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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Charge separation in the photosystem II reaction center resolved by multispectral two-dimensional electronic spectroscopy

The photosystem II reaction center (PSII RC) performs the primary energy conversion steps of oxygenic photosynthesis. While the PSII RC has been studied extensively, the similar time scales of energy transfer and charge separation and the severely overlapping pigment transitions in the Qy region have led to multiple models of its charge separation mechanism and excitonic structure. Here, we combine two-dimensional electronic spectroscopy (2DES) with a continuum probe and two-dimensional electronic vibrational spectroscopy (2DEV) to study the cyt b559-D1D2 PSII RC at 77 K. This multispectral combination correlates the overlapping Qy excitons with distinct anion and pigment-specific Q x and mid-infrared transitions to resolve the charge separation mechanism and excitonic structure. Through extensive simultaneous analysis of the multispectral 2D data, we find that charge separation proceeds on multiple time scales from a delocalized excited state via a single pathway in which Pheo D1 is the primary electron acceptor, while Chl D1 and P D1 act in concert as the primary electron donor.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Search for doubly charged Higgs boson production in multi-lepton final states using 139 fb$^{-1}$ of proton–proton collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for pair production of doubly charged Higgs bosons ($H$ ±± ), each decaying into a pair of prompt, isolated, and highly energetic leptons with the same electric charge, is presented. The search uses a proton–proton collision data sample at a centre-of-mass energy of 13 TeV corresponding to an integrated luminosity of 139 fb -1 recorded by the ATLAS detector during Run 2 of the Large Hadron Collider (LHC). This analysis focuses on same-charge leptonic decays, $H$ ±± → $\ell$ ± $\ell$ '± where $\ell$,$\ell$ ' = $e, μ, τ$, in two-, three-, and four-lepton channels, but only considers final states which include electrons or muons. No evidence of a signal is observed. Corresponding upper limits on the production cross-section of a doubly charged Higgs boson are derived, as a function of its mass $m$($H$ ±± ), at 95% confidence level. Assuming that the branching ratios to each of the possible leptonic final states are equal, $\mathcal{B}$($H$ ±± → $e$ ± $e$ ± ) = $\mathcal{B}$($H$ ±± → $e$ ± $μ$ ± ) = $\mathcal{B}$($H$ ±± → $μ$ ± $μ$ ± ) = $\mathcal{B}$($H$ ±± → $e$ ± $τ$ ± ) = $\mathcal{B}$($H$ ±± → $μ$ ± $τ$ ± ) = $\mathcal{B}$($H$ ±± → $τ$ ± $τ$ ± ) = 1/6, the observed (expected) lower limit on the mass of a doubly charged Higgs boson is 1080 GeV (1065 GeV) within the left right symmetric type-II seesaw model, which is the strongest limit to date produced by the ATLAS Collaboration. Additionally, this paper provides the first direct test of the Zee– Babu neutrino mass model at the LHC, yielding an observed (expected) lower limit of $m$($H$ ±± ) = 900 GeV (880 GeV).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach

The molecular structure of nicotinanilide was optimized by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The first order hyperpolarizability of the molecule was calculated, which exhibits the higher nonlinear optical activity. The natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction, which leads to the higher nonlinear optical activity of the molecule. The Frontier molecular orbitals analysis of the molecule shows that the delocalization of electron density occurs within the molecule. The lower energy gap indicates that the hydrogen bond formation between the charged species. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program and the corresponding vibrational spectra were simulated. Hence, the nicotinanilide molecule can be a good candidate for second-order NLO material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Measurement of CP observables in B ± → DK ± and B ± → Dπ ± with two- and four-body D decays

Measurements of CP observables in B ± → DK ± and B ± → Dπ ± decays are presented where the D meson is reconstructed in the final states K ± π ∓ , π ± K ∓ , K + K – , π + π – , K ± π ∓ π + π – , π ± K ∓ π + π – and π + π – π + π – . This analysis uses a sample of charged B mesons from pp collisions collected by the LHCb experiment in 2011 and 2012, corresponding to an integrated luminosity of 3.0 fb –1 . Various CP-violating effects are reported and together these measurements provide important input for the determination of the unitarity triangle angle γ. The analysis of the four-pion D decay mode is the first of its kind.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Effect of Feeding Rate on the Cold Cap Configuration in a Laboratory-Scale Melter - 13362

High-level-waste melter feed is converted into glass in a joule-heated melter, where it forms a floating layer of reacting feed, called the cold cap. After the glass-forming phase becomes connected, evolving gases produce bubbles that form a foam layer under the feed. The bubbles coalesce into cavities, from which most of the gases are released around the edges of the cold cap while gases also escape through small shafts in the reacting feed. The foam layer insulates the cold cap from the heat transferred from the molten glass below. The cold cap behavior was investigated in a laboratory-scale assembly with a fused silica crucible. A high-alumina waste simulant was fed into the crucible and the feed charging rate was varied from 3 to 7 mL min{sup -1}. After a fixed amount of time (35 min), feed charging was stopped and the crucible was removed from the furnace and quenched on a copper block to preserve the structure of the cold cap during cooling. During the rapid quenching, thermal cracking of the glass and cold cap allowed it to be broken up into sections for analysis. The effect of the charging rate on the height, area and volume of the cold cap was determined. The size of the bubbles collected in the foam layer under the feed increased as the cold cap expanded and the relationship between these bubbles and temperature will be determined for input into a mathematical model. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Effect of Feeding Rate on the Cold Cap Configuration in a Laboratory-Scale Melter

High level waste melter feed is converted into glass in a joule heated melter, where it forms a floating layer of reacting feed, called the cold cap. After the glass-forming phase becomes connected, evolving gases produce bubbles that form a foam layer under the cold cap. The bubbles coalesce into cavities that escape around the edges of the cold cap. The foam layer insulates the cold cap from the heat transferred from the molten glass below. More information is needed about the formation and behavior of the foam layer to control, limit and possibly avoid foaming, thus allowing for a higher rate of melting. The cold cap behavior was investigated in a laboratory scale assembly with a sealed silica-glass crucible. A high alumina waste simulant was fed into the crucible and the feed charging rate was varied from 3 to 7 mL min-1. After a fixed amount of time (35 min), feed charging was stopped and the crucible was removed from the furnace and quenched on a copper block to preserve the structure of the cold cap and foam during cooling. During the rapid quenching, thermal cracking of the glass and cold cap allowed it to be broken up into sections for analysis. The effect of the charging rate on the height, area and volume of the cold cap was determined. The size of the bubbles collected in the foam layer under the cold cap increased as the cold cap expanded. Under the cold cap, the bubbles coalesced into oblong cavities. These cavities allowed the evolved gases to escape around the edges of the cold cap through the molten glass into the melter plenum.

Dixon, Derek R.↗
DOE OSTI2019

Analysis of Dead-Time in a Single Phase Wireless Power Transfer System

In this paper, the effect of dead-time in a single phase wireless power transfer system (WPT) between the complementary switching pulses of the inverter leg is discussed in detail. The dead-time is always provided between the complementary switching pulses in the inverter leg to avoid the short-circuit of the input dc source. In WPT systems, high-frequency (HF) operation is desired to reduce the size of the passive components. As the frequency of operation increases, the dead-time effect becomes significant and must be addressed appropriately. This paper presents the analysis of the dead-time effect in the wireless power transfer system for an electric vehicle (EV) battery charging application. The operating waveforms for the given operating condition of the phase-shift angle and the power-factor are presented and the phenomenon of voltage polarity reversal (VPR) or notch is discussed. The effect of the notch on the fundamental component of the voltage is presented and the effect of the notch on the BMW i3 battery charging profile is evaluated. The theoretical analysis of the dead-time is verified using simulation results in PLECS.

