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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

1-D NiO nanorods pillared 2-D MnO 2 nanosheets as lithium-free cathode materials for charged-state lithium batteries

Theoretically monolayer MnO 2 sheets have an impressive high capacity of 616 mAh/g, but practically monolayer MnO 2 sheets have poor performances due partially to monolayer restacking. In this paper, we report the preparation of three-dimensional porous NiO nanorod pillared δ-MnO 2 nanosheets as integrated nanoarchitectures as lithium-free cathode materials. The as-synthesized NiO pillared δ-MnO 2 nanosheets have resulted in a moderately high specific capacity of 185 mA h g –1 , with more than 63% capacity retention after 200 cycles. In comparison, 2D MnO 2 nanosheets without NiO pillared structures only achieved a low initial capacity of 137 mA h g –1 , with just 17% capacity retention after 200 cycles. The dramatically improved electrochemical performances could be attributed to high surface areas with excellent porosity which provides more electrochemically active sites and thermodynamically favorable insertion pathways for the lithium ions. Furthermore, our results reveal that insertion of pillars is a promising strategy to explore in order to mitigate the restacking issues and achieve electrochemical performances close to theoretical values for monolayer MnO 2 .

25 ENERGY STORAGE↗
DOE OSTI2020

The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach

Abstract Ligand field theory (LFT) calculations of energy levels were performed for the neutral actinide monooxides ( An O) and their singly and doubly ionized cations ( An O + and An O 2+ ) by treating the molecular electronic states as An m+ free‐ion energy levels (where An ∈ Th through Lr and m = 1, 2, 3, or 4) perturbed by the electric field of O 2− or O − . LFT parameters obtained from fits to the energy levels of ThO, ThO + , UO, and UO + were used to compute molecular energy levels for the lowest energy (maximum S c , maximum L c ) 5 f ‐core states of An 4+ , An 3+ , An 2+ , and An + for the majority of the An 4+ O 2− , An 3+ O − , An 3+ O 2− , An 2+ O − , An 2+ O 2− , and An + O − electronic configurations. Simple linear relationships enabled predictions of the dissociation energies for An O, An O + and An O 2+ (where An ∈ Bk through Lr) and ionization energies for An O and An O + (where An ∈ Bk through Lr), mainly based on recent accurate experimental data for the ionization energies of An atoms (where An ∈ Fm, Md, No, and Lr) and correlations with the energetics of the atoms and ions.

Kaledin, Leonid A.↗
DOE OSTI2026

Small-𝑥 behavior in QCD from maximal entanglement and conformal invariance

Recent evidence suggests that, at small Bjorken 𝑥, QCD evolution drives the proton into a state of maximal entanglement. If the evolution kernel is assumed to be conformally invariant—as is the case for the Balitsky-Fadin-Kuraev-Lipatov equation—we can describe it by a conformal field theory. Moreover, the central charge 𝑐 of the corresponding conformal field theory emerges as the key parameter governing the 𝑥 dependence of both the entanglement entropy and the structure function. Here we apply the exact Bethe ansatz methods to the quantum spin chain dual to Lipatov’s high energy effective action to extract the central charge of the theory, and find that 𝑐 = 1. This implies the ∼𝑥 −1/3 small 𝑥 behavior for the structure function—the prediction that can be tested at the forthcoming Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A chemical kinetics perspective on thermoelectric transport

There is a growing community of chemists and materials scientists exploring thermoelectric properties of organic, polymeric, hybrid, and composite materials. Many of these materials are nondegenerate semiconductors, meaning that the Fermi and transport charge transport energy levels are significantly offset. Others are ionic conductors. While the meaning of the essential parameters electrical conductivity (σ) and Seebeck coefficient (S, the voltage difference per degree of temperature difference) are accessible, the origins of S are not readily apparent to one trained mainly in chemistry. The purpose of this manuscript is to illustrate S as being the result of a steady state difference between concentrations of two designations of charge carriers, those on hotter and those on colder sides of a material sample, analogous to the equilibrium among interconverting chemical species that differ in enthalpy and entropy. The ion-based Seebeck coefficient, also known as the Soret effect, can be explained using principles similar to those applicable to electrons and holes. We hope that this analysis leads to wider understanding of the origins of S through an explanation using the language of chemical kinetics and thermodynamics, and appreciation of ways that thermoelectric efficiency can be enhanced in emerging materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis of the inter-species power balance in JET plasmas

