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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Efficient Construction of a C 60 Interlayer for Mechanically Robust, Dendrite-free, and Ultrastable Solid-State Batteries

Interfacial instability between solid electrolytes (SEs) and lithium metal remains a daunting challenge for solid-sate batteries. Here, a conformal C 60 interlayer is efficiently constructed on Li 1.5 Al 0.5 Ge 1.5 (PO 4 ) 3 (LAGP) SEs by physical vapor deposition, and an ideal interfacial contact is achieved via forming an ionically conducting matrix of LixC60 with lithium metal. The obtained Li x C 60 is beneficial to hinder the growth of lithium dendrites at interface and release the local stress during the lithiation and delithiation. As a result, the Li/LAGP-C 60 /Li symmetric cells demonstrate ultra-stable cycling performance for more than 4,500 h at a current density of 0.034 mA cm -2 . The Li/LAGP-C 60 /LiFePO 4 full cells deliver a reversible capacity of 152.4 mAh g -1 at room temperature, and the capacity retention rate is 85% after more than 100 cycles. This work provides a feasible and scalable strategy to improve the SEs/Li interface for high-performance solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

High-pressure Cr 3+ luminescence and Raman spectroscopy of a natural MgAl 2 O 4 spinel to ∼60 GPa

Cr 3+ luminescence and Raman spectroscopy of a natural spinel were collected up to ∼60 GPa at ambient temperature using a Ne or a 4:1 methanol-ethanol mixture as the pressure transmitting media. Here, in the Ne experiments above ∼40 GPa, and in the 4:1 methanol–ethanol experiments above ∼20 GPa, all luminescence emission lines shift non-linearly, and by 59 GPa the spectra are broadened and are significantly changed. The Raman modes shift smoothly to higher frequencies with pressure, with a slight change in slope above 40 GPa, with no kinks or discontinuities. By ∼60 GPa, only the most intense Eg mode remains resolvable, appearing broadened and reduced in intensity. The change in slope in the Raman modes and luminescence bands may be due to a change in the compression mechanism of spinel. When spinel was decompressed from 40 GPa all changes were fully reversible; however, when the samples were decompressed from 54 to 60 GPa in Ne and 59 GPa in 4:1 methanol-ethanol the spectra were irreversibly changed. The change in the luminescence spectra and the Raman spectra are likely due to a pressure induced disorder of the anions or partial amorphization between 40 and 60 GPa.

Cr3+↗
DOE OSTI2020

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C 60

Electronic structure calculations show that guest C60 in the porphyrin-containing metal organic frameworks Zn 2 (TCPB)(DA-ZnP) (DA-MOF; H 4 TCPB = 1,2,4,5-tetrakis(4-carboxyphenyl)benzene, DA-ZnP = [5,15-bis[(4-pyridyl)ethynyl]-10,20-diphenylporphinato]zinc(II)) and Zn 2 (TCPB)(F-ZnP) (F-MOF; F-ZnP = [5,15-di(4-pyridyl)-10,20-bis(pentafluorophenyl)porphinato]zinc(II)) engenders high photoelectrical conductivity due to efficient donor–acceptor charge-transfer (CT) interactions. Structural modifications at the meso position of the porphyrin influence the preferred positions of C 60 within the frameworks, giving rise to host–guest interactions with different anisotropic structural, electronic, and optoelectronic properties. A preferred slipped-parallel π-stacked interaction of C 60 that is predicted for NH 2 -substituted DA-MOF and F-MOF fosters strong CT transitions and lowers band gaps by ~1.0 eV compared to the pristine DA-MOF and F-MOF. Hopping rates computed using Marcus theory are found to be anisotropic and accelerated by multiple orders of magnitude across π-stacked interfaces created by C 60 incorporation, a consequence of strong electronic coupling between initial and final diabatic states. Calculations indicate that photoinduced electron transfer, as well as direct CT from porphyrin to C 60 upon irradiation, triggers a charge separation process that leads to the formation of what should be long-lived electron-trapped states at the heterojunctions. Lastly, design principles revealed here for the control of photophysical and electron-transfer processes will be useful for constructing new MOF-derived visible- and infrared-based optoelectronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Isocyanide-Induced Annulation Leading to Cyclopento-, Methano-, and Cyclopentano-[60]Fullerene Derivatives

