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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 OSTI2014

X-ray and Sunyaev-Zel'Dovich properties of the warm-hot intergalactic medium

We use numerical simulations to predict the soft X-ray ([0.4-0.6] keV) and Sunyaev-Zel'dovich (SZ) signal (at 150 GHz) from a large-scale structure in the universe and then compute two-point statistics to study the spatial distribution and time evolution of the signals. The average X-ray signal predicted for the warm-hot intergalactic medium (WHIM) is in good agreement with observational constraints that set it at about 10% of the total diffuse X-ray background. The characteristic angle computed with the autocorrelation function is of the order of some arcminutes and becomes smaller at higher redshift. The power spectrum peak of the SZ due to the WHIM is at l ∼ 10,000 and has an amplitude of ∼0.2 μK{sup 2}, about one order of magnitude below the signal measured with telescopes like Planck, Atacama Cosmology Telescope, and South Pole Telescope. Even if the high-redshift WHIM signal is too weak to be detected using X-rays only, the small-scale correlation between X-ray and SZ maps is dominated by the high-redshift WHIM. This makes the analysis of the SZ signal in support of X-rays a promising tool to study the early time WHIM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

On the Jet–Ejecta Interaction in 3D GRMHD Simulations of a Binary Neutron Star Merger Aftermath

Short γ-ray burst (sGRB) jets form in the aftermath of a neutron star merger, drill through disk winds and dynamical ejecta, and extend over four to five orders of magnitude in distance before breaking out of the ejecta. We present the first 3D general-relativistic magnetohydrodynamic sGRB simulations to span this enormous scale separation. They feature three possible outcomes: jet+cocoon, cocoon, and neither. Typical sGRB jets break out of the dynamical ejecta if (i) the bound ejecta's isotropic equivalent mass along the pole at the time of the BH formation is ≲10 -4 M ⊙ , setting a limit on the delay time between the merger and BH formation, otherwise, the jets perish inside the ejecta and leave the jet-inflated cocoon to power a low-luminosity sGRB; (ii) the postmerger remnant disk contains a strong large-scale vertical magnetic field, ≳1015 G; and (iii) if the jets are weak (≲10 50 erg), the ejecta's isotropic equivalent mass along the pole must be small (≲10 -2 M ⊙ ). Generally, the jet structure is shaped by the early interaction with disk winds rather than the dynamical ejecta. As long as our jets break out of the ejecta, they retain a significant magnetization (≲1), suggesting that magnetic reconnection is a fundamental property of sGRB emission. The angular structure of the outflow isotropic equivalent energy after breakout consistently features a flat core followed by a steep power-law distribution (slope ≳3), similar to hydrodynamic jets. In the cocoon-only outcome, the dynamical ejecta broadens the outflow angular distribution and flattens it (slope ~1.5).

Jets↗
DOE OSTI2020

Very massive tracers and higher derivative biases

Most of the upcoming cosmological information will come from analyzing the clustering of the Large Scale Structures (LSS) of the universe through LSS or CMB observations. It is therefore essential to be able to understand their behavior with exquisite precision. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a consistent framework to make predictions for LSS observables in the mildly non-linear regime. Herein we focus on biased tracers. We argue that in calculations at a given order in the dark matter perturbations, highly biased tracers will underperform because of their larger higher derivative biases. A natural prediction of the EFTofLSS is therefore that by simply adding higher derivative biases, highly massive tracers should perform comparably well. We implement this prediction for the halo-halo and the halo-matter power spectra at one loop, and the halo-halo-halo, halo-halo-matter, and halo-matter-matter bispectra at tree-level, and compare with simulations. We find good agreement with the prediction: at $z$ = 0, for all tracers, we are able to match the power spectra up to $k ≃$ 0.28$h$ Mpc -1 , as well as a small set of about 10 2 bispectra triangles up to $k ≃$ 0.17$h$ Mpc -1 . We also discuss the limitations of our study and some avenues to pursue to further establish these findings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A Physics-Based Data-Driven Approach for Modeling of Environmental Degradation in Elastomers

Abstract Elastomers are now commonly used in a number of industries, including aerospace, structure, transportation, shipbuilding, and automotive, due to their excellent workability, formability, and flexibility. During their activity, elastomers are subjected to harsh environmental conditions, which decreases their resilience. False predictions made early in their lives can have major financial and environmental implications. Elastomers’ performance and properties, such as strength, durability, and density, are influenced by chemical changes in these materials, known as degradation, which occurs over time. This process can alter the morphology of a polymer matrix as well as cause chain scission and cross-linking, resulting in different behaviors than that of the unaged material. To demonstrate the effect of thermaloxidative aging on the mechanical behavior of elastomers, several experimental and theoretical models have been proposed. In view of the large volume of experimental data available on micro-structural evolution in the course of aging, we propose a physics-based data-driven approach to overcome the shortcomings of both phenomenological and micro-mechanical models. This work presents a novel thermodynamically consistent, multiagent machine-learned model for predicting the constitutive behavior of cross-linked elastomers during environmental aging, such as thermo-oxidative and hydrolytic aging for various states of deformation. Single mechanism degradation changes the polymer matrix over time where it is causing chain scission, reduction of cross-links, and morphology change. To capture the idealized Mullins effect and permanent set due to the effect of single aging mechanisms on nonlinear mechanical responses of elastomers, we propose a data-driven model for simulating inelastic elements in a polymer matrix. By using a sequential order reduction, we were able to reduce the 3D stress-strain tensor mapping problem to a small number of super-constrained 1D mapping problems. To systematically classify such mapping problems into a few categories, an assembly of multiple replicated conditional neural network learning agents (L-agents) is used based on our recent work. Each category is represented by a different type of agent. The effect of deformation history, aging time, and aging temperature is captured by this model. The model is validated using a broad collection of data, ranging from our experimental results to data from the literature. In addition, thermodynamic consistency and frame independence are investigated. The most significant achievements of this model are its precision, simplicity, and prediction of inelasticity under various states of deformation. The model’s accuracy and simplicity make it a good option for commercial and industrial applications. Conveniently, due to the model modular nature, it can be expanded in the future to include viscoelasticity and non-isotropic formation for better precision.

Ghaderi, Aref↗
DOE OSTI2023

Vibration Analysis of a Unimorph Nanobeam with a Dielectric Layer of Both Flexoelectricity and Piezoelectricity

In this study, for the first time, free and forced vibrational responses of a unimorph nanobeam consisting of a functionally graded base, along with a dielectric layer of both piezoelectricity and flexoelectricity, is investigated based on paradox-free local/nonlocal elasticity. The formulation and boundary conditions are attained by utilizing the energy method Hamilton’s principle. In order to set a comparison, the formulation of a model in the framework of differential nonlocal is first presented. An effective implementation of the generalized differential quadrature method (GDQM) is then utilized to solve higher-order partial differential equations. This method can be utilized to solve the complex equations whose analytic results are quite difficult to obtain. Lastly, the impact of various parameters is studied to characterize the vibrational behavior of the system. Additionally, the major impact of flexoelectricity compared to piezoelectricity on a small scale is exhibited. The results show that small-scale flexoelectricity, rather than piezoelectricity, is dominant in electromechanical coupling. One of the results that can be mentioned is that the beams with higher nonlocality have the higher voltage and displacement under the same excitation amplitude. The findings can be helpful for further theoretical as well as experimental studies in which dielectric material is used in smart structures.

36 MATERIALS SCIENCE↗
DOE OSTI2015

In-situ Neutron Scattering Determination of 3D Phase-Morphology Correlations in Fullerene Block Copolymer Systems

