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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Nanoparticle dynamics in the spatial afterglows of nonthermal plasma synthesis reactors

Nonthermal plasma flow tube reactors are industrially scalable systems for the production of nanocrystal (NC) based materials and coatings. One key advantage of nonthermal plasma synthesis is the ability to both synthesize NCs and deposit films in a single reactor, as at the reactor outlet, NCs can be inertially deposited onto a target substrate. The size and morphology of deposited particles can substantially influence the film structure and function. Though NCs are typically near-spherical and monodispersed as-produced in plasma synthesis reactors, NC charge and growth dynamics can be altered substantially when NCs are sampled out of the plasma and through the spatial afterglow region, affecting deposition. Experiments have demonstrated changes of NC size and charge in the spatial afterglow; however, these dynamics remain unexplored and unexplained via theory and simulation. To address this, we developed a constant number Monte Carlo (CNMC) simulation model to examine the mechanisms of NC decharging and growth in the spatial afterglow of plasma flow tube reactors. Collisions between NC and plasma species, diffusive deposition, and electron desorption from NCs are incorporated in the CNMC simulation. The simulation results are specifically compared with previous experiments on Si NCs synthesized from a low pressure Ar-SiH 4 nonthermal plasma reactor. Furthermore, the experiment-model comparison shows that CNMC models can be implemented which accurately model NC size distribution evolution in a spatial afterglow. Simultaneously, results show that improved collision models, energetic species diffusion models, and electron desorption models will be necessary to accurately depict NC dynamics in spatial afterglows.

42 ENGINEERING↗
DOE OSTI2025

Co‐Doping Approach for Enhanced Electron Extraction to TiO 2 for Stable Inorganic Perovskite Solar Cells

Inorganic perovskite CsPbI 3 solar cells hold great potential for improving the operational stability of perovskite photovoltaics. However, electron extraction is limited by the low conductivity of TiO 2 , representing a bottleneck for achieving stable performance. In this study, a co‐doping strategy for TiO 2 using Nb(V) and Sn(IV), which reduces the material's work function by 80 meV compared to Nb(V) mono‐doped TiO 2 , is introduced. To gain fundamental understanding of the processes at the interfaces between the perovskite and charge‐selective layer, transient surface photovoltage measurements are applied, revealing the beneficial effect of the energetic and structural modification on electron extraction across the CsPbI 3 /TiO 2 interface. Using 2D drift‐diffusion simulations, it is found that co‐doping reduces the interface hole recombination velocity by two orders of magnitude, increasing the concentration of extracted electrons by 20%. When integrated into n–i–p solar cells, co‐doped TiO 2 enhances the projected T S80 lifetimes under continuous AM1.5G illumination by a factor of 25 compared to mono‐doped TiO 2 . This study provides fundamental insights into interfacial charge extraction and its correlation with operational stability of perovskite solar cells, offering potential applications for other charge‐selective contacts.

14 SOLAR ENERGY↗
DOE OSTI2020

Simultaneous Observations of Localized and Global Drift Resonance

In this study, we present Van Allen Probe observations showing that seed (hundreds of keV) and core ( ≳ 1 MeV) electrons can resonate with ultra-low-frequency (ULF) wave modes with distinctive m values simultaneously. An unusual electron energy spectrogram with double-banded resonant structure was recorded by energetic particle, composition, and thermal plasma (ECT)-magnetic electron ion spectrometer (MagEIS) and, meanwhile, boomerang stripes in pitch angle spectrogram appeared at the lower energy band. A localized drift resonance with m = 10 wave component was responsible for the resonant band peaked at ~200 keV while a global drift resonance with m = 3 component gave rise to the upper band resonance peaked at ~1 MeV. Time-Of-Flight on boomerang stripes suggested that the localized drift resonance with ~200 keV electrons was confined within the plasmaspheric plume. Electron flux modulations were reproduced by numerical simulations in good consistency with the observations, supporting the scenario that localized and global drift resonance could coexist in the outer belt electron dynamics simultaneously.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Activation of CO 2 by Actinide Cations (Th + , U + , Pu + , and Am + ) as Studied by Guided Ion Beam and Triple Quadrupole Mass Spectrometry