The three-component annulation reactions of C 60 , alkyl isocyanide, and dimethyl acetylenedicarboxylate (DMAD) or unsymmetric alkynes are investigated to afford cyclopent-2-en-1-imino- and ketenimine methano-[60]fullerene derivatives, which, upon hydration in the presence of acid, yield the corresponding fullerene amides. Dimethyl 2,3-pentadienedioate, the allene counterpart of DMAD, and ethyl buta-2,3-dienoate undergo four-component annulation with C 60 , alkyl isocyanide, and water under similar conditions to yield cyclopentano-[60]fullerene derivatives with similar amide groups.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-order harmonic generation in solid C 60

High-order harmonic generation (HHG) has unleashed the power of strong laser physics in solids. Here we investigate HHG from a large system, solid C 60 , with 240 valence electrons engaging harmonic generation at each crystal momentum. We employ the density functional theory and the time-dependent Liouville equation of the density matrix to compute HHG signals. We find that under a moderately strong laser pulse, HHG signals reach 15th order, consistent with the experimental results from C 60 plasma. The helicity dependence in solid C 60 is weak, due to the high symmetry. In contrast to the general belief, HHG is unsuitable for band structure mapping in C 60 . However, we find a window of opportunity using a long wavelength, where harmonics are generated through multiple-photon excitation. In particular, the fifth-order harmonic energies closely follow the transition energy dispersion between the valence and conduction bands. Finally, this finding is expected to motivate future experimental investigations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

New Fe 59 Stellar Decay Rate with Implications for the Fe 60 Radioactivity in Massive Stars

The discrepancy between observations from γ-ray astronomy of the 60 Fe/ 26 Al γ-ray flux ratio and recent calculations is an unresolved puzzle in nuclear astrophysics. The stellar β-decay rate of 59 Fe is one of the major nuclear uncertainties impeding us from a precise prediction. The important Gamow-Teller strengths from the low-lying states in 59 Fe to the 59 Co ground state are measured for the first time using the exclusive measurement of the 59 Co(t,3He+γ) 59 Fe charge-exchange reaction. The new stellar decay rate of 59 Fe is a factor of 3.5±1.1 larger than the currently adopted rate at T=1.2 GK. Stellar evolution calculations show that the 60 Fe production yield of an 18 solar mass star is decreased significantly by 40% when using the new rate. Our result eliminates one of the major nuclear uncertainties in the predicted yield of 60 Fe and alleviates the existing discrepancy of the 60 Fe/ 26 Al ratio.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Direct and Inverse Photoelectron Spectroscopy Evidence for a Revised Picture of Electronic States of Negative Polarons in n‐Doped C 60

Abstract Determining the electronic levels associated with polarons, the fundamental charge carriers in organic semiconductors, is key to understanding the charge transport properties of these materials. Recent findings challenge the traditional view of these electronic levels by highlighting the importance of intra‐molecular Coulomb interactions in polarons. Experimental evidence was previously presented for a revised model of the negative polaron in the case of the polymer semiconductor poly(NDI2OD‐T 2 ); there, the addition of an excess electron was seen to lead to the emergence of a singly occupied state within the energy gap of the undoped material and an unoccupied state above the edge of the conduction states . Here, focus is on a small‐molecule semiconductor, C 60 , and spectral evidence is provided of a similar picture for the new states appearing upon polaron formation. Specifically, direct and inverse photoemission spectroscopy is used to investigate the density of states in C 60 films n‐doped with two dimeric dopants. The Coulomb interaction energy (Hubbard U ) of the C 60 anion is experimentally determined to be ≈1.1 eV, a value that aligns closely with theoretical predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Energy alignment manipulation at the C 60 /TiO 2 (110) interface using a blanket molecular dipole approach

In this work, modifying the energy alignment between the frontier levels of a chromophore and the band edges of a semiconductor substrate using a “blanket layer” of molecular dipoles is explored. The electronic structure, measured with ultraviolet and x-ray photoemission spectroscopy, of C 60 deposited directly onto the TiO 2 (110) surface is compared with that of C 60 deposited onto the surface covered by a blanket layer of the custom-designed helical peptide Z-(Aib) 6 -Ipa, which has a large dipole moment of 18.6 D oriented along its molecular axis and pointing toward the substrate. The C 60 HOMO level is shifted 600 meV to deeper binding energy in the presence of the blanket layer, in good agreement with what is expected from a simple parallel plate capacitor model. These results demonstrate a simple and versatile strategy for controlling energy level alignment at organic/inorganic interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The radioactive nuclei 26 Al and 60 Fe in the Cosmos and in the solar system