High efficiency solar energy devices can potentially meet all global energy requirements by efficiently harvesting energy from the solar spectrum. However, for solar technologies to be ubiquitous and meet the global power requirements, innovative and revolutionary approaches to trap solar energy are needed. In this regard, organic photovoltaics (OPVs) have drawn much attention, largely due to the ease with which OPVs can be manufactured at much lower costs compared to conventional inorganic PVs. Currently the most efficient OPV devices (at ~10%) are still below a technologically useful efficiency (~15%). It can be argued that to date most of the development of the OPVs has been driven by their electronic properties, without much consideration or understanding of the structure and morphology of the organic components and in particular how these affect the performance of the solar cell devices. It is only in the last few years that the latter has begun to be addressed. Arguably, without a complete understanding of the effect of morphology and structure on device performance, the theoretical maximum efficiency of these devices is unlikely to ever be realized. A thorough understanding of the structure and morphology of the polymers and how this affects device efficiency is vital to achieve the full potential of OPVs. If OPV devices with 15% efficiency can be achieved, coupled with the predicted low cost of processing, such devices would create an enabling technology, making these types of solar cells significant power generators and thereby reduce the dependency on conventional energy sources. This would fulfill the economic solar energy challenge identified by the NAE in their Grand Challenges of the 21st Century. In this project, we conducted a directed series of experiments to determine morphology-property correlations in bulk heterojunction films by careful control of the OPV structure and morphology. Unlike most research undertaken in the PV arena, this is mostly a fundamental study that does not set out to evaluate new materials or produce devices, but rather we wish to understand from first principles how the molecular structure of polymer-fullerene mixtures determined using neutron scattering (small angle neutron scattering and neutron reflection) affects device characteristics and consequently performance. While this seems a very obvious question to ask, this critical understanding is far from being realized despite the wealth of studies into OPV’s and is severely limiting organic PV devices from achieving their theoretical potential. Despite the fundamental nature of proposed work, it is essential to remain technologically relevant and therefore to ensure we address these issues we have developed relationships on the fundamental nature of structure-processing-property paradigm as applied to future need for large area, flexible OPV devices. Nanoscale heterojunction systems consisting of fullerenes dispersed in conjugated polymers are promising materials candidates for achieving high performance organic photovoltaic (OPV) devices. In order to understand the phase behavior in these devices, neutron reflection is used to determine the behavior of model conjugated polymer-fullerene mixtures. Neutron reflection is particularly useful for these types of thin film studies since the fullerene generally have a high scattering contrast with respect to most polymers. We are studying model bulk heterojunction (BHJ) films based on mixtures of poly(3-hexyl thiophene)s (P3HT), a widely used photoconductive polymer, and different fullerenes (C60, PCBM and bis-PCBM). The characterization technique of neutron reflectivity measurements have been used to determine film morphology in a direction normal to the film surfaces. The novelty of the approach over previous studies is that the BHJ layer is sandwiched between a PEDOT/PSS and Al layers in real device configuration. Using this model system, the effect of typical thermal annealing processes on the film development as a function of the polythiophene-fullerene mixtures is measured.

14 SOLAR ENERGY↗
DOE OSTI2014

Probing ground and low-lying excited states for HIO{sub 2} isomers

We present a computational study on HIO{sub 2} molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies, and infrared intensities were obtained for all the isomers at the coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)) level of theory with the aug-cc-pVTZ-PP basis set and ECP-28-PP effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. The HOIO structure is confirmed as the lowest energy isomer. The relative energies are shown to be HOIO < HOOI < HI(O)O. The HO(O)I isomer is only stable at the density functional theory (DFT) level of theory. The transition states determined show interconversion of the isomers is possible. In order to facilitate future experimental identification, vibrational frequencies are also determined for all corresponding deuterated species. Vertical excitation energies for the three lowest-lying singlet and triplet excited states were determined using the configuration interaction singles, time-dependent density functional theory (TD-DFT)/B3LYP, TD-DFT/G96PW91, and equation of motion-CCSD approaches with the LANL2DZ basis set plus effective core potential for iodine and the aug-cc-pVTZ basis set for hydrogen and oxygen atoms. It is shown that HOIO and HOOI isomers have excited states accessible at solar wavelengths (<4.0 eV) but these states have very small oscillator strengths (<2 × 10{sup −3})

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Superconducting order parameter in nonmagnetic borocarbides RNi₂B₂C (R=Y, Lu) probed by point-contact Andreev reflection spectroscopy