Reactions of CO 2 with Th+ have been studied using guided ion beam tandem mass spectrometry (GIBMS) and with An + (An + = Th + , U + , Pu + , and Am + ) using triple quadrupole inductively coupled plasma mass spectrometry (QQQ-ICP-MS). Additionally, the reactions ThO + + CO and ThO + + CO 2 were examined using GIBMS. Modeling the kinetic energy dependent GIBMS data allowed determination of bond dissociation energies (BDEs) for D o (Th + -O) and D o (OTh + -O) that are in reasonable agreement with previous GIBMS measurements. The QQQ-ICP-MS reactions were studied at higher pressures where multiple collisions between An + and the neutral CO 2 occur. As a consequence, both AnO + and AnO 2 + products were observed for all An + except Am + , where only AmO + was observed. Here, the relative abundances of the observed monoxides compared to the dioxides are consistent with previous reports of the AnO n + (n = 1, 2) BDEs. Comparison of the periodic trends of the group 4 transition metal, lanthanide (Ln), and actinide atomic cations in reactions with CO 2 (a formally spin-forbidden reaction for most M + ground states), and O 2 (a spin unrestricted reaction) indicate that spin conservation plays a minor role, if any, for the heavier An + metals. Further correlation of Ln + and An + + CO 2 reaction efficiencies with the promotion energy (E p ) to the first electronic state with two valence d-electrons (E p (5d 2 ) for Ln + and E p (6d 2 ) for An + ) indicates that the primary limitation in the activation of CO 2 is the energetic cost to promote from the electronic ground state of the atomic metal ion to a reactive state.

bond activation↗
DOE OSTI2023

Search for supersymmetry in final states with missing transverse momentum and three or more b-jets in 139 fb$^{-1}$ of proton–proton collisions at $\sqrt{s} = 13$ TeV with the ATLAS detector

A search for supersymmetry involving the pair production of gluinos decaying via off-shell third-generation squarks into the lightest neutralino ($\tilde {χ}_{1}^{0}$) is reported. It exploits LHC proton–proton collision data at a centre-of mass energy $\sqrt{s} = 13$ TeV with an integrated luminosity of 139 fb -1 collected with the ATLAS detector from 2015 to 2018. The search uses events containing large missing transverse momentum, up to one electron or muon, and several energetic jets, at least three of which must be identified as containing b-hadrons. Both a simple kinematic event selection and an event selection based upon a deep neural network are used. No significant excess above the predicted background is found. In simplified models involving the pair production of gluinos that decay via off-shell top (bottom) squarks, gluino masses less than 2.44 TeV (2.35 TeV) are excluded at 95% CL for a massless $\tilde {χ}_{1}^{0}$. Limits are also set on the gluino mass in models with variable branching ratios for gluino decays to $b$$\overline{b}$$\tilde {χ}_{1}^{0}$, $t$$\overline{t}$$\tilde {χ}_{1}^{0}$ and $t$$\overline{b}$$\tilde {χ}_{1}^{-}$ / $t$$\overline{b}$$\tilde {χ}_{1}^{+}$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Orbit tomography of energetic particle distribution functions

Both fast ions and runaway electrons are described by distribution functions, the understanding of which are of critical importance for the success of future fusion devices such as ITER. Typically, energetic particle diagnostics are only sensitive to a limited subsection of the energetic particle phase-space which is often insufficient for model validation. However, previous publications show that multiple measurements of a single spatially localized volume can be used to reconstruct a distribution function of the energetic particle velocity-space by using the diagnostics' velocity-space weight functions, i.e. velocity-space Tomography. In this work we use the recently formulated orbit weight functions to remove the restriction of spatially localized measurements and present orbit tomography, which is used to reconstruct the 3D phase-space distribution of all energetic particle orbits in the plasma. Through a transformation of the orbit distribution, the full energetic particle distribution function can be determined in the standard {energy, pitch, r, z}-space. We benchmark the technique by reconstructing the fast-ion distribution function of an MHD-quiescent DIII-D discharge using synthetic and experimental FIDA measurements. We also use the method to study the redistribution of fast ions during a sawtooth crash at ASDEX upgrade using FIDA measurements. Lastly, a comparison between the orbit tomography and velocity-space tomography is shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Electronic structure of Li 1,2,3 +,0,– and nature of the bonding in Li 2,3 +,0,–