The cosmic evolution of the chemical elements from the Big Bang to the present time is driven by nuclear fusion reactions inside stars and stellar explosions. A cycle of matter recurrently re-processes metal-enriched stellar ejecta into the next generation of stars. The study of cosmic nucleosynthesis and this matter cycle requires the understanding of the physics of nuclear reactions, of the conditions at which the nuclear reactions are activated inside the stars and stellar explosions, of the stellar ejection mechanisms through winds and explosions, and of the transport of the ejecta towards the next cycle, from hot plasma to cold, star-forming gas. Due to the long timescales of stellar evolution, and because of the infrequent occurrence of stellar explosions, observational studies are challenging, as they have biases in time and space as well as different sensitivities related to the various astronomical methods. Here, we describe in detail the astrophysical and nuclear-physical processes involved in creating two radioactive isotopes useful in such studies, 26 Al and 60 Fe. Due to their radioactive lifetime of the order of a million years, these isotopes are suitable to characterise simultaneously the processes of nuclear fusion reactions and of interstellar transport. We describe and discuss the nuclear reactions involved in the production and destruction of 26 Al and 60 Fe, the key characteristics of the stellar sites of their nucleosynthesis and their interstellar journey after ejection from the nucleosynthesis sites. This allows us to connect the theoretical astrophysical aspects to the variety of astronomical messengers presented here, from stardust and cosmic-ray composition measurements, through observation of γ rays produced by radioactivity, to material deposited in deep-sea ocean crusts and to the inferred composition of the first solids that have formed in the Solar System. We show that considering measurements of the isotopic ratio of 26 Al to 60 Fe eliminate some of the unknowns when interpreting astronomical results, and discuss the lessons learned from these two isotopes on cosmic chemical evolution. This review paper has emerged from an ISSI-BJ Team project in 2017–2019, bringing together nuclear physicists, astronomers, and astrophysicists in this inter-disciplinary discussion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Charge transfer rate constants for the carotenoid-porphyrin-C 60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation

Charge transfer rate constants were calculated for the carotenoid-porphyrin-C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran. The calculation was based on mapping the all-atom anharmonic Hamiltonian of this system onto the spin-boson Hamiltonian. The mapping was based on discretizing the spectral density from the time correlation function of the donor–acceptor potential energy gap, as obtained from all-atom molecular dynamics simulations. Different spin-boson Hamiltonians were constructed for each of the possible transitions between the three excited electronic states in two different triad conformations. The rate constants of three possible transitions were calculated via the quantum-mechanically exact Fermi’s golden rule (FGR), as well as a progression of more approximate expressions that lead to the classical Marcus expression. The advantage of the spin-boson approach is that once the mapping is established, the quantum-mechanically exact FGR and the hierarchy of approximations are known in closed form. The classical Marcus charge transfer rate constants obtained with the spin-boson Hamiltonians were found to reproduce those obtained from all-atom simulations with the linearized semiclassical approximation, thereby confirming the equivalence of the two approaches for this system. Furthermore, within the spin-boson Hamiltonian, we also found that the quantum-mechanically exact FGR rate constants were significantly enhanced compared to the classical Marcus theory rate constants for two out of three transitions in one of the two conformations under consideration. The results confirm that mapping to the spin-boson model can yield accurate predictions for charge transfer rate constants in a system as complex as CPC 60 dissolved in tetrahydrofuran.

