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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Plasma contactor research, 1990

Emissive and Langmuir probes were used to measure plasma potential profiles, plasma densities, electron energy distributions, and plasma noise levels near a hollow cathode-based plasma contactor emitting electrons. The effects of electron emission current (100 to 1500 mA) and contactor flowrate (2 to 10 sccm (Xenon)) on these data are examined. Retarding potential analyzer (RPA) measurements showing that high energy ions generally stream from a contactor along with the electrons being emitted are also presented, and a mechanism by which this occurs is postulated. This mechanism, which involves a high rate of ionization induced between electrons and atoms flowing together from the hollow cathode orifice, results in a region of high positive space charge and high positive potential. Langmuir and RPA probe data suggests that both electrons and ions expand spherically from this potential hill region. In addition to experimental observations, a simple one-dimensional model which describes the electron emission process and predicts the phenomena just mentioned is presented and is shown to agree qualitatively with these observations. Experimental results of the first stage of bilateral cooperation with the Italian Institute of Interplanetary Space Physics (IFSI CNR) are presented. Sharp, well-defined double layers were observed downstream of a contactor collecting electrons from an ambient plasma created in the IFSI Facility. The voltage drop across these double layers was observed to increase with the current drawn from the ambient plasma. This observation, which was not as clear in previous IFSI tests conducted at higher neutral pressures, is in agreement with previous experimental observations made at both Colorado State University and NASA Lewis Research Center. Greater double layer voltage drops, multiple double layers, and higher noise levels in the region near the double layers were also observed when a magnetic field was imposed and oriented perpendicular to the line joining the contactor and simulator.

Williams, John D.↗
DOE OSTI2025

Superradiant Neutrino Lasers from Radioactive Condensates

Superradiance emerges from collective spontaneous emission in optically pumped gases, and is characterized by photon emission enhancements of up to $\frac{1}{4}$⁢𝑁 2 in an 𝑁 atom system. The gain mechanism derives from correlations developed within the decay medium rather than from stimulated emission as in lasing, so an analog of this process should be possible for fermionic final states. We introduce here the concept of superradiant neutrino emission from a radioactive Bose Einstein condensate, which can form the basis for a superradiant neutrino laser. A plausible experimental realization based on a condensate of electron-capture isotope 83 Rb could exhibit effective radioactive decay rates accelerated from 86.2 days to minutes in viably sized rubidium condensates of 10 6 atoms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Control of plasmons in doped topological insulators via basis atoms

Collective excitations in topologically nontrivial systems have attracted considerable attention in recent years. Here we study plasmons in the Su-Schrieffer-Heeger model whose low-energy electronic band is only partially filled, such that the system is metallic. Using the random phase approximation, we calculate the intra- and interband polarization functions and determine the bulk plasmonic dispersion from the dielectric function. In this work, we find that the sublattice basis states strongly affect the polarization functions and therefore control the system’s plasmonic excitations. By varying the real-space separation of these local orbitals, one can thus selectively enhance or suppress the plasmonic energies via a tunable trade-off between intraband and interband screening processes. Specifically, this mechanism can be used to stabilize undamped high energy plasmons that have already been reported in related models. We propose scenarios on how to control and observe these effects in experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2016

Scattering and Diffraction of Electromagnetic Radiation: An Effective Probe to Material Structure