Kavimandan, Utkarsh↗
NASA NTRS1981

High resolution determination of elemental abundances for Z equals 8-28 at 1.2-2.4 GeV/n

Results are reported from a series of high-altitude balloon flights of a combination scintillator-double Cerenkov counter telescope to obtain abundances for the nuclei oxygen through nickel corrected to the top of the atmosphere. Over this charge range unambiguous element separation, including the rare element cobalt, has been achieved. Final results are presented of an analysis giving relative abundances over this charge and energy range and compared with other recent experiments.

Dwyer, R.↗
DOE OSTI2018

Radiation of a Charge Intersecting a Boundary Between a Bilayer Area and a Homogeneous One in a Circular Waveguide

This paper is devoted to the analysis of electromagnetic field excited by a charge moving in a circular waveguide, which consists of two semi-infinite parts. The charge moves with a constant velocity along the waveguide axis from the partially dielectric section into the homogeneous one. It is assumed that Cherenkov radiation is generated in the bilayer section. The total field is represented as a sum of a known forced field that is the field of the charge in the infinite regular waveguide and a free field resulting from the presence of the transverse boundary. The infinite system of algebraic equations for amplitudes of the free-field modes is derived. The further analysis is conducted using numerical calculations. Special attention is given to the study of the so-called Cherenkov-transition radiation (CTR) within the homogeneous part of the waveguide volume. Typical distributions of CTR over frequencies and modes are presented for the case when the channel and the homogeneous area are free of medium. Analytical results obtained for the point charge are generalized for the charged bunch with an arbitrary profile and verified using direct simulations for the case of Gaussian bunch.

Cherenkov-transition radiation (CTR)↗
DOE OSTI2024

EVI-RoadTrip™: Electric Vehicle Infrastructure for Road Trips [SWR-22-17]

The EVI-RoadTrip™ tool offers high-resolution refueling network design and analysis to inform electric vehicle (EV) charging infrastructure development for road trips or long-distance travels. EVI-RoadTrip helps infrastructure planners, analysts, and decision makers evaluate EV energy consumption and corresponding charging demands along the routes-between origin and destination. It considers the projected location and characteristics of charging stations, potential electric grid impacts, and required infrastructure improvements. Strategically located charging stations for long-distance travel are critical to enabling the widespread adoption of EVs by allowing them to travel further beyond city or town boundaries. Sophisticated analysis and planning can identify the points (e.g., corridors) that may require increased availability of EV charging stations to support electrified road trips.

Wood, Eric↗
DOE OSTI2014

Describing long-range charge-separation processes with subsystem density-functional theory

Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants in Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge — charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchange–correlation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.

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

Effective photon mass and exact translating quantum relativistic structures

Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can reveal a localization in the radial direction perpendicular to the wave packet propagation, thanks to a non-vanishing scalar potential. The external electromagnetic field, the particle current density, and the charge density are determined. The stability analysis of the solutions is performed by means of numerical simulations. The results are useful for the description of a charged quantum test particle in the relativistic regime, provided spin effects are not decisive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Chemo-Mechanical Instabilities in Lithium Cobalt Oxide at Higher State-Of-Charge in Li-Ion Batteries

Transition metal oxide cathodes are widely used in commercial Li-ion batteries. However, their practical charge capacity is limited due to severe chemo-mechanical instabilities at higher charge voltage, and state-of-charge condition. Here, in situ stress and strain measurements were synchronized to probe mechanical deformations in the lithium cobalt oxide (LCO) cathode via a multi-beam stress sensor and digital image correlation, respectively. In situ mechanical measurements revealed how Li removal from the electrode structure induces deformations on the LCO composite cathodes during cycling. The structure and morphology of the LCO cathodes were further investigated by X-ray diffraction (XRD) and scanning electron microscopy (SEM) studies. Two distinct electrochemical and mechanical behaviors were identified when the LCO was charged up to 4.65 V. The LCO undergoes a compressive stress generation when charged up to 4.2 V and surface fractures on the LCO particles were detected by SEM. LCO cathode experienced significantly large contractions (negative strains) when charged up to 4.65 V, where intergranular crack formation and phase transformation were detected on the LCO particles via SEM and XRD, respectively. Overall, the study bridges complicated structural deformations with in situ analysis of mechanical degradations in LCO cathodes charged at higher voltages. The correlation is vital to understanding instability mechanisms in transition metal oxides at high voltages for alkali metal ion batteries.