We report on the measurements of the superconducting order parameter in the nonmagnetic borocarbides LuNi₂B₂C and YNi₂B₂C. Andreev conductance spectra are obtained from nanoscale metallic junctions on single crystal surfaces prepared along three major crystallographic orientations: [001], [110], and [100]. The gap values extracted by the single-gap Blonder-Tinkham-Klapwijk model follow the theoretical predictions as a function of temperature and magnetic field and exhibit a small anisotropy with no indication of proposed gap nodes along the [100] and [010] directions. These observations are robust and reproducible among all the measurements on two different sets of LuNi₂B₂C crystals and one set of YNi₂B₂C crystals. We suggest that the possible gap nodes in the [100] direction may be masked by two effects: different gap anisotropy across multiple Fermi surfaces, as reported in the recent photoemission spectroscopy, and the large tunneling cone. Our results provide a consistent picture of the superconducting gap structure in these materials, addressing the controversy particularly in the reported results of point-contact Andreev reflection spectroscopy.

Lu, X.↗
DOE OSTI2013

Cement paste prior to setting: A rheological approach

The evolution of cement paste during the dormant period is analyzed via small amplitude oscillation rheological measurements. Cement paste, from the very first moments after mixing cement and water, shows the formation of an elastic gel whose strength is rapidly increasing over time. Up to the onset of Portlandite precipitation G′(t) increases by more than 2 orders of magnitude and in the acceleratory period G′(t) continues steadily to increase. A microstructural modification is likely to occur between the dormant and the acceleratory period. At low deformations in the linearity domain the storage modulus G′(ω) exhibits a negligible frequency dependence. At higher deformations cement paste shows a yield stress which increases on increasing paste concentration. The presence of superplasticizers decreases the yield stress and increases the gelation threshold of the paste. Above the gelation threshold the evolution of cement paste with superplasticizers follows similar trends to the neat paste. -- Highlights: •The gelation of cement paste during the dormant period is analyzed via rheometry. •The observed evolution is proposed to be related to the pore structure refinement. •Similarities are observed with colloidal gels and colloidal glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

High-performance electronic components are highly sought after in order to produce increasingly smaller and cheaper electronic devices. Drawing inspiration from inorganic dielectric materials, in which both polarizability and polarization contribute, organic materials can also maximize both. For a large set of small molecules drawn from PubChem, a Pareto-like front appears between the polarizability and dipole moment, indicating the presence of an apparent trade-off between these two properties. We tested this balance in π-conjugated materials by searching for novel conjugated hexamers with simultaneously large polar- izabilities and dipole moments with potential use for dielectric materials. Using a genetic algorithm (GA) screening technique in conjunction with an approximate density functional tight-binding method for property calculations, we were able to efficiently search chemical space for optimal hexamers. Given the scope of chemical space, using the GA technique saves considerable time and resources by speeding up molecular searches compared to a systematic search. Here, we also explored the underlying structure–function relationships, including sequence and monomer properties, that characterize large polarizability and dipole moment regimes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

CarbonSAFE Phase I: Integrated CCS Pre-Feasibility – Northwest Gulf of Mexico (Final Research Performance Progress Report)