Scattered electromagnetic waves from material bodies of different forms contain, in an intricate way, precise information on the intrinsic, geometrical and physical properties of the objects. Scattering theories, ever deepening, aim to provide dependable interpretation and prediction to the complicated interaction of electromagnetic radiation with matter. There are well-established multiple-scattering formulations based on classical electromagnetic theories. An example is the Generalized Multi-particle Mie-solution (GMM), which has recently been extended to a special version ̶ the GMM-PA approach, applicable to finite periodic arrays consisting of a huge number (e.g., >>106) of identical scattering centers [1]. The framework of the GMM-PA is nearly complete. When the size of the constituent unit scatterers becomes considerably small in comparison with incident wavelength, an appropriate array of such small element volumes may well be a satisfactory representation of a material entity having an arbitrary structure. X-ray diffraction is a powerful characterization tool used in a variety of scientific and technical fields, including material science. A diffraction pattern is nothing more than the spatial distribution of scattered intensity, determined by the distribution of scattering matter by way of its Fourier transform [1]. Since all linear dimensions entered into Maxwell's equations are normalized by wavelength, an analogy exists between optical and X-ray diffraction patterns. A large set of optical diffraction patterns experimentally obtained can be found in the literature [e.g., 2,3]. Theoretical results from the GMM-PA have been scrutinized using a large collection of publically accessible, experimentally obtained Fraunhofer diffraction patterns. As far as characteristic structures of the patterns are concerned, theoretical and experimental results are in uniform agreement; no exception has been found so far. Closely connected with the spatial distribution of scattered intensities are cross sections, such as for extinction, scattering, absorption, and radiation pressure, as a critical type of key quantity addressed in most theoretical and experimental studies of radiative scattering. Cross sections predicted from different scattering theories are supposed to be in general agreement. For objects of irregular shape, the GMM-PA solutions can be compared with the highly flexible Discrete Dipole Approximation (DDA) [4,5] when dividing a target to no more than ~106 unit cells. Also, there are different ways to calculate the cross sections in the GMM-PA, providing an additional means to examine the accuracy of the numerical solutions and to unveil potential issues concerning the theoretical formulations and numerical aspects. To solve multiple scattering by an assembly of material volumes through classical theories such as the GMM-PA, the radiative properties of the component scatterers, the complex refractive index in particular, must be provided as input parameters. When using a PA to characterize a material body, this involves the use of an adequate theoretical tool, an effective medium theory, to connect Maxwell's phenomenogical theory with the atomistic theory of matter. In the atomic theory, one regards matter as composed of interacting particles (atoms and molecules) embedded in the vacuum [6]. However, the radiative properties of atomic-scaled particles are known to be substantially different from bulk materials. Intensive research efforts in the fields of cluster science and nanoscience attempt to bridge the gap between bulk and atom and to understand the transition from classical to quantum physics. The GMM-PA calculations, which place virtually no restriction on the component-particle size, might help to gain certain insight into the transition.

Xu, Yu-Lin↗
DOE OSTI2022

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to learn collective variables with a multitask neural network, where a common upstream part reduces the high dimensionality of atomic configurations to a low dimensional latent space and separate downstream parts map the latent space to predictions of basin class labels and potential energies. Here, the resulting latent space is shown to be an effective low-dimensional representation, capturing the reaction progress and guiding effective umbrella sampling to obtain accurate free energy landscapes. This approach is successfully applied to model systems including a 5D Müller Brown model, a 5D three-well model, the alanine dipeptide in vacuum, and an Au(110) surface reconstruction unit reaction. It enables automated dimensionality reduction for energy controlled reactions in complex systems, offers a unified and data-efficient framework that can be trained with limited data, and outperforms single-task learning approaches, including autoencoders.

