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DOE OSTI2021

Probing High-Pressure Structural Evolution in Polyurea with In Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations

Polyurea, an elastomer with a phase-segregated microstructure, has been proven as an effective coating in defense applications. To gain a more complete understanding of the high-pressure atomic-level morphology of these phases and to validate molecular dynamics (MD) simulations, multi-angle energy-dispersive X-ray diffraction experiments were performed in situ up to pressures of ~6 GPa at room temperature. Structure factors were obtained and compared to MD simulations with an average error of less than 5% between major peak positions. The first sharp diffraction peak shifted from 4.56 Å to lower d-spacing with pressure, indicating compression between hard segments. This was further supported by the behavior of a peak at ~3.86 Å from the pair distribution function (PDF), suspected to represent π-stacking and separation between soft segments. Compression within the hard segments themselves is minimal as low-r peaks in the PDF are not greatly affected by pressure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations

The dehydration of aqueous calcium and magnesium cations is the most fundamental process controlling their reactivity in chemical and biological phenomena, such as the formation of ionic solids or passing through ion channels. It holds particular relevance in light of recent advancements in the development of carbon capture techniques that rely on mineralization for long-term carbon storage. Specifically, dehydration of Ca 2+ and Mg 2+ is a key step in proposed carbon capture processes aiming to exploit the relatively high concentration of dissolved carbon dioxide in seawater via the formation of carbonate minerals from solvated Ca 2+ and Mg 2+ cations for sequestration and storage. Nevertheless, atomic-scale understanding of the dehydration of aqueous Ca 2+ and Mg 2+ cations remains limited. Here, we utilize rare event sampling via density functional theory molecular dynamics and embedded wavefunction theory calculations to elucidate the dehydration dynamics of aqueous Ca 2+ and Mg 2+ . Emphasis is placed on the investigation of the effect pH has on the stability of the different coordination environments. Here, our results reveal significant differences in the dehydration dynamics of the two cations and provide insight into how they may be modulated by pH changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A new synthetic correlation electron cyclotron emission diagnostic for validating nonlinear gyrokinetic simulations of electron temperature turbulence

To validate nonlinear gyrokinetic simulations of electron temperature turbulence, the experimental correlation electron cyclotron emission (CECE) measurements are to be compared using a synthetic CECE diagnostic, which generates modeled CECE measurement quantities by implementing realistic measurement parameters (e.g., spatial and wavenumber resolutions, radial location, etc.) to nonlinear gyrokinetic simulations. In this work, we calculate the radial and vertical spatial and wavenumber transfer functions, which are defined by the electron cyclotron emission emissivity radial profile and vertical probing antenna pattern, respectively. These transfer functions are applied to nonlinear gyrokinetic simulations of electron temperature turbulence using the continuum gyrokinetic code. A simultaneous comparison of the experimental electron temperature turbulence power spectrum and root-mean-square (RMS) level, as well as the radial correlation length with the new synthetic CECE diagnostic at a core location ρ ∼ 0.75 in an L-mode DIII-D tokamak plasma, is presented. Here, the preliminary result shows that the synthetic CECE output underestimates the RMS level by ∼42% and overestimates the radial correlation length by ∼40%.

Cyclotron radiation↗

DOE OSTI2025

The Dark Energy Bedrock All-sky Supernova Program: Cross Calibration, Simulations, and Cosmology Forecasts

Type Ia supernovae (SNe Ia) have been essential for probing the nature of dark energy; however, most SN analyses rely on the same low-redshift sample, which may lead to shared systematics. In a companion paper, we introduce the Dark Energy Bedrock All-Sky Supernova (DEBASS) program, which has already collected more than 500 low-redshift SNe Ia on the Dark Energy Camera, and present an initial release of 77 SNe Ia within the Dark Energy Survey (DES) footprint observed between 2021 and 2024. Here, we examine the systematics, including photometric calibration and selection effects. We find agreement at the 10 mmag level among the tertiary standard stars of DEBASS, DES, and Pan-STARRS1. Our simulations reproduce the observed distributions of DEBASS SN light-curve properties, and we measure a bias-corrected Hubble residual scatter of 0.08 mag, which, while small, is found in 10% of our simulations. We compare the DEBASS SN distances to the Foundation sample and find consistency with a median residual offset of 0.016 ± 0.019 mag. Selection effects have negligible impacts on distances, but a different photometric calibration solution shifts the median residual −0.015 ± 0.019 mag, highlighting calibration sensitivity. Using conservative simulations, we forecast that replacing historical low-redshift samples with the full DEBASS sample will improve the statistical uncertainties on dark energy parameters w 0 and w a by 30% and 24%, respectively, enhance the dark energy Figure of Merit by up to 60%, and enable a measurement of fσ 8 at the 25% level.

Acevedo, Maria [Duke Univ., Durham, NC (United Sta↗

DOE OSTI2022

Collaborative Research: Analysis of wave mode content in fully turbulent, moderately collisional plasma laboratory experiment and kinetic simulation

Our major goal for the project is to make magnetic and Langmuir-probe-based density fluctuations measurements using identical diagnostic and acquisition setups on two different laboratory-based turbulent plasma devices: SSX at Swarthmore College and a new plasma source in development at Bryn Mawr College (BMX). We propose to generate single-point correlation and k-filtering metrics using these experimental measurements. These metrics will be compared directly to kinetic simulations of the experimental environments in order to determine wave mode content of the laboratory turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Cross Correlating Cosmological Probes for LSST & CMB-S4

The upcoming years will be populated with state-of-the-art Stage-IV cosmological surveys. This paper forecasts the cosmological information we expect to constrain using probes from the Rubin Observatory Legacy Survey of Space and Time (LSST) and CMB-S4. We explore the effectiveness of different large-scale-structure probes, including the power spectra of galaxy weak lensing, galaxy position, Cosmic Microwave Background (CMB) lensing, and their cross-correlations. We use correlated lognormal simulations with the expected redshift distributions, galaxy number densities, and noise levels of the LSST survey. For CMB weak lensing, