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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 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

Electronic couplings in intermolecular electron and energy transfer processes calculated by six different existing computational techniques are compared to nonorthogonal configuration interaction for fragments (NOCI-F) results. The paper addresses the calculation of the electronic coupling in diketopyrrolopyrol, tetracene, 5,5'-difluoroindigo, and benzene–Cl for hole and electron transport, as well as the local exciton and singlet fission coupling. NOCI-F provides a rigorous computational scheme to calculate these couplings, but its computational cost is rather elevated. The here-considered ab initio Frenkel–Davydov (AIFD), Dimer projection (DIPRO), transition dipole moment coupling, Michl–Smith, effective Hamiltonian, and Mulliken–Hush approaches are computationally less demanding, and the comparison with the NOCI-F results shows that the NOCI-F results in the couplings for hole and electron transport are rather accurately predicted by the more approximate schemes but that the NOCI-F exciton transfer and singlet fission couplings are more difficult to reproduce.

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

Development of a Systematic and Extensible Force Field for Peptoids (STEPs)

Peptoids (N-substituted glycines) are a class of biomimetic polymers that have attracted significant attention due to their accessible synthesis and enzymatic and thermal stability relative to their naturally occurring counterparts (polypeptides). While these polymers provide the promise of more robust functional materials via hierarchical approaches, they present a new challenge for computational structure prediction for material design. The reliability of calculations hinges on the accuracy of interactions represented in the force field used to model peptoids. For proteins, structure prediction based on sequence and de novo design has made dramatic progress in recent years; however, these models are not readily transferable for peptoids. Current efforts to develop and implement peptoid-specific force fields are spread out, leading to replicated efforts and a fragmented collection of parameterized sidechains. Here, we developed a peptoid-specific force field containing 70 different side chains, using GAFF2 as starting point. The new model is validated based on the generation of Ramachandran-like plots from DFT optimization compared against force field reproduced potential energy and free energy surfaces as well as the reproduction of equilibrium cis/trans values for some residues experimentally known to form helical structures. In conclusion, equilibrium cis/trans distributions (Kct) are estimated for all parameterized residues to identify which residues have an intrinsic propensity for cis or trans states in the monomeric state.

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

Metal–Organic Framework as a Dual Support for Organic Photosensitizers and Single-Atom Catalysts

Metal–organic framework (MOF)-supported single-atom catalysts (SACs) possess integrated unique capabilities of both MOF and SACs, which represent a promising class of catalysts for photocatalytic applications. Herein, we report the incorporation of nickel (Ni) SACs onto its zirconium node and the functionalization of the organic linker of the zirconium MOF with perylene tetracarboxylic dianhydride (PDA), resulting in the formation of a hybrid MOF (denoted as Ni-PiU) with significantly enhanced light absorption ability in the visible region. Using the combination of time-resolved emission and X-ray absorption spectroscopy, we show that efficient charge separation occurs by electron transfer from incorporated PDA to Ni SACs with super slow charge recombination dynamics. As a result of these important photophysical properties, Ni-PiU MOF exhibits excellent photocatalytic activity and durability for the hydrogen evolution reaction. Finally, this work demonstrates the unique ability of MOFs as a dual platform to incorporate both SACs and a light absorption unit into their framework, providing a promising strategy for rational design of next-generation photocatalytic materials.

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

Light-Emitting Organic Semiconductor-Incorporated Perovskites: Fundamental Properties and Device Applications

Recently, organic semiconductor-incorporated perovskites (OSiPs) have emerged as a new subclass of next-generation organic–inorganic hybrid materials. OSiPs combine the advantages of organic semiconductors, such as large design windows and tunable optoelectronic functionalities, with the excellent charge-transport properties of the inorganic metal-halide counterparts. OSiPs provide a new materials platform for the exploitation of charge and lattice dynamics at the organic–inorganic interfaces for various applications. This Perspective reviews recent achievements in OSiPs highlighting the benefits from organic semiconductor incorporation and elucidates the fundamental light-emitting mechanism, energy transfer, as well as band alignment structures at the organic–inorganic interface. Finally, insights on the emission tunability lead toward a discussion of the potential of OSiPs in light-emitting applications, such as perovskite light-emitting diodes or lasing systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Vibronic mixing enables ultrafast energy flow in light-harvesting complex II

Since the discovery of quantum beats in the two-dimensional electronic spectra of photosynthetic pigment-protein complexes over a decade ago, the origin and mechanistic function of these beats in photosynthetic light-harvesting has been extensively debated. The current consensus is that these long-lived oscillatory features likely result from electronic-vibrational mixing, however, it remains uncertain if such mixing significantly influences energy transport. Here, we examine the interplay between the electronic and nuclear degrees of freedom (DoF) during the excitation energy transfer (EET) dynamics of light-harvesting complex II (LHCII) with two-dimensional electronic-vibrational spectroscopy. Particularly, we show the involvement of the nuclear DoF during EET through the participation of higher-lying vibronic chlorophyll states and assign observed oscillatory features to specific EET pathways, demonstrating a significant step in mapping evolution from energy to physical space. These frequencies correspond to known vibrational modes of chlorophyll, suggesting that electronic-vibrational mixing facilitates rapid EET over moderately size energy gaps.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The N3/TiO 2 interfacial structure is dependent on the pH conditions during sensitization

The electronic structure of the N3/TiO 2 interface can directly influence the performance of a dye sensitized solar cell (DSSC). Therefore, it is crucial to understand the parameters that control the dye’s orientation on the semiconductor’s surface. A typical step in DSSC fabrication is to submerge the nanoparticulate semiconductor film in a solution containing the dye, the sensitizing solution. The pH of the N3 sensitizing solution determines the distribution of the N3 protonation states that exist in solution. Altering the pH of the sensitizing solution changes the N3 protonation states that exist in solution and, subsequently, the N3 protonation states that anchor to the TiO 2 substrate. We utilize the surface specific technique of heterodyne detected vibrational sum frequency generation spectroscopy to determine the binding geometry of N3 on a TiO 2 surface as a function of the sensitizing solution pH conditions. It is determined that significant reorientation of the dye occurs in pH ≤ 2.0 conditions due to the lack of N3-dye carboxylate anchoring groups participating in adsorption to the TiO 2 substrate. Consequently, the change in molecular geometry is met with a change in the interfacial electronic structure that can hinder electron transfer in DSSC architectures.

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

Light-front puzzles

Abstract Light-front formulations of quantum field theories have many advantages for computing electroweak matrix elements of strongly interacting systems and other quantities that are used to study hadronic structure. The theory can be formulated in Hamiltonian form so non-perturbative calculations of the strongly interacting initial and final states are in principle reduced to linear algebra. These states are needed for calculating parton distribution functions and other types of distribution amplitudes that are used to understand the structure of hadrons. Light-front boosts are kinematic transformations so the strongly interacting states can be computed in any frame. This is useful for computing current matrix elements involving electroweak probes where the initial and final hadronic states are in different frames related by the momentum transferred by the probe. Finally in many calculations the vacuum is trivial so the calculations can be formulated in Fock space. The advantages of light front-field theory would not be interesting if the light-front formulation was not equivalent to the covariant or canonical formulations of quantum field theory. Many of the distinguishing properties of light-front quantum field theory are difficult to reconcile with canonical or covariant formulations of quantum field theory. This paper discusses the resolution of some of the apparent inconsistencies in canonical, covariant and light-front formulations of quantum field theory. The puzzles that will be discussed are (1) the problem of inequivalent representations (2) the problem of the trivial vacuum (3) the problem of ill-posed initial value problems (4) the problem of rotational covariance (5) the problem of zero modes and (6) the problem of spontaneously broken symmetries.

Physics↗
DOE OSTI2020

20-kW Bi-directional Wireless Power Transfer System with Energy Storage System Connectivity

The severity of the economic impact caused by grid outages has been the driving factor for creating innovative solutions that increases interest for the deployment of distributed energy resources to reduce the impact of grid outages. This study presents a novel way of providing export power using bi-directional wireless power transfer (WPT) systems for ac grid side power and mobile energy storage systems (ESSs) connectivity. The proposed concept here interfaces the EV batteries to the AC grid and also can redirect the power from the stationary ESS to grid, to EV batteries, or both simultaneously; providing the capabilities of an uninterrupted power supply (UPS). Results demonstrate the performance and the functionality of the system with overall efficiencies 93% to 97%, depending on the operating mode.