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

In situ monitoring of the stopped muon flux at Mu2e

The specific object of Mu2e search is the neutrino-less coherent $\mu^-\rightarrow e^-$ conversion in the field of an aluminum nucleus and the signal is a monoenergetic electron of energy $ \approx 104.97$ MeV. This process is forbidden in the Standard Model but allowed in many of its extensions: with minimal changes to include neutrino masses and oscillation, the Branching Ratio of this process, or the similarly interesting $\mu\rightarrow e \gamma$ decay, is expected to be of the order of $\mathcal{O}(10^{-54})$. Values like these are below any currently achievable experimental sensitivity, and the observation of a signal would be unambiguous evidence of New Physics. The upper limit on the muon conversion was set by SINDRUM II at $7\times10^{-13}$ (90\% C.L.) and the goal of the Mu2e collaboration is an improvement of 4 order of magnitudes.\\ The Mu2e experiment can be conceptually divided into three stages: interaction of the primary proton pulse with the tungsten target a nd production of $\pi$ and $\mu$; collection and transport of the produced particles down to the aluminum stopping target; interaction with the stopping target and measurement of the output particles. The measurement of the stopped muon flux is of cardinal importance for the normalization of the Mu2e results. The baseline design includes two detectors developed to measure this flux, counting $\gamma$ emitted by the muonic atoms: HPGe and LaBr$_3$(Ce). The studies performed by the Mu2e Collaboration show that these two systems can be reliably used to determine the overall normalization.\\ The number of stopped muons is proportional to the number of protons on target, which itself depends on the extraction system for the proton beam. The Mu2e beam delivery system will use a resonant extraction to create the proton pulses and this method is characterized by intensity fluctuations on the time scale of milliseconds. These fluctuations, aside from the proportional fluctuation of t he number of muons, have a non-trivial impact on the overall! performance of the apparatus. For example, higher intensity proton bunches translate into higher veto rates by the Cosmic Rays Veto system, which is triggered by secondary particles generated by the proton interaction. Another example is the effect of the instantaneous luminosity on the reconstruction efficiency: higher intensity translates into higher detector occupancy, which in turn reduces the reconstruction efficiency.\\ The two cited detectors encounter limitations when trying to monitor the flux at the millisecond timescales: HPGe is by construction a slow detector while the rate of emission of the $\gamma (1809\textrm{ keV})$ the LaBr$_3$(Ce) will measure is too low. As of today, no system allows to monitor these fluctuations and the goal of this Thesis is to try filling this gap. The method we developed to monitor the fluctuations of the stopped muon flux, and by extension, the fluctuation in the proton pulses intensity is based on counting the number of muons capt ured in the stopping target by counting the number of protons produced in the process of the nuclear muon capture. This is one of the possible processes a stopped muon can undergo and it can lead to the ejection of charged particles.\\ The reconstruction algorithms were developed by the Mu2e collaboration with the explicit (and sometimes implicit) aim to reconstruct tracks of electrons in an energy range of a conversion electron. The protons we are interested in behave quite differently from these electrons and the cardinal task of this study has been to tailor the reconstruction routines to these particles. This has been done by analyzing simulated events consisting of a single proton to optimize the procedure and understand the features of these tracks. A major difference with respect to the electrons is the non-relativistic nature of $100\div300$ MeV$/c$ protons: accounting for the low velocity is both a challenge and a unique signature of the tracks.\\ The use of a pulse d beam and the need to allow produced $\pi$ to decay and $\m! u$ to int! eract in the stopping target forces the definition of a Mu2e \textit{event}: an event is comprised by everything which happens in a $1.7\ \mu$s window between the incidence two consecutive proton pulses. This means that the reconstruction will be performed in an environment crowded by many different particles. The next step of this study has been to estimate the performance of the method in a fully-fledged Mu2e simulated event and to study what kind of selections would improve it.\\ Our results are satisfactory since the number of reconstructed protons is significant (few per event), and show that a monitor on the timescale of milliseconds is indeed possible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Roadmap for Photonics with 2D Materials

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom. The rapid expansion of photonics with 2D materials as a dynamic research arena is yielding breakthroughs, which this Roadmap summarizes while identifying challenges and opportunities for future goals and how to meet them through a wide collection of topical sections prepared by leading practitioners.

2D materials↗
DOE OSTI2021

A multi-technique approach to understanding delithiation damage in LiCoO2 thin films

Abstract We report on the delithiation of LiCoO 2 thin films using oxalic acid (C 2 H 2 O 4 ) with the goal of understanding the structural degradation of an insertion oxide associated with Li chemical extraction. Using a multi-technique approach that includes synchrotron radiation X-ray diffraction, scanning electron microscopy, micro Raman spectroscopy, photoelectron spectroscopy and conductive atomic force microscopy we reveal the balance between selective Li extraction and structural damage. We identify three different delithiation regimes, related to surface processes, bulk delithiation and damage generation. We find that only a fraction of the grains is affected by the delithiation process, which may create local inhomogeneities. However, the bulk delithiation regime is effective to delithiate the LCO film. All experimental evidence collected indicates that the delithiation process in this regime mimics the behavior of LCO upon electrochemical delithiation. We discard the formation of Co oxalate during the chemical extraction process. In conclusion, the chemical route to Li extraction provides additional opportunities to investigate delithiation while avoiding the complications associated with electrolyte breakdown and simplifying in-situ measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Parametrically driven nonlinear Dirac equation with arbitrary nonlinearity