Most auxiliary heating methods provide heating to more than one particle species (electrons, ions, impurities) in a fusion plasma. This can lead to substantial temperature differences between species, depending on conditions such as heating power to the different species and collisionality, with temperature differences between species limited by inter-species thermal equipartition and transport. The analysis of the steady-state electron-ion and impurity-ion power balances presented in this paper are used for consistency-checking experimental ion and electron temperature measurements and for inferring the main ion temperature from measured impurity temperatures. As ion temperature measurements by charge exchange spectroscopy (CXS) based on impurity ions have become more difficult and time-consuming since the installation of the ITER-like wall (ILW) with Be and W PFC's, knowing the maximum sustainable temperature difference between ions and electrons, |T i -T e | allows rejecting erroneous measurements. It also obviates the need for an ion temperature measurement, if an electron temperature measurement is available and |T i - T e | cannot be larger than the combined errors of the underlying measurements. A power balance analysis is also required for estimating the errors of the ion and electron heat fluxes prior to any species-resolved transport analysis. The ion-impurity temperature differences are usually found to be small due to strong thermal equipartition between ion species. However, they can approach 10% in JET-ILW low density, high power discharges, such the ones under development for a future JET deuterium–tritium campaign (Joffrin et al 2019 Nucl. Fusion). This has a generally small, but not always negligible effect on the calculation of fusion reaction rates, which depend on main ion temperatures. An important outcome of this analysis is that temperature differences between impurity species are always much smaller than between the impurities and hydrogenic species and can usually be neglected. The article presents two methods for calculating the impurity-to-main ion temperature ratio. Finally, this analysis leads to a method for the reconstruction ion temperature profiles from ion temperature data available at only one or a small number of spatial locations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Development of an Energy-Efficient and High-Productivity Ammonia Recovery and Removal Process Using Resin-Wafer Electrodeionization

As efforts to develop various energy resources, ammonia energy is emerging as a promising carbon-free fuel alternative. Recovering high-concentration ammonia and ammonium from wastewater potentially offers significant environmental and economic benefits. However, research on recovery technologies for industries such as semiconductors remains limited. This study develops an efficient, energy-saving ammonia recovery technology using Resin Wafer Electrodeionization (RW-EDI), specifically for the semiconductor industry. RW-EDI shows promise for recovering ammonia from high-concentration wastewater. By optimizing parameters, such as voltage and initial concentration, a balance between productivity and energy consumption is achieved. Results indicate that ammonium and fluoride ion transport kinetics are similar, with minimal competition and selectivity values between 0.95 and 1.08. As the initial ammonia/ammonium concentration increases from 500 to 8000 ppm, reaction rate constants and the overall mass transfer coefficient decrease. Increasing the voltage can enhance mass transfer and eliminate barriers. Ion transport primarily occurs in the RW solid phase, accounting for 93.89% of the total current. Additionally, RW-EDI shows superior specific energy consumption within a concentration range of 500 ppm to 8000 ppm, outperforming technologies like electrodialysis by reducing specific energy consumption from 8−15 kWh/kg-NH 4 + to 1.2−2.5 kWh/kg-NH 4 + . This study highlights RW-EDI’s potential for ammonia recovery, providing valuable insights for future applications in wastewater treatment.

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

Multiply-excited states and their contribution to opacity in CO 2 laser-driven tin-plasma conditions