Offshore storage achieves two major objectives for the US commercial large scale CCS deployment: 1. Adding large capacity to serve local regional, and potentially broader objectives 2. Lowering risk by providing storage with one public owner, away from population, with no conflict with water resources and reduced concern about induced seismicity. A high-concentration CO 2 source was identified as the top candidate for the project and going forward with the CarbonSAFE Phase II proposal. The top-rated source is the NET Power facility in Houston (La Porte), Texas. A manuscript based on analysis of results from the two-stage survey conducted in eight selected Texas counties was submitted to the International Journal of Greenhouse Gas Control on August 21, 2018. A primary confining interval (seal) is associated with MFS9 (biochronozone Amphistegina B) which can reach a thickness of up to 250 m. However, the Amphistegina B confining interval thins considerably in the onshore direction. Consequently, the most suitable portion of the Miocene section for future CO 2 sequestration in the study area is considered to be the offshore area where Amphistegina B is thickest. Based on three models for capacity assessment, the study proposes a base case for the High Island 10-L Field in which 9 wells operated for 12 years each completed into 4 zones will emplace a total of 150MMT of CO 2 with wells placed in the water leg where all the plume will slowly migrate into the structural trap is feasible in terms of geology and engineering. The 10-L Field was assessed in more detail than other examined oil and gas fields in the study area in order to look at some specifics about how initial future CCS projects might be accomplished in the favorable GoM of the US region and expand the sites to a larger set to experiment with matching all the possible sources to sinks. The 10-L site is large enough to accept CO 2 from multiple sinks; the expanded sinks are estimated to be large enough to accept all the CO 2 from the region plus some from outside the region. A number of uncertainties were identified. The largest and most consequential uncertainty is the cost of offshore pipelines in the study setting, which impacts the conditions where CO 2 transport would be by ship versus the cases where pipeline would be preferred. Ships are preferred for small volumes and short durations; pipelines for larger volumes and long duration. Additional work is needed to advance the maturity of multiple sinks available, to continue outreach to industries and the public, and to develop realistic source opportunities. The study demonstrates that industrial source clusters connected to a transport hub delivering CO 2 to a nearby storage complex is the most cost-effective and improved way to de-carbonize industrial activities, particularly, in an expected low-carbon and increasing carbon price environmental. The feasibility of the new business models should be based on the best use of the existing infrastructure and strategically build on new supporting infrastructure to drive down the costs of large-scale CCS deployment. Assessing the pre-feasibility of the commercial implementation of a CCS cluster and hub in the GoM energy ecosystem, our study links these elements successfully through an optimized combination (minimum cost) of CO 2 sources on land with offshore storage. Offshore storage achieves two major objectives for the US commercial large scale CCS deployment: 1. Adding large capacity to serve local regional, and potentially broader objectives 2. Lowering risk by providing storage with one public owner, away from population, with no conflict with water resources and reduced concern about induced seismicity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Opportunistic CP violation

In the electroweak sector of the Standard Model, CP violation arises through a very particular interplay between the three quark generations, as described by the Cabibbo-Kobayashi-Maskawa (CKM) mechanism and the single Jarlskog invariant J 4 . Once generalized to the Standard Model Effective Field Theory (SMEFT), this peculiar pattern gets modified by higher-dimensional operators, whose associated Wilson coefficients are usually split into CP-even and odd parts. However, CP violation at dimension four, i.e., at the lowest order in the EFT expansion, blurs this distinction: any Wilson coefficient can interfere with J 4 and mediate CP violation. In this paper, we study such interferences at first order in the SMEFT expansion, $\mathcal{O}(1/Λ^2)$, and we capture their associated parameter space via a set of 1551 linear CP-odd flavor invariants. This construction describes both new, genuinely CP-violating quantities as well as the interference between J 4 and CP-conserving ones. We call this latter possibility opportunistic CP violation. Relying on an appropriate extension of the matrix rank to Taylor expansions, which we dub Taylor rank, we define a procedure to organize the invariants in terms of their magnitude, so as to retain only the relevant ones at a given precision. We explore how this characterization changes when different assumptions are made on the flavor structure of the SMEFT coefficients. Interestingly, some of the CP-odd invariants turn out to be less suppressed than J 4 , even when they capture opportunistic CPV, demonstrating that CP-violation in the SM, at dimension 4, is accidentally small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Preliminary In-Vessel Shielding Analysis for the Versatile Test Reactor

Shielding design is an important part of the Versatile Test Reactor (VTR) design. Various shielding implementations are required to protect workers and reactor components from damaging radiation sources. The major radiation source in VTR during operation is the prompt neutron and photon emitted from nuclear fuel fissions as well as the activated structure and coolant. Shields are needed to protect the structures located inside the reactor vessel, such as the lower grid, the barrel wall, etc., in order to limit the degradation of the materials properties as a result of neutron damage (“displacement per atom”). Another early key challenge of shielding design for a pool-typed Sodium-cooled Fast Reactor (SFR) such as VTR is the activation of the secondary sodium as to flows through the intermediate heat exchangers (IHX). For a pool-typed SFR, the IHXs are placed in the primary sodium pool inside the reactor vessel. During operation, neutrons produced in the core can reach the IHXs due to the small absorption cross section of sodium and the large mean free path of fast neutrons. The secondary sodium gets activated inside the IHX and carries some of that activity outside of the reactor vessel. This source of radioactivity contained in the secondary sodium needs to be mitigated to meet the radiation dose limit sets for personnel working at the plant. This summary focuses on describing the work performed for the in-vessel shielding design and analysis aiming at limiting the secondary sodium activation.