Here, the damped and parametrically driven nonlinear Dirac equation with arbitrary nonlinearity parameter $\kappa$ is analyzed, when the external force is periodic in space and given by $\mathcal{f(x) = r}$ cos(Kx), both numerically and in a variational approximation using five collective coordinates (time dependent shape parameters of the wave function). Our variational approximation satisfies exactly the low-order moment equations. Because of competition between the spatial period of the external force λ = 2π/K , and the soliton width $l_s$, which is a function of the nonlinearity $\kappa$ as well as the initial frequency ω 0 of the solitary wave, there is a transition (at fixed ω 0 ) from trapped to unbound behavior of the soliton, which depends on the parameters $\mathcal{r}$ and K of the external force and the nonlinearity parameter $\kappa$. We previously studied this phenomena when $\kappa$ = 1 where we showed that for λ $\gg l_s$ the soliton oscillates in an effective potential, while forλ $\ll l_s$ it moves uniformly as a free particle. In this paper we focus on the $\kappa$ dependence of the transition from oscillatory to particle behavior and explicitly compare the curves of the transition regime found in the collective coordinate approximation as a function of $\mathcal{r}$ and K when $\kappa$ = 1/2,1,2 at fixed value of the frequency ω 0 . Since the solitary wave gets narrower for fixed ω 0 as a function of $\kappa$, we expect and indeed find that the regime where the solitary wave is trapped is extended as we increase $\kappa$.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Optimized geometries for cooperative photon storage in an impurity coupled to a two-dimensional atomic array

The collective modes of two-dimensional ordered atomic arrays can modify the radiative environment of embedded atomic impurities. We analyze the role of the lattice geometry on the impurity's emission linewidth by comparing the effective impurity decay rate obtained for all noncentered Bravais lattices and an additional honeycomb lattice. We demonstrate that the lattice geometry plays a crucial role in determining the effective decay rate for the impurity. In particular, we find that the minimal effective decay rate appears in lattices where the number of the impurity's nearest neighbors is maximal and the number of distinct distances among nearest neighbors is minimal. Here we further show that, in the choice between interstitial and substitutional placement of the impurity, the former always wins by exhibiting a lower decay rate and longer photon storage. For interstitial placements, we determine the optimal impurity position in the lattice plane, which is not necessarily found in the center of the lattice plaquette.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Approaching periodic systems in ensemble density functional theory via finite one-dimensional models

Ensemble density functional theory (EDFT) is a generalization of ground-state DFT, which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model systems, atoms, and molecules, but it is not yet clear how EDFT could be used to calculate band gaps for periodic systems. We extend the application of EDFT toward periodic systems by estimating the thermodynamic limit with increasingly large finite one-dimensional 'particle in a box' systems, which approach the uniform electron gas (UEG). Using ensemble-generalized Hartree and local spin density approximation exchange-correlation functionals, we find that corrections go to zero in the infinite limit, as expected for a metallic system. However, there is a correction to the effective mass, with results comparable to other calculations on 1D, 2D, and 3D UEGs, which indicates promise for non-trivial results from EDFT on periodic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units

Atomic structure prediction and associated property calculations are the bedrock of chemical physics. Since high-fidelity ab initio modeling techniques for computing the structure and properties can be prohibitively expensive, this motivates the development of machine-learning (ML) models that make these predictions more efficiently. Training graph neural networks over large atomistic databases introduces unique computational challenges such as the need to process millions of small graphs with variable size and support communication patterns that are distinct from learning over large graphs such as social networks. We demonstrate a novel hardware-software co-design approach to scale up the training of atomistic graph neural networks (GNN) for structure and property prediction. First, to eliminate redundant computation and memory associated with alternative padding techniques and to improve throughput via minimizing communication, we formulate the effective coalescing of the batches of variable-size atomistic graphs as the bin packing problem and introduce a hardware-agnostic algorithm to pack these batches. In addition, we propose hardware-specific optimizations including a planner and vectorization for the gather-scatter operations targeted for Graphcore’s Intelligence Processing Unit (IPU), as well as model-specific optimizations such as merged communication collectives and optimized softplus. Putting these all together, we demonstrate the effectiveness of the proposed co-design approach by providing an implementation of a well-established atomistic GNN on the Graphcore IPUs. We evaluate the training performance on multiple atomistic graph databases with varying degrees of graph counts, sizes and sparsity. Here, we demonstrate that such a co-design approach can reduce the training time of atomistic GNNs and can improve the performance by up to 1.5× compared to the baseline implementation of the model on the IPUs. Additionally, we compare our IPU implementation with a Nvidia GPU-based implementation and show that our atomistic GNN implementation on the IPUs can run 1.8× faster on average compared to the execution time on the GPUs.