A recent study (2020 Nat. Commun. 11 2334) has found that transitions between multiply-excited configurations in open 4d-subshell tin ions are the dominant contributors to intense EUV emission from dense, Nd:YAG-driven (laser wavelength λ = 1.064 μm) tin plasmas. In the present study, we employ the Los Alamos Atomic code to investigate the spectral contribution from these transitions under industrially-relevant, CO 2 laser-driven (λ = 10.6 μm) tin plasma conditions. First, we employ Busquet's ionisation temperature method to match the average charge state < Z > of a non-local-thermodynamic equilibrium (non-LTE) plasma with an LTE one. This is done by varying the temperature of the LTE calculations until a so-called ionisation temperature T Z is established. Importantly, this approach generates LTE-computed configuration populations in excellent agreement with the non-LTE populations. A corollary of this observation is that the non-LTE populations are well-described by Boltzmann-type exponential distributions having effective temperatures T eff ≈ T Z . In the second part of this work, we perform extensive level-resolved LTE opacity calculations at T Z . It is found that 66% of the opacity in the industrially-relevant 2% bandwidth centred at 13.5 nm arises from transitions between multiply-excited states. These results reinforce the need for the consideration of complex, multiply-excited states in modelling the radiative properties of laser-driven plasma sources of EUV light.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

All-optical control of charge-trapping defects in rare-earth doped oxides

Abstract Charge-trapping defects in crystalline solids play important roles in applications ranging from microelectronics, optical storage, sensing and quantum technologies. On one hand, depleting trapped charges in the host matrix reduces charge noise and enhances coherence of solid-state quantum emitters. On the other hand, stable charge traps can enable high-density optical storage systems. Here we report all-optical control of charge-trapping defects via optical charge trapping (OCT) spectroscopy of a rare-earth ion doped oxide (Y 2 O 3 ). Charge trapping is realized by low intensity optical excitation in the 200–375 nm range. Charge detrapping or depletion is carried out by optically stimulated luminescence (OSL) under 532 nm stimulation. Using a Pr-doped Y 2 O 3 polycrystalline ceramic host matrix, we observe charging pathways via the inter-band optical absorption of Y 2 O 3 and via the 4f-5d transitions of Pr 3+ . We demonstrate effective control of the density of trapped charges within the Y 2 O 3 matrix at ambient environment. These results point to a viable method for controlling the local charge environment in rare-earth doped crystals via all-optical means, and pave the way for further development of efficient optical storage technologies with ultrahigh storage capacity, as well as for the localized control of quantum coherence in rare-earth doped solids.

França, Leonardo V. S. [Pritzker School of Molecul↗
DOE OSTI2025

Feasibility of measuring the speed of sound of the quark-gluon plasma from the multiplicity and mean 𝑝 𝑇 of ultracentral heavy-ion collisions

The mean transverse momentum ⟨𝑝 𝑇 ⟩ of hadrons has been observed experimentally and in numerical simulations to have a power-law dependence on the hadronic multiplicity 𝑁 in ultracentral relativistic heavy-ion collisions: ⟨𝑝 𝑇 ⟩∝𝑁 𝑏 UC . It has been put forward that this exponent 𝑏 UC is the speed of sound of quark-gluon plasma measured at a temperature determined from ⟨𝑝 𝑇 ⟩. We study step by step the connection between (i) the energy and entropy of hydrodynamic simulations and (ii) experimentally measurable observables. We show that an argument based on energy and entropy should yield an exponent equal to the pressure over energy density 𝑃/ɛ, rather than the speed of sound 𝑐$_s^2$; however, we also observe that ⟨𝑝 𝑇 ⟩ and 𝑁 are not sufficiently accurate proxies for the energy and entropy to make this possible in practice. From simulations, we find that the exponent 𝑏 UC is significantly different whether the “effective volume” is strictly constant or not, a condition that cannot be enforced experimentally. Additional tests using a modified equation of state find that the exponent 𝑏 UC exhibits a variable degree of correlations with the speed of sound and with 𝑃/ɛ, but is not an accurate measurement of either quantity in general.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries

In FY23, we successfully established the multiscale modeling framework for probing the effects of materials microstructure on cell performance of 3D solid-state batteries. The framework covers physicochemical processes co-evolving at the atomistic and microstructure scales. Our simulations revealed the mechanism of initial interfacial degradation, formation of secondary phases, and the structure-property relationship for ion transport and mechanical stability at the interface. In addition, we also established the microstructure-performance relationships by performing sensitivity tests of various microstructure features and extracting their impact on cell performance during charge-discharge cycles. We have successfully applied our multiscale, multiphysics modeling capability to common electrode and electrolyte materials that are of interests to VTO and the experimental teams within the US-Germany collaboration. The insights we obtained from these simulations provide valuable design principles to optimize materials properties for advanced 3D solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Symmetry-Breaking Charge Transfer in Metal–Organic Frameworks