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

Relative sensitivity of plastic scintillator: A comparative analysis with 60 Co gamma rays, deuterium–deuterium, and deuterium–tritium neutrons

A plastic scintillator has found extensive application in the realm of high-energy physics and national security science. Many applications in those fields often involve the simultaneous production of photons, neutrons, and charged particles, which makes the relative sensitivity information for these different radiation types important. In this study, we have adopted a multi-head detector comprised of a plastic scintillator and high gain phototubes, which provides a large dynamic range and linearity. A comparative study on the relative sensitivities of plastic scintillators was facilitated by adopting three distinct radiation calibration sources (i.e., 60 Co γ rays, DD neutrons, and DT neutrons). Neutrons from a DD source generate a comparable level of scintillation to gamma rays emitted by 60 Co (i.e., 60 Co-γ/DD-n = 0.92 ± 16%). DT neutrons induce ~3.5 times the scintillation observed with DD neutrons (i.e., DT-n/DD-n = 3.5 ± 28%). In addition, the Geant4 simulation granted us valuable insights into the relative sensitivity of the scintillator. This comparative study will provide a useful database for users in diverse applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Galactic Chemical Evolution of Short-lived Radioactive Isotopes Produced by Explosive Nucleosynthesis: 60 Fe and 53 Mn

Several short-lived radionuclides (SLRs) are know to have existed in the early solar system (ESS). These species, which typically decay with half-lives of the order of a few million years, can be used to probe the timescales of events preceding the birth of the Sun. We investigate the ESS origin of 53 Mn, produced by core-collapse supernovae (CCSNe) and Type Ia supernovae (SNe Ia), and 60 Fe, produced exclusively by CCSNe. We model the evolution of the radioactive-to-stable abundance ratios of these SLRs with a Galactic chemical evolution (GCE) framework accounting for different SN yields, SN Ia delay times, and other Galactic features (K). A further set of models is calculated assuming that SNe Ia did not contribute any 53 Mn to the ESS. The predicted ratios are compared to meteoritic ratios to derive a distribution of solar isolation times that includes uncertainties due to stochastic chemical enrichment and measurements of the ESS values. The isolation times are then compared to those of 107 Pd and 182 Hf calculated in previous work. A self-consistent solution can be found within the current uncertainties, especially when using the GCE setups with K = 1.6 and 2.3, although the maximum likelihood for the 60 Fe distribution is typically ∼4–5 Myr shorter than for 53 Mn. The predicted 60 Fe/ 53 Mn ratio, instead, is completely inconsistent with the ESS value; this could be resolved using a larger fraction of faint CCSNe than usually considered in GCE models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Inhomogeneous Enrichment of Radioactive Nuclei in the Galaxy: Deposition of Live 53 Mn, 60 Fe, 182 Hf, and 244 Pu into Deep-sea Archives. Surfing the Wave?

Abstract While modeling the galactic chemical evolution (GCE) of stable elements provides insights to the formation history of the Galaxy and the relative contributions of nucleosynthesis sites, modeling the evolution of short-lived radioisotopes (SLRs) can provide supplementary timing information on recent nucleosynthesis. To study the evolution of SLRs, we need to understand their spatial distribution. Using a three-dimensional GCE model, we investigated the evolution of four SLRs: 53 Mn, 60 Fe, 182 Hf, and 244 Pu with the aim of explaining detections of recent (within the last ≈1–20 Myr) deposition of live 53 Mn, 60 Fe, and 244 Pu of extrasolar origin into deep-sea reservoirs. We find that core-collapse supernovae are the dominant propagation mechanism of SLRs in the Galaxy. This results in the simultaneous arrival of these four SLRs on Earth, although they could have been produced in different astrophysical sites, which can explain why live extrasolar 53 Mn, 60 Fe, and 244 Pu are found within the same, or similar, layers of deep-sea sediments. We predict that 182 Hf should also be found in such sediments at similar depths.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A potent and durable malaria transmission-blocking vaccine designed from a single-component 60-copy Pfs230D1 nanoparticle

Malaria transmission-blocking vaccines (TBVs) reduce disease transmission by breaking the continuous cycle of infection between the human host and the mosquito vector. Domain 1 (D1) of Pfs230 is a leading TBV candidate and comprises the majority of transmission-reducing activity (TRA) elicited by Pfs230. Here we show that the fusion of Pfs230D1 to a 60-copy multimer of the catalytic domain of dihydrolipoyl acetyltransferase protein (E2p) results in a single-component nanoparticle composed of 60 copies of the fusion protein with high stability, homogeneity, and production yields. The nanoparticle presents a potent human transmission-blocking epitope within Pfs230D1, indicating the antigen is correctly oriented on the surface of the nanoparticle. Two vaccinations of New Zealand White rabbits with the Pfs230D1 nanoparticle elicited a potent and durable antibody response with high TRA when formulated in two distinct adjuvants suitable for translation to human use. This single-component nanoparticle vaccine may play a key role in malaria control and has the potential to improve production pipelines and the cost of manufacturing of a potent and durable TBV.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Construction of Photo‐Responsive Pd 2 L 4 ‐Type Nanocages based on Feringa's Second‐Generation Motor and Its Guest Binding Ability for C 60