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

Collider probes of real triplet scalar dark matter

We study discovery prospects for a real triplet extension of the Standard Model scalar sector at the Large Hadron Collider (LHC) and a possible future 100 TeV $\mathcal{pp}$ collider. We focus on the scenario in which the neutral triplet scalar is stable and contributes to the dark matter relic density. When produced in $\mathcal{pp}$ collisions, the charged triplet scalar decays to the neutral component plus a soft pion or soft lepton pair, yielding a disappearing charged track in the detector. We recast current 13 TeV LHC searches for disappearing tracks, and find that the LHC presently excludes a real triplet scalar lighter than 248 (275) GeV, for a mass splitting of 172 (160) MeV with $\mathcal{L}$ = 36 fb –1 . The reach can extend to 497 (520) GeV with the collection of 3000 fb –1 . We extrapolate the 13 TeV analysis to a prospective 100 TeV pp collider, and find that a ~ 3 TeV triplet scalar could be discoverable with $\mathcal{L}$ = 30 ab –1 , depending on the degree to which pile up effects are under control. We also investigate the dark matter candidate in our model and corresponding present and prospective constraints from dark matter direct detection. We find that currently XENON1T can exclude a real triplet dark matter lighter than ~ 3 TeV for a Higgs portal coupling of order one or larger, and the future XENON20T will cover almost the entire dark matter viable parameter space except for vanishingly small portal coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Using data-science approaches to unravel insights for enhanced transport of lithium ions in single-ion conducting polymer electrolyte

Solid polymer electrolytes have yet to achieve the an ionic conductivity > 1 mS/cm at room temperature for realistic applications. This target implies the need to reduce the effective energy barriers of ion transport in polymer electrolytes to around 20 kJ/mol. In this work, we combine information extracted from existing experimental results with theoretical calculations to provide insights into ion transport in single-ion conductors (SICs) with a focus on lithium ion SICs. Through the analysis of temperature-dependent ionic conductivity data obtained from the literature, we evaluate different methods of extracting energy barriers for lithium transport. The traditional Arrhenius fit to the temperature-dependent ionic conductivity data indicates that the Meyer-Neldel rule holds for SICs. However, the values of the fitting parameters remain unphysical. Our modified approach based on recent work (Macromolecules, 56, 15, 6051(2023)), which incorporates a fixed pre-exponential factor, reveals that the energy barriers exhibit temperature dependence over a wide range of temperatures. Using this approach, we identify a series of anions leading to the energy barriers less than 30 kJ/mol, which include trifluoromethane sulfonimide (TFSI), fluoromethane sulfonimide (FSI), and boron-based organic anions. In our efforts to design the next generation of anions, which can exhibit the energy barriers less than 20 kJ/mol, we focused on boron-containing SICs, and performed density functional theory (DFT) based calculations to connect the chemical structures via the binding energy of cation (lithium)-anion pairs with the experimentally derived effective energy barriers for ion transport. Not only have we identified a correlation between the binding energy and the energy barriers, but we also propose a strategy to design new boron-based anions by using the correlation. This combined approach involving experiments and theoretical calculations is capable of facilitating the identification of promising new anions, which can exhibit ionic conductivity $> 1$ mS/cm near room temperature, thereby expediting the development of novel superionic single-ion conducting polymer electrolytes. The published datasets include all the temperature-dependent ionic conductivity collected from the literature with literature DOIs, DFT calculated binding energies, and python scripts to analyze data, construct statistical models, and generate plots.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Microscopic-macroscopic level densities for low excitation energies