High quantum-yield charge carrier generation from the initially prepared excitons defines a key step in the light-harvesting and conversion scheme. Photoinduced charge transfer in molecular electron donor—acceptor assemblies is driven by a sizable ΔG 0 , which compromises the potential of the generated carriers. Reminiscent of the special pair at the reaction center of the natural light-harvesting complex, symmetry-breaking charge transfer (SBCT) within a pair of identical struts of metal-organic framework (MOF) will facilitate the efficient generation of long-lived charge carriers with maximized potentials without incorporating any foreign redox species. We report SBCT in pyrene-based zirconium metal–organic framework (MOF) NU-1000 that leads to efficient generation of radical ions in a polar solvent and bound CT states in a low-polar solvent. Further, the probe unveils the role of the low-lying non-Franck–Condon excitonic states as intermediates in the formation of the SBCT state from the initially prepared Franck–Condon S 1 states. Ultrafast and transient spectroscopy—probed over 200 fs-30 μs time scale-evinces a k SBCT = (110 ps) -1 in polar media (ε s = 37.5) forming solvated radical ions with recombination rate k CR = (~45 ns) -1 . A slower rate with k SBCT = (203 ps) -1 was recorded in low-polar (ε s = 7.0) solvent manifesting a bound [TBAPy •+ TBAPy •– ] state with k CR ≈ (17 μs) -1 . This discovery, along with other unique photophysical features relevant to light harvesting, should define a MOF-based platform for developing heterogeneous artificial photon energy conversion systems.

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

Resonance-Enhanced Multiphoton Ionization in the X-Ray Regime

In this work, we report on the nonlinear ionization of argon atoms in the short wavelength regime using ultraintense x rays from the European XFEL. After sequential multiphoton ionization, high charge states are obtained. For photon energies that are insufficient to directly ionize a 1s electron, a different mechanism is required to obtain ionization to Ar 17+ . We propose this occurs through a two-color process where the second harmonic of the FEL pulse resonantly excites the system via a 1s→2p transition followed by ionization by the fundamental FEL pulse, which is a type of x-ray resonance-enhanced multiphoton ionization (REMPI). This resonant phenomenon occurs not only for Ar 16+ , but also through lower charge states, where multiple ionization competes with decay lifetimes, making x-ray REMPI distinctive from conventional REMPI. With the aid of state-of-the-art theoretical calculations, we explain the effects of x-ray REMPI on the relevant ion yields and spectral profile.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Electronic and Structural Properties of the Polymer-Electrolyte Interphase in Electrochemically Doped Polymers

The advance of soft, polymer-based (photo)electrochemical energy transformation and storage applications requires a framework for polymer and electrolyte design that includes a deep understanding of the polymer–electrolyte interphase. Here, we report on the investigations of two napthalenediimide (NDI)–bithiophene (T2)-based semiconducting copolymers using computational modeling and in situ, ex situ, and operando techniques to reveal how changes in electrolyte and polymer chemistry modulate the electronic and structural properties of polymer electrodes during electrochemical (de)doping. These systems are shown to host an ensemble of polarons, in contrast with the single polaron-like character often reported, whose properties vary with the nature of the local environment. Importantly, these polarons serve as reporters of the nanoscale environments in which they reside. We demonstrate that controlling the polymer and electrolyte chemistry regulates the nature of the charge carriers generated upon electrochemical doping and/or exciton dissociation in a photoelectrochemical solar cell: For instance, divalent counterions enable polaron and bipolaron formation at lower reducing potentials, while supporting more bipolaron formation than monovalent counterions. A novel application of NEXAFS reveals insights into charge (de)localization, providing a pathway for future investigation of electron transport mechanisms. Finally, simulations of polymer swelling of an amorphous interphase show that charge formation has a large impact on polymer swelling and ion penetration. These studies deliver insights to enable the control of charge-carrier and ion transport, the rates of electron transfer and catalytic efficiency, device stability, and overall device performance.