Fei, T.↗
DOE OSTI2018

Nanocrystalline Oligo(ethylene sulfide)- b -poly(ethylene glycol) Micelles: Structure and Stability

Micelle formation generally relies on hydrophobic or electrostatic interactions between distinct regions of amphiphilic molecules. In this work, a different mechanism is considered in which nanocrystalline domains are formed from short ethylene sulfide oligomers at the core of the micelles, leading to exceptionally stable, uniform micellar structures. The structure and thermodynamic properties of the resulting micelles are examined through a combination of experiments, theory, and simulations. It is found that in oligo(ethylene sulfide)- b -poly(ethylene glycol) amphiphiles as few as three ethylene sulfide monomers are sufficient to form a highly crystalline core, surrounded by a water-soluble ethylene glycol corona of arbitrary size. Sulfur-sulfur interactions induce formation of rhombohedral lattice crystalline regions, which exhibit well-defined intramolecular and intermolecular order. An atomistic model is used to determine the free energy of the micelles; the critical micelle concentration (CMC) is found to be extremely small, on the order of 10 -8 mol/L. The size distribution of these micelles is nearly monodisperse. The crystalline core also includes amorphous regions that could serve as hosts for other molecules. Taken together, these properties serve to underscore that controlled crystallization provides a useful and underexploited mechanism for assembly of ultrastable micelles for applications in a variety of settings, including drug delivery and immunology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Long coherence times in nuclear spin-free vanadyl qubits

Quantum information processing (QIP) offers the potential to create new frontiers in fields ranging from quantum biology to cryptography. Two key figures of merit for electronic spin qubits, the smallest units of QIP, are the coherence time ( T 2 ), the lifetime of the qubit, and the spin–lattice relaxation time (T 1 ), the thermally defined upper limit of T 2 . To achieve QIP, processable qubits with long coherence times are required. Recent studies on (Ph 4 P-d 20 ) 2 [V(C 8 S 8 ) 3 ], a vanadium-based qubit, demonstrate that millisecond T 2 times are achievable in transition metal complexes with nuclear spinfree environments. Applying these principles to vanadyl complexes offers a route to combine the previously established surface compatibility of the flatter vanadyl structures with a long T 2 . Toward those ends, we investigated a series of four qubits, (Ph 4 P) 2 [VO(C 8 S 8 ) 2 ] (1), (Ph 4 P) 2 [VO(β-C 3 S 5 ) 2 ] (2), (Ph 4 P) 2 [VO(α-C 3 S 5 ) 2 ] (3), and (Ph 4 P) 2 [VO(C 3 S 4 O) 2 ] (4), by pulsed electron paramagnetic resonance (EPR) spectroscopy and compared the performance of these species with our recently reported set of vanadium tris(dithiolene) complexes. Crucially we demonstrate that solutions of 1–4 in SO 2 , a uniquely polar nuclear spinfree solvent, reveal T 2 values of up to 152(6) μs, comparable to the best molecular qubit candidates. Upon transitioning to vanadyl species from the tris(dithiolene) analogues, we observe a remarkable order of magnitude increase in T 2 , attributed to stronger solute–solvent interactions with the polar vanadium-oxo moiety. Simultaneously, we detect a small decrease in T 2 for the vanadyl analogues relative to the tris(dithiolene) complexes. We attribute this decrease to the absence of one nuclear spinfree ligand, which served to shield the vanadium centers against solvent nuclear spins. Lastly, our results highlight new design principles for long T 1 and T 2 times by demonstrating the efficacy of ligand-based tuning of solute–solvent interactions.