Level density ρ(E,Q) is derived within the micro-macroscopic approximation (MMA) for a system of strongly interacting Fermi particles with the energy E and additional integrals of motion Q , in line with several topics of the universal and fruitful activity of A. S. Davydov. Within the extended Thomas Fermi and semiclassical periodic orbit theory beyond the Fermi-gas saddle-point method, we obtain ρ ∝ I ν (S)/S ν , where I ν (S) is the modified Bessel function of the entropy S . For small shell-structure contribution, one finds ν = κ/2 + 1, where κ is the number of additional integrals of motion. This integer number is a dimension of Q, Q = { N, Z , …} for the case of two-component atomic nuclei, where N and Z are the numbers of neutrons and protons, respectively. For much larger shell structure contributions, one obtains ν = κ /2 + 2. The MMA level density ρ reaches the well-known Fermi gas asymptote for large excitation energies and the finite micro-canonical combinatoric limit for low excitation energies. Further, the additional integrals of motion can also be the projection of the angular momentum of a nuclear system for nuclear rotations of deformed nuclei, number of excitons for collective dynamics, and so on. Fitting the MMA total level density ρ( E , Q) for a set of the integrals of motion Q = { N, Z }, to experimental data on a long nuclear isotope chain for low excitation energies, one obtains the results for the inverse level-density parameter K , which differs significantly from those of neutron resonances due to shell, isotopic asymmetry, and pairing effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Dataset for manuscript "Rotational Memory Function of SPC/E water"

Memory effect are essential for dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function entering the memory equation. Memory functions of dipole rotations for polar liquids have never been calculated. We present here calculations of memory functions and single-dipole rotations and of the overall system dipole moment for SPC/E water measured by dielectric spectroscopy. The memory functions for single-particle and collective dynamics turn out to be nearly identical. This result validates theories of dielectric spectroscopy in terms of single-particle time correlation function and the connection between the collective and single-particle relaxation times in terms of the Kirkwood factor. The dataset includes single particle and system dipole moments, including their time-dependence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Evidence of a $J/ψΛ$ structure and observaton of excited $Ξ_{b}^{-}$ → $J/ψΛΚ^{-}$ decay

First evidence of a structure in the $J/ψΛ$ invariant mass distribution is obtained from an amplitude analysis of $Ξ_{b}^{-}$ → $J/ψΛΚ^{-}$ decays. The observed structure is consistent with being due to a charmonium pentaquark with strangeness with a significance of 3.1σ including systematic uncertainties and look elsewhere effect. Its mass and width are determined to be 4458.8 ± $2.9_{-1.1}^{+4.7}$ MeV and 17.3 ± $6.5_{-5.7}^{+8.0}$ MeV respectively, where the quoted uncertainties are statistical and systematic. The structure is also consistent with being due to two resonances. In addition, the narrow excited $Ξ^{-}$ states, $Ξ(1690)^{-}$ and $Ξ(1820)^{-}$, are seen for the first time in a $Ξ_{b}^{-}$ decay, and their masses and widths are measured with improved precision. The analysis is performed using $pp$ collision data corresponding to a total integrated luminosity of 9 fb -1 , collected with the LHCb experiment at centre-of-mass energies of 7, 8 and 13 TeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Liquid state theory of the structure of model polymerized ionic liquids

We employ polymer integral equation theory to study a simplified model of semiflexible polymerized ionic liquids (PolyILs) that interact via hard core repulsions and short range screened Coulomb interactions. The multi-scale structure in real and Fourier space of PolyILs (ions chosen to mimic Li, Na, K, Br, PF 6 , and TFSI) are determined as a function of melt density, Coulomb interaction strength, and ion size. Comparisons with a homopolymer melt, a neutral polymer–solvent-like athermal mixture, and an atomic ionic liquid are carried out to elucidate the distinct manner that ions mediate changes of polymer packing, the role of excluded volume effects, and the influence of chain connectivity, respectively. The effect of Coulomb strength depends in a rich manner on ion size and density, reflecting the interplay of steric packing, ion adsorption, and charge layering. Ion-mediated bridging of monomers is found, which intensifies for larger ions. Intermediate range charge layering correlations are characterized by a many-body screening length that grows with PolyIL density, cooling, and Coulomb strength, in disagreement with Debye–Hückel theory, but in accord with experiments. Qualitative differences in the collective structure, including an ion-size-dependent bifurcation of the polymer structure factor peak and pair correlation function, are predicted. The monomer cage order parameter increases significantly, but its collective ion counterpart decreases, as ions become smaller. Such behaviors allow one to categorize PolyILs into two broad classes of small and large ions. Furthermore, dynamical implications of the predicted structural results are qualitatively discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