Abstract The current study of the small lithium molecules Li 2 +,0,− and Li 3 +,0,− focuses on the nature of the bonding in these molecules as well as their structures and energetics (bond energies, ionization energies, and electron affinities). Valence CASSCF (2s,2p) calculations incorporate nondynamical electron correlation in the calculations, while the corresponding multireference configuration interaction and coupled cluster calculations incorporate dynamical electron correlation. Treatment of nondynamical correlation is critical for properly describing the Li 2,3 +,0,− molecules as well as the Li − anion with dynamical correlation, in general, only fine‐tuning the predictions. All lithium molecules and ions are bound, with the Li 3 + and Li 2 + ions being the most strongly bound, followed by Li 3 − , Li 2 , Li 2 − and Li 3 . The minimum energy structures of Li 3 +,0,− are, respectively, an equilateral triangle, an isosceles triangle, and a linear structure. The results of SCGVB calculations are analyzed to obtain insights into the nature of the bonding in these molecules. An important finding of this work is that interstitial orbitals, a concept first put forward by McAdon and Goddard in 1985, play an essential role in the bonding of all lithium molecules considered here except for Li 2 . The interstitial orbitals found in the Li 3 +,0 molecules likely give rise to the non‐nuclear attractors/maxima observed in these molecules.

Chemistry↗
DOE OSTI2025

Experimental evidence of disordered crystalline premixing in sputter-deposited Ni(V)/Al multilayers

The sputter deposition of alternating layers of Ni(V) and Al forms a reactive multilayer known to undergo self-propagating formation reactions when ignited. The sequential deposition process leads to nanometer-scale premixing of reactants at each included interface, which ultimately affects multilayer exothermicity. This work performs the direct measurement of a disordered face-centered cubic (FCC) solid solution premixed phase at the interfaces of Ni(V)/Al multilayers via scanning transmission electron microscopy. The crystallinity of the observed phase differs from previously reported a priori predictions of an amorphous interlayer. The disordered FCC phase retains its symmetry after annealing for 16 h at 135 ± 5 °C, but the lattice parameter shifts consistently with an Al-rich composition. The existence of a crystalline premix in Ni(V)/Al is attributed to the electronic contribution to the entropy of crystallization. The importance of electronic entropy to the phase formation of energetic materials motivates its inclusion when constructing digital twins for atomistic kinetics and ignition sensitivity.

Crystal structure↗
DOE OSTI2020

Surface Ligands for Methylammonium Lead Iodide Films: Surface Coverage, Energetics, and Photovoltaic Performance

Surface ligand treatment provides a promising approach for passivating defect states, improving material and device stability, manipulating interfacial energetics, and improving the performance of perovskite solar cells (PSCs). To facilitate targeted selection and design of surface ligands for PSCs, it is necessary to establish relationships between ligand structure and perovskite surface properties. In this work, surface ligands with different binding groups are investigated to determine their extent of surface coverage, whether they form a surface monolayer or penetrate the perovskite, how they influence material energetics and photoluminescence, and how this combination of factors affects PSC performance. Ultraviolet and inverse photoelectron spectroscopy measurements show that surface ligands can significantly shift the ionization energy and electron affinity. Lastly, these changes in surface energetics substantially impact PSC performance, with the performance decreasing for ligands that create less favorable energy landscapes for electron transfer from MAPbI 3 to the electron transport layer, C 60 .

14 SOLAR ENERGY↗
DOE OSTI2022

Approximate bounds and temperature dependence of adiabatic connection integrands for the uniform electron gas

Thermal density functional theory is commonly used in simulations of warm dense matter, a highly energetic phase characterized by substantial thermal effects and by correlated electrons demanding quantum mechanical treatment. Methods that account for temperature dependence, such as Mermin–Kohn–Sham finite-temperature density functional theory and free energy density functional theory, are now employed with more regularity and available in many standard code packages. However, approximations from zero-temperature density functional theory are still often used in temperature-dependent simulations using thermally weighted electronic densities as an input to exchange–correlation functional approximations, a practice known to miss temperature-dependent effects in the exchange–correlation free energy of these systems. Here, in this work, the temperature-dependent adiabatic connection is demonstrated and analyzed using a well-known parameterization of the uniform electron gas free energy. Useful tools based on this formalism for analyzing and constraining approximations of the exchange–correlation at zero temperature are leveraged for the finite-temperature case. Inspired by the Lieb–Oxford inequality, which provides a lower bound for the ground-state exchange–correlation energy, bounds for the exchange–correlation at finite temperatures are approximated for various degrees of electronic correlation.