Onar, Omer↗
DOE OSTI2021

A Novel Three-Phase Oak Ridge AC / AC Converter for Wireless Mobility Energy Storage System (WMESS) Connectivity

In this study, a novel three-phase Oak Ridge ac to ac converter is introduced for wireless mobility energy storage system (WMESS) applications for grid support or ancillary service applications. The proposed topology can be used in bidirectional operation between ac grid and ac terminals of energy storage (output of the ESS inverter) by accomplishing unity power factor. Inherent merit of the technology is that it can directly merge ac input 60 Hz grid frequency with the high frequency by superimposing them with the Oak Ridge Converter (ORC) and through the wireless coils. Theoretical and simulation results are provided for 10 kW output power. The functionality of the proposed three-phase system is demonstrated with the coupling coils separated by 6 inches of air gap with the input / output of 277 V AC,RMS . The system overall design is presented, and simulation results demonstrate achieving 3% current total harmonic distortion (THD) and 0.99 power factor (PF) at full load of 10 kW wireless power transfer.

Asa, Erdem↗
DOE OSTI2020

Microbiome definition re-visited: old concepts and new challenges

The field of microbiome research has evolved rapidly over the past few decades, and has become a topic of great scientific and public interest. As a result of this rapid growth in interest covering different fields, we are lacking a clear commonly agreed definition of the term ‘microbiome’. Moreover, a consensus on best practices in microbiome research is missing. Recently, a panel of international experts discussed the current gaps in the frame of the European-funded MicrobiomeSupport project. The meeting brought together about 40 leaders from diverse microbiome areas, while more than a hundred experts from all over the world took part in an online survey accompanying the workshop. This article excerpts the outcomes of the workshop and the corresponding online survey embedded in a short historical introduction and uture outlook. We propose a definition of microbiome based on the compact, clear and comprehensive description of the term provided by Whipps et al. in 1988, amended with a set of novel recommendations considering the latest technological developments and research findings. We clearly separate the terms microbiome and microbiota, and provide a comprehensive discussion considering the composition of microbiota, the heterogeneity and dynamics of microbiomes in time and space, the stability and resilience of microbial networks, the definition of core microbiomes and functionally relevant keystone species as well as co-evolutionary principles of microbe-host and inter-species interactions within the microbiome. These broad definitions together with the suggested unifying concepts will help to improve standardization of microbiome studies in the future, and could be the starting point for an integrated assessment of data resulting in a more rapid transfer of knowledge from basic science into practice.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

High Flux Isotope Reactor Uncertainty Factors

This report provides a brief summary of the uncertainty factors used for High Flux Isotope Reactor (HFIR) steady-state heat transfer analyses. These factors are mainly used in the HFIR Steady-State Heat Transfer Code (HSSHTC) to perform core thermal margin evaluations that determine safe reactor operation. The attempt to classify these factors stems from the assumption that the current approach is characterized by an excess of conservatism, thereby restricting reactor performance. The work documented herein was of a limited scope and pertained mainly to factors’ description and initial grouping based on their functional use. Suggestions are provided for further evaluation for the low-enriched uranium (LEU) to the uranium silicide dispersion fuel (U 3 Si 2 -Al).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

One Electron Multiple Proton Transfer in Model Organic Donor–Acceptor Systems: Implications for High-Frequency EPR