higher state-of-charge↗
DOE OSTI2019

Analysis of Kaon fluctuations from the beam energy scan at RHIC

We analyze the recent STAR collaboration results on net-kaon fluctuations in the framework of the Hadron Resonance Gas (HRG) model. Our purpose is to extract the freeze-out temperature and chemical potential as functions of the collision energy. In our HRG model, we use the complete hadron spectrum from the latest PDG list. These results are compared to the freeze-out parameters obtained from a combined analysis of net-electric charge and net-proton fluctuations. At the highest collision energies, kaons need about 10-15 MeV higher freeze-out temperatures than the light hadrons. Predictions for moment ratios of the net-Lambda multiplicity distribution are obtained along the freeze-out lines. Lambda fluctuations are sensitive to the difference in the freeze-out temperatures observed in our analysis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond

Binary halide–water complexes X – (H 2 O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X – (H 2 O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a C 2v -symmetric saddle point, with a tunneling barrier height that is <2 kcal/mol except in the case of F – (H 2 O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (<2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X – (H 2 O) and provides a driving force for the formation of quasi-linear X··· H–O hydrogen bonds. Here, charge-transfer energies correlate well with measured O–H vibrational redshifts for the halide–water complexes and also for OH – (H 2 O) and NO 2 – (H 2 O), providing some indication of a general mechanism.

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

Neutral pion reconstruction using machine learning in the experiment at 〈E ν〉 6 GeV

This paper presents a novel neutral-pion reconstruction that takes advantage of the machine learning technique of semantic segmentation using MINERvA data collected between 2013–2017, with an average neutrino energy of 6 GeV. Semantic segmentation improves the purity of neutral pion reconstruction from two γs from 70.7 ± 0.9% to 89.3 ± 0.7% and improves the efficiency of the reconstruction by approximately 40%. We demonstrate our method in a charged current neutral pion production analysis where a single neutral pion is reconstructed. This technique is applicable to modern tracking calorimeters, such as the new generation of liquid-argon time projection chambers, exposed to neutrino beams with 〈E ν〉 between 1–10 GeV. In such experiments it can facilitate the identification of ionization hits which are associated with electromagnetic showers, thereby enabling improved reconstruction of charged-current νe events arising from νμ → νe appearance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

EVs@Scale NextGen Profiles: High Level Analysis and Procedures Report

As part of the U.S. DOE EVs@Scale consortium, the NextGen Profiles (NGP) project presents analysis and results from the study of High Power Charging Electric Vehicles and Battery Charging Infrastructure. High Power Charging equipment is capable of recharging electric vehicle traction batteries at power levels of 200KW and above. The NextGen Profiles project has three pillars of investigation: Electric Vehicle Charging Profile Capture, Electric Vehicle Service Equipment Performance Characterization and Fleet Utilization analysis. All NextGen Profiles project testing was conducted under test conditions that comprise a diverse range of realistic real-world operating conditions including nominal conditions that should transfer the maximum allowable energy in the minimum time possible and off-nominal conditions that typify charging performance under suboptimal charging conditions. Results from 13 unique EVs, eight EVSEs and four electrified fleets are included in the NextGen Profiles project analysis.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2019

Oxidation states of binary oxides from data analytics of the electronic structure

Despite their simplicity, the concepts of oxidation states (OS) and Bader charge are widely used in the analysis of experimental data and theoretical calculations for gaining physical and chemical insights. However, a connection between the OS and Bader charge has not been generally demonstrated. To our knowledge, all previous works concerning this connection were limitted to a small number of compounds. The aim of this work was to find a dependency between OS and Bader charge for a large number of compounds from an open database. Using a simple machine learning algorithm, linear regression, we show that a correlation indeed exists for the binary oxide systems. The applicability of determining OS by Bader charges for binary oxides in mixed-valence compounds and surfaces is considered and the limits of validity of the approach is discussed.

36 MATERIALS SCIENCE↗