14 SOLAR ENERGY↗
DOE OSTI2020

Influence of hydrostatic pressure on hidden order, the Kondo lattice, and magnetism in URu 2 Si 2-x P x

Within the chemical substitution series URu 2 Si 2-x P x , there is an evolution in the ground-state behavior from hidden ordered (HO) for x ≲ 0.03, to Kondo lattice behavior with no ordering (NO) for 0.03 ≲ x ≲ 0.26, to antiferromagnetism (AFM-2) for 0.26 ≲ x ≲ 0.5 [A. Gallagher et al., Nat. Commun. 7, 10712 (2016); A. Gallagher et al., J. Phys.: Condens. Matter 29, 024004 (2016)]. To better understand what factors control this behavior, temperature-dependent electrical resistivity measurements are performed for this series under applied pressures P up to 20.5 kbar. Specimens in the HO x region show similarities to the parent compound, where HO transforms into antiferromagnetism (AFM-1) at a critical pressure (P c ). P c decreases with increasing x and collapses towards P = 0 near x ≈ 0.03, suggesting that AFM-1 occurs at ambient pressure for this concentration. No pressure-induced phase transitions are observed in the NO x region and the AFM-2 state is only weakly suppressed by P. Measurements further reveal that AFM-1 and AFM-2 are distinct from each other. Calculations of the wave functions using the tight-binding Hartree-Fock approximation are performed and show (i) that the radial probability distributions for the phosphorus ions are more tightly bound than those for the silicon and (ii) that the energy difference between the orbitals decreases with increasing x. The cumulative effect of these two factors is that Si → P substitution decreases the hybridization strength, which correlates with the weakening of HO. At large x, additional effects such as electrical charge tuning also play an important role in determining the ground-state

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Single- and multi-photon-induced ultraviolet excitation and photodissociation of CH 3 I probed by coincident ion momentum imaging

The UV-induced photodissociation dynamics of iodomethane (CH 3 I) in its A-band are investigated by time-resolved coincident ion momentum imaging using strong-field ionization as a probe. The delay-dependent kinetic energy distribution of the photofragments resulting from double ionization of the molecule maps the cleavage of the carbon–iodine bond and shows how the existence of a potential well in the di-cationic potential energy surfaces shapes the observed distribution at small pump–probe delays. Furthermore, the competition between single- and multi-photon excitation and ionization of the molecule is studied as a function of the intensity of the UV-pump laser pulse. Two-photon excitation to Rydberg states is identified by tracking the transformation of the delay-dependent singly-charged iodomethane yield from a pure Gaussian distribution at low intensity to a Gaussian with an exponentially decaying tail at higher intensities. In conclusion, dissociative ionization induced by absorption of three UV photons is resolved as an additional delay-dependent feature in the kinetic energy of the fragment ions detected in coincidence.

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

Self‐Assembled Membranes for High Ion Selectivity and Proton Blocking in Electrochemical Applications

Anion-exchange membranes (AEMs) with high anion/cation selectivity and exceptional proton-blocking ability are critical for applications such as bipolar membrane electrodialysis and electrochemical acid recovery. However, existing AEMs are constrained by a trade-off between ionic conductivity and selectivity, largely due to the intrinsic coupling between charge density and water content, and they suffer from excessive proton leakage facilitated by the Grotthuss hopping mechanism. In this work, poly(vinylimidazolium) membranes functionalized with long alkyl side chains that self-assemble into well-defined microphase-separated morphologies stabilized by hydrophobic and electrostatic interactions are reported. These unique structures localize the charge density along the polymer backbone to promote fast and selective ion transport. As a result, these membranes exhibit ionic conductivities and counter-ion diffusivities surpassing those of conventional homogeneous membranes, along with unprecedented counter-ion/co-ion selectivity and proton-blocking ability. These results establish a new design paradigm for high-performance, phase separated charged polymer membranes that overcome the limitations of homogeneous membranes, with broad implications for advanced electrochemical technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB 6

Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell f ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB 6 is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB 6 is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB6. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the f-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB 6 . The topological Kondo state of SmB6 is shown to be robust regardless of its magnetic configuration. The excellent performance of SCAN in heavy-fermion systems is explained in terms of its ability to treat self-interaction errors and symmetry breaking within the framework of the density functional theory. Our study provides a new approach for modeling heavy-fermion materials

36 MATERIALS SCIENCE↗