EPR spectroscopy is an important spectroscopic method for identification and characterization of radical species involved in many biological reactions. The tyrosyl radical is one of the most studied amino acid radical intermediates in biology. Often in conjunction with histidine residues, it is involved in many fundamental biological electron and proton transfer processes, such as in the water oxidation in photosystem II. As biological processes are typically extremely complicated and hard to control, molecular bio-mimetic model complexes are often used to clarify the mechanisms of the biological reactions. In this work, we present theoretical calculations to investigate the sensitivity of magnetic resonance parameters to proton-coupled electron transfer events, as well as conformational substates of the molecular constructs which mimic the tyrosine-histidine (Tyr-His) pairs found in a large variety of proteins. Upon oxidation of the phenol, the Tyr analog, these complexes can perform not only one-electron one-proton transfer (EPT), but also one-electron two-proton transfers (E2PT). It is shown that in aprotic environment the g X -components of the electronicg-tensor are extremely sensitive to the first proton transfer from the phenoxyl oxygen to the imidazole nitrogen (EPT product), leading to a significant increase of the g X -value of up to 0.003, but are not sensitive to the second proton transfer (E2PT). In the latter case, the change of the g X -value is much smaller (ca. 0.0001), which is too small to be distinguished even by high-frequency EPR. The 14 N hyperfine values are also too similar to allow differentiation between the different protonation states in EPT and E2PT. The magnetic resonance parameters were also calculated as a function of the rotation angles around single bonds. It was demonstrated that rotation of the phenoxyl group results in large positive changes (> 0.001) in the g X -values. Analysis of the data reveals that the main source of these changes is related to the strength of the H-bond between phenoxyl oxygen and the proton(s) on N 1 and N 2 positions of the imidazole.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Nano on micro: tuning microbial metabolisms by nano-based artificial mediators to enhance and expand production of biochemicals

Advances in synthetic biology and metabolic engineering across the past few decades have enabled the successful production of many novel chemicals. However, bioproduction of such chemicals is often limited by low yield and titer due to disrupted metabolic homeostasis. Finely tuning cellular metabolism to restore robust metabolic functions entails various genetic modifications, which is often not practical. Alternatively, artificial mediators capable of tailoring microbial metabolisms open a new avenue for restoring physiological functions. In this context, nanoparticle-based artificial mediators have been pursued to tune cellular metabolisms. They can not only enhance production of molecules from endogenous metabolism, but also expand bioproducts spectrum. Here, we reviewed recent advances toward the employment of nano-based artificial mediators for the tuning of cellular metabolism, with a focus on their positive effects on electron transfer and pathway flux. Perspectives for potential applications of artificial mediators for mediating microbial metabolisms in the future were also provided.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Ultrafast X-ray Spectroscopy of Intersystem Crossing in Hexafluoroacetylacetone: Chromophore Photophysics and Spectral Changes in the Face of Electron-Withdrawing Groups

Intersystem crossings between singlet and triplet states represent a crucial relaxation pathway in photochemical processes. Herein, we probe the intersystem crossing in hexafluoro-acetylacetone with ultrafast X-ray transient absorption spectroscopy at the carbon K-edge. In this study, we observe the excited state dynamics following excitation with 266 nm UV light to the 1 ππ* (S 2 ) state with element and site-specificity using a broadband soft X-ray pulse produced by high harmonic generation. These results are compared to X-ray spectra computed from orbital optimized density functional theory methods. It is found that the electron-withdrawing fluorine atoms decongest the X-ray absorption spectrum by enhancing separation between features originating from different carbon atoms. This facilitates the elucidation of structural and electronic dynamics at the chromophore. The evolution of the core-to-valence resonances at the carbon K-edge reveals an ultrafast population transfer between the 1 nπ* (S 1 ) and 3 ππ* (T 1 ) states on a 1.6 ± 0.4 ps time scale, which is similar to the 1.5 ps time scale earlier observed for acetylacetone [ J. Am. Chem. Soc. 2017, 139, 16576—16583, DOI: 10.1021/jacs.7b07532]. It therefore appears that terminal fluorination has little influence on the intersystem crossing rate of the acetylacetone chromophore. In addition, the significant role of hydrogen-bond opened and twisted rotational isomers is elucidated in the excited state dynamics by comparison of the experimental transient X-ray spectra with theory.