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

KamLAND’s search for correlated low-energy electron antineutrinos with astrophysical neutrinos from IceCube

In this work, we report the results of a search for MeV-scale astrophysical neutrinos in KamLAND presented as an excess in the number of coincident neutrino interactions associated with the publicly available high-energy neutrino datasets from the IceCube Neutrino Observatory. We find no statistically significant excess in the number of observed low-energy electron antineutrinos in KamLAND, given a coincidence time window of ±500 s, ±1,000 s, ±3,600 s, and ±10,000 s around each of the IceCube neutrinos. We use this observation to present limits from 1.8 MeV to 100 MeV on the electron antineutrino fluence, assuming a mono-energetic flux. We then compare the results to several astrophysical measurements performed by IceCube and place a limit at the 90% confidence level on the electron antineutrino isotropic thermal luminosity from the TXS 0506+056 blazar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Event generator for jet tomography in electron-ion collisions

We develop the first event generator, the electron-heavy-ion-jet-interaction-generator (eHIJING), for the jet tomography study of electron-ion collisions. In this generator, energetic jet partons produced from the initial hard scattering undergo multiple collisions with the nuclear target. The collision rate is proportional to the transverse-momentum-dependent (TMD) gluon density in the nucleus, which is given by a simple model inspired by the physics of gluon saturation. Medium-modified QCD splitting functions within the higher-twist (HT) and generalized higher-twist (GHT) frameworks are utilized to simulate parton showering in the nuclear medium that takes into account the non-Abelian Landau-Pomeranchuck-Midgal interference effect. Employing eHIJING, we revisit hadron production in semi-inclusive deep inelastic scattering (SIDIS) as measured by EMC, HERMES, and recent CLAS experiments. eHIJING with both GT and GHT frameworks gives reasonably good descriptions of these experimental data. Predictions for experiments at the future electron-ion colliders are also provided. It is demonstrated that future measurements of the transverse momentum broadening of single hadron spectra can be used to map out the two-dimensional kinematic (Q 2 , x B ) dependence of the jet transport coefficient $\hat{q}$ in cold nuclear matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Refined interpretation of electron temperature response to neutral beam injection at DIII-D

Accurate particle and power deposition profiles of neutral beam injection (NBI) are essential to transport studies, and that information is usually acquired through Monte Carlo simulations with a given collisional model. The deposition process of the energetic beam particles leads to the informative electron temperature (T e ) evolution trajectory, which can be captured by electron cyclotron emission (ECE) system due to its good spatial and temporal resolution. Previously, some work has been done to interpret the T e responses to the pulsed NBI as a linear heating source with Fourier-based techniques, although that approach fell short when the fast ion slowing-down time becomes significant (~100 ms). It has been observed in DIII-D that the modulated NBI pulses (10–50 Hz) reduce local core T e values ~0.1 keV through cold electron dilution in high-T e (>2 keV) plasmas alongside accumulative heating. Here, a novel approach to interpret the T e response to NBI was developed by linearizing and modeling the detailed T e evolution trajectory using coherently averaged ECE data based on the different time scales of the terms in the local power and particle balance equations. The technique does not require absolute calibrations of ECE and is independent of collisional models. The resulting beam deposition profiles show good consistency and reasonable agreement with Monte Carlo calculations based on the atomic data from the Atomic Data and Analysis Structure (ADAS). Local electron density response measured by Thomson scattering (TS) also suggests the same features when the beam pulse is large enough for that diagnostic to resolve. The remaining discrepancies are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Polaritons and excitons: Hamiltonian design for enhanced coherence

The primary questions motivating this report are: Are there ways to increase coherence and delocalization of excitation among many molecules at moderate electronic coupling strength? Coherent delocalization of excitation in disordered molecular systems is studied using numerical calculations. The results are relevant to molecular excitons, polaritons, and make connections to classical phase oscillator synchronization. In particular, it is hypothesized that it is not only the magnitude of electronic coupling relative to the standard deviation of energetic disorder that decides the limits of coherence, but that the structure of the Hamiltonian—connections between sites (or molecules) made by electronic coupling—is a significant design parameter. Inspired by synchronization phenomena in analogous systems of phase oscillators, some properties of graphs that define the structure of different Hamiltonian matrices are explored. The report focuses on eigenvalues and ensemble density matrices of various structured, random matrices. Some reasons for the special delocalization properties and robustness of polaritons in the single-excitation subspace (the star graph) are discussed. The key result of this report is that, for some classes of Hamiltonian matrix structure, coherent delocalization is not easily defeated by energy disorder, even when the electronic coupling is small compared to disorder.