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

Low-Cost Heliostat for High-Flux Small-Area Receivers (Final Technical Report)

This project analyzed a two-stage heliostat concept consisting of a tracking stage and a concentrating stage. The tracking stage uses mirrors mounted on a common drive that move to track the sun. The concentrating stage consists of stationary mirrors that each have a unique angle to direct rays towards a small-area, high-flux, point-focused receiver. By splitting the collection and concentrating process into two stages, multiple small, inexpensive mirrors can share a structure and be controlled by a single drive in the tracking stage. The project effort developed modeling techniques that were specifically relevant to this two-stage heliostat concept. Both field-level and unit-level models were developed. The field-level model does not explicitly consider unit-level losses which are predicted by the unit-level model and then integrated into the field-level model through a correlation referred to as an efficiency modifier. This approach is referred to as the two-model approach; the development and demonstration of this two-model approach for a multi-stage heliostat technology is a key outcome of this work. The field-level model is used to design a field that hits a specific design day power given a set of heliostat design parameters. An oversized field is simulated and then heliostat units are removed based on their annual energy production in order to generate the highest performing field. The field reduction procedure fits a smooth curve fit to annual energy production as a function of position in the field which has the effect of reducing the noise that is otherwise caused by the Monte Carlo ray tracing technique. This approach is referred to as the annual energy fit method and substantially reduces computational run time for a given field level modeling accuracy. The annual energy fit approach enables the selection of a properly sized, high-performing field using orders of magnitude fewer rays than would otherwise be possible and the development of this approach is a second key outcome of this work. These models are used within a genetic optimization algorithm in order to optimize the geometric parameters associated with a heliostat in order to achieve the lowest cost per unit of collected design day power. The cost modeling that underlies the optimization is a simple, scaling type analysis backed up by a much more detailed Design for Manufacture and Assembly (DFMA) analysis. Although the figure of merit used for optimization was not cost per mirror area, this metric is reasonable to use as a means of comparison. The optimally designed 500 kW design has a tracking mirror specific cost of $181.85/m 2 , which is significantly larger than the target value and also larger than the current state of the art. The cost of the torque-tube type linkages contributed substantially to the overall cost. Based on this observation, potentially attractive alternative design configuration utilizing a capstan type actuation system should be investigated. Finally, NREL compared the performance of the two-stage heliostat to the performance of a focused and different sized flat conventional heliostats and showed that, as expected, additional losses versus the convention heliostat caused by a worse cosine efficiency, two stages of reflection, and interstage interactions. The two-stage heliostat requires around 75% more reflective area than a flat 1x1 meter conventional heliostat (similar to a focused heliostat) and 40% more than a flat 2x2 meter conventional heliostat.

14 SOLAR ENERGY↗
DOE OSTI2022

Finite-temperature electron-capture rates for neutron-rich nuclei near N = 50 and effects on core-collapse supernova simulations

In this paper the temperature dependence of stellar electron-capture (EC) rates is investigated, with a focus on nuclei near N = 50, just above Z = 28, which play an important role during the collapse phase of core-collapse supernovae (CCSN). Two new microscopic calculations of stellar EC rates are obtained from relativistic and nonrelativistic finite-temperature quasiparticle random-phase approximation approaches, for a conventional grid of temperatures and densities. In both approaches, EC rates due to Gamow-Teller transitions are included. In the relativistic calculation, contributions from first-forbidden transitions are also included and add strongly to the EC rates. The new EC rates are compared with large-scale shell-model calculations for the specific case of 86 Kr, providing insight into the finite-temperature effects on the EC rates. At relevant thermodynamic conditions for core collapse, the discrepancies between the different calculations of this paper are within about one order of magnitude. Numerical simulations of CCSN are performed with the spherically symmetric gr1d simulation code to quantify the impact of such differences on the dynamics of the collapse. These simulations also include EC rates based on two parametrized approximations. A comparison of the neutrino luminosities and enclosed mass at core bounce shows that differences between simulations with different sets of EC rates are relatively small (≈ 5 %), suggesting that the EC rates used as inputs for these simulations have become well constrained.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