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

Cation-Induced Disruption of the Local Structure of Water in Faujasite

Here, the changes in the structure of water confined in faujasite were resolved by a series of ab initio molecular dynamic simulations of explicit water molecules in faujasite with varying Si/Al ratio and counterions present. Radial distribution functions of water oxygen atom pairs, as well as counterions to Al pairs, were calculated to quantify the structure of water in faujasite and the distribution of counterions in the water-filled faujasite pores. Radial distribution functions reveal that confinement without counterions results in more water molecules hydrogen bound to each other. In hydrogen-exchanged faujasite, the increase in aluminum content led to the disruption of the confined water structure as charge-compensating protons dissociated from Al tetrahedra and entered the liquid water in the pores. In addition, a potential of mean force of proton transfer shows that protons are thermodynamically favored to be in the liquid water rather than bound on Al tetrahedra. Exchanged Na + and La 3+ counterions, which remain closer to Al tetrahedra in liquid water than H + , also disordered the confined water structure. Two La 3+ ions disrupted water less than did six Na + ions, suggesting that, for the alkali and lanthanide ions, the number of counterions in FAU has a larger effect on the structure of water than the charge of the ion itself.

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

Nonlinear Scaling of Water–Ion Interactions and Dynamics in Alkaline Solutions

Water-ion interactions govern many solvent properties critical to solution-phase chemistry and the behavior of liquid water. The water-ion interactions in alkaline conditions were probed using two-dimensional infrared spectroscopy (2D IR), small-angle x-ray scattering (SAXS), and nuclear magnetic resonance spectroscopy (NMR). Energy transfer between the donor molecule KSeCN, used as a 2D IR probe, and the acceptor molecule NaOD was used to track the average separation distance of ions in a D 2 O solution, while SAXS measurements showed effects in the bulk D 2 O solvent. Here, we observe consistent nonlinear scaling in the SeCN - and OD - average separation distance as a function of NaOD concentration while bulk solution D 2 O-to-D 2 O average separation distance remained highly linear. Ultrafast measurements of solution dynamics via 2D IR and polarization-selective pump-probe spectroscopy show consistent scaling in correlation times as a function of concentration. These results suggests that the SeCN - and OD - anions participate in a water-ion network that significantly reduces the degrees of freedom for the distribution of ions in solution below the standard stochastic for ion distribution.

2D IR Spectroscopy↗
DOE OSTI2025

Continuum of magnetic excitations in the Kitaev honeycomb iridate D 3 LiIr 2 O 6

Inelastic neutron scattering (INS) measurements of powder D 3 ( 7 Li)( 193 Ir) 2 O 6 reveal low energy magnetic excitations with a scattering cross-section that is broad in ∣Q∣ and energy transfer. The magnetic nature of the excitation spectrum is demonstrated by longitudinally polarized neutron scattering. The total magnetic moment of 1.8(4)μ B /Ir inferred from the observed magnetic scattering cross-section is consistent with the effective moment inferred from magnetic susceptibility data and expectations for the J eff = 1/2 single ion state. The rise in the dynamic correlation function $\mathcal{S}(Q,w)$ for ℏω < 5 meV can be described by a simple model assuming nearest-neighbor anisotropic spin exchange, such as that found in the Kitaev model. Exchange disorder associated with the D site likely plays an important role in stabilizing the low T quantum fluctuating state.

Halloran, Thomas [Johns Hopkins Univ., Baltimore, ↗
DOE OSTI2024

Collective excitations and low-energy ionization signatures of relativistic particles in silicon detectors

Abstract Solid-state detectors with a low energy threshold have several applications, including searches of non-relativistic halo dark-matter particles with sub-GeV masses. When searching for relativistic, beyond-the-Standard-Model particles with enhanced cross sections for small energy transfers, a small detector with a low energy threshold may have better sensitivity than a larger detector with a higher energy threshold. In this paper, we calculate the low-energy ionization spectrum from high-velocity particles scattering in a dielectric material. We consider the full material response including the excitation of bulk plasmons. We generalize the energy-loss function to relativistic kinematics, and benchmark existing tools used for halo dark-matter scattering against electron energy-loss spectroscopy data. Compared to calculations commonly used in the literature, such as the Photo-Absorption-Ionization model or the free-electron model, including collective effects shifts the recoil ionization spectrum towards higher energies, typically peaking around 4–6 electron-hole pairs. We apply our results to the three benchmark examples: millicharged particles produced in a beam, neutrinos with a magnetic dipole moment produced in a reactor, and upscattered dark-matter particles. Our results show that the proper inclusion of collective effects typically enhances a detector’s sensitivity to these particles, since detector backgrounds, such as dark counts, peak at lower energies.

Physics↗