Nonthermal distributions of energetic ions are produced in experiments-- and modeled with the codes-- exhibiting the signatures of auxiliary heating, transport, and radiation processes within the plasma. Using physics-based modeling, in conjunction with experimental data, nonthermal distributions can provide keys to validation and quantification of auxiliary heating physics. Nonthermal distributions also hold particular information on radial transport processes, not obscured by the smoothing Maxwellization effects of Coulomb collisions. Generally, radial transport is not well understood but is a key to efficient fusion energy production. By comparison with Fokker-Planck modeling, the velocity dependence of radial transport coefficients becomes experimentally accessible, particularly in cases of well-modeled sources such as neutral beams, fast wave power, or the toroidal electric field. It is clear from modeling of fast-wave interactions with ions that finite-orbit-width effects play a significant role. For example, a different set of ions is computed to intersect a given cyclotron resonance depending on whether or not radial orbit drifts are taken into account. Also, radial transport, associated bootstrap current, and alpha channeling depend on radial drifts. Ion cyclotron heating above the first harmonic interacts preferentially with higher velocity ions, giving large radial drifts. The CQL3D Fokker-Planck code, maintained by the proposers, is a physics based model used extensively within the US fusion community to compare with and interpret experimental observations. At the beginning of this grant, bounce-averages of the rf quasilinear and other operators have been performed neglecting the radial drifts which give finite orbit widths to the particle orbits. The proposed work included a major upgrade to CQL3D to include finite-orbit-width effects be accounted for by performing the bounce-averages of rf and neutral beam fast ions along guiding center orbits. This CQL3D enhancement provided microwave and neutral beam contributions to neoclassical radial transport coefficients for nonthermal distributions, and substantially increased the comprehensiveness of the ion model. Additional work validated Fokker-Planck and ray tracing modeling of neutral beam and high harmonic fast wave absorption and current drive against the NSTX experiment, as had been very successful for electron cyclotron current drive in the DIII-D tokamak at General Atomics and lower hybrid waves on C-Mod at MIT. The validation work was in conjunction with staff and graduate students at Princeton Plasma Physics Laboratory. This DOE grant supported fusion energy research, a potential long-term solution to the world's energy needs. The research grant under consideration, DE-SC0006614, provided research support at the 0.3 Full-Time-Equivalent level for application of computer models to aid in understanding and projecting efficacy of heating and current drive sources in the National Spherical Torus Experiment, a tokamak variant, at the Princeton Plasma Physics Laboratory. The NSTX experiment explores the physics of very tight aspect ratio, almost spherical tokamaks, aiming at producing steady-state fusion plasmas. The current drive is an integral part of the steady-state concept, maintaining the magnetic geometry in the steady-state tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Excited-state structure of copper phenanthroline-based photosensitizers

Cu diimine complexes present a noble metal free alternative to classical Ru, Re, Ir and Pt based photosensitizers in solution photochemistry, photoelectrochemical or dye-sensitized solar cells. Optimization of these dyes requires understanding of factors governing the key photochemical properties: excited state lifetime and emission quantum yield. The involvement of exciplex formation in the deactivation of the photoexcited state is a key question. Here, we investigate the excited-state structure of [Cu(dmp) 2 ] + and [Cu(dsbtmp) 2 ] + (dmp = 2,9-dimethyl-1,10-phenanthroline, dsbtmp = 2,9-di-sec-butyl-3,4,7,8-tetramethyl-1,10-phenanthroline) using pump–probe X-ray absorption spectroscopy (XAS) and DFT. Features of XAS that distinguish flattened tetrahedral site and 5-coordinated geometry with an additional solvent near Cu(II) center are identified. Pump–probe XAS demonstrates that for both complexes the excited state is 4-coordinated. For [Cu(dmp) 2 ] + the exciplex is 0.24 eV higher in energy than the flattened triplet state, therefore it can be involved in deactivation pathways as a non-observable state that forms slower than it decays. For [Cu(dsbtmp) 2 ] + the excited-state structure is characterized by Cu–N distances of 1.98 and 2.07 Å and minor distortions, leading to a 3 orders of magnitude longer excited-state lifetime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