Abstract We present the construction of a M 2 L 4 ‐type metal‐organic nanocage featuring four endohedral Feringa's motor motifs and its adaptive encapsulation towards a C 60 guest molecule. The structure of the cage, though complicated on the 1 H NMR spectrum due to the adoption of mixed ligands, was unambiguously characterized with a combination of ESI‐MS, 2D DOSY, 13 C NMR and particularly the SAXS technique. The molecular motor within the cage demonstrated similar photophysical properties to the uncoordinated one, indicating the motor's function was not compromised when it was anchored in such a confined nanospace. Furthermore, the nanocage showed good guest encapsulation ability towards C 60 , and a guest induced‐fit behavior of the cage was revealed based on the extensive SAXS analysis and molecular dynamics simulation. The adaptive motorized nanocage reported here represents one of the very few examples of integrating individual motors into a discrete nanoconfined system and offers prospects to achieve its non‐equilibrium functions.

Chemistry↗
DOE OSTI2020

A New Measurement of the 60 keV Emission from Am-241 Using Metallic Magnetic Calorimeters

Here, we report a new measurement of the 60 keV transition from 241 Am. It uses a metallic magnetic calorimeter gamma-ray detector calibrated in the region around 60 keV by four accurately known X-rays and gamma rays from the decay of 169 Yb. We determine an energy of 59,539.3 ± 0.3 (stat) ± 0.3 (syst) eV, which is 1.6 ± 0.4 eV lower than the current literature value of 59,540.9 ± 0.1 eV. We discuss the sources of this uncertainty and approaches to address them.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Effect of 60 Co Irradiation on Boehmite Dissolution in Caustic Solutions

Here, in this work, we examine how radiation impacts the dissolution behavior of boehmite by subjecting dry nanoparticles of different sizes to 60 Co γ radiation and subsequently analyzing their dissolution behavior in caustic solutions as a function of temperature. The measured kinetics show that irradiation with an amount 228.24 Mrad significantly slows the dissolution rate, particularly for smaller sizes at lower temperatures. Specifically, the temperature-dependent dissolution rates of irradiated 20 nm boehmite versus pristine material in 3 M NaOH solutions were several times lower (e.g., rate constant of 0.026 vs 0.075 h –1 at 60 °C), with an apparent activation energy 40 kJ mol –1 higher. Although various imaging techniques and X-ray diffraction measurements consistently revealed no obvious differences between pristine and irradiated samples, after irradiation significant binding energy shifts were detected in the X-ray photoelectron Spectroscopy peaks of Al 2p and O 1s, and a change in their relative intensities indicated a lower O/Al ratio. This suggests that γ-irradiation may stabilize boehmite particle surfaces by driving their chemistry and structure toward more stable aluminum oxide forms. This finding may help explain slower dissolution rates of boehmite in nuclear waste and may be useful for the development of more robust predictive models and effective strategies for waste processing.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Spherical Congeners of Polyaromatic Compounds Approaching C 20 - and C 60 -Fullerene-Type Structures

A series of three symmetric, hollow spherical, and shape-persistent molecular organic cages analogous to C 20 and C 60 were examined by computational modeling, analyzing structural elements, strain indicators, and physical properties relevant for potential applications. The compounds are covalent aromatic cages based on 1,3,5-substituted benzene nodes linked by paraphenylene or para-pyrenylene-connectors, with diameters varying from 2.3 to 4.2 nm. The apertures in the cage interior are varied by virtue of the cage type (C 20 - or C 60 -type cage) and the linear connectors placed between the C 6 H 3 -units. NBO and MESP analyses indicate the presence of electrophilic and nucleophilic sites in the molecular skeleton. In the cages with the phenylene-connectors, the HOMO−LUMO gaps are close to 4.0 eV. In the cage coated with an enlarged polyaromatic spacer (pyrene-unit), the gap is reduced by approximately 0.4 eV.

Aromatic compounds↗