Science & Technology - Other Topics↗
DOE OSTI2020

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Implicit solvent models are a computationally efficient method of representing solid/liquid interfaces prevalent in electrocatalysis, energy storage, and materials science. However, electronic structure changes induced at the metallic surface by the dielectric continuum are not fully understood. To address this, we perform DFT calculations for the Pt(111)/water interface, in order to compare Poisson–Boltzmann continuum solvation methods with ab initio molecular dynamics (AIMD) simulations of explicit solvent. We show that the implicit solvent cavity can be parametrized in terms of the electric dipole moment change at the equilibrated explicit Pt/water interface to obtain the potential of zero charge (PZC). We also compare the accuracy of aqueous enthalpies of adsorption of phenol on Pt(111) using geometry and charge density based dielectric cavitation methods. The ability to parametrize the cavity according to individual atoms, as afforded in the geometry based approach, is key to obtaining accurate enthalpy changes of adsorption under aqueous conditions. Additionally, we show that the electronic structure changes induced by explicit solvent and our proposed implicit solvent parametrization scheme yield comparable density difference profiles and d-band projected density of states. We therefore demonstrate the capability of implicit solvent approaches to capture both the energetics of adsorption processes and the main electronic effects of aqueous solvent on the metallic surface. Therefore, this work provides a scheme for computationally efficient simulations of interfacial processes for applications in areas such as heterogeneous catalysis and electrochemistry.

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

Analysis of the ECH effect on EPM/AE stability in Heliotron J plasma using a Landau closure model

The aim of the present study is to analyze the effect of the electron cyclotron heating (ECH) on the linear stability of Alfvén eigenmodes (AEs) and energetic particle modes (EPMs) triggered by energetic ions in Heliotron J plasma. The analysis is performed using the FAR3d code that solves a reduced MHD model to describe the thermal plasma coupled with a gyrofluid model for the energetic particle (EP) species. The simulations reproduce the AE/EPM stability trends observed in the experiments as the electron temperature (T e ) increases, modifying the thermal plasma β, EP β and EP slowing-down time. Particularly, the $n/m = 1/2$ EPM and $2/4$ Global AE are stabilized in the low-bumpiness (LB) configuration due to an enhancement of the continuum, finite Larmor radius and e-i Landau damping effects as the thermal β increases. On the other hand, a larger ECH injection power cannot stabilize the AE/EPM in medium-bumpiness and high-bumpiness (HB) configurations because the damping effects are weaker compared to the LB case, unable to balance the further destabilization induced by an enhanced EP resonance as the EP slowing-down time and EP β increases with T e .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Neural network model of neutral beam injection in the EAST tokamak to enable fast transport simulations

The neutral beam injection (NBI) system in EAST produces energetic neutral particles, which collide with electrons and ions in tokamak plasmas and heat the plasmas through Coulomb collisions. Moreover, it drives a non-inductive source of current, due to the charge-exchange collision between neutral particles and ions, and injects toroidal torque, which generates a toroidal rotation of the plasma. The effect caused by the NBI system, such as plasma heating, current drive, total neutron rate, momentum transfer, and shine-through, are modeled by a comprehensive module called NUBEAM. However, NUBEAM is computationally intensive since it relies on Monte Carlo methods. In this work, a neural network model has been developed as a surrogate model for NUBEAM in EAST. The database for neural-network model training, validation and testing is generated by running TRANSP for experimental discharges from recent EAST campaigns (after the latest NBI upgrade) while using the NUBEAM module. Simulation results illustrate that the trained neural network has the capability of replicating the predictions made by NUBEAM while demanding a significantly shorter execution time. Finally, these results indicate that surrogate models like the one proposed in this work could enable fast transport simulations for EAST after integrating them into a control-oriented predictive code such as COTSIM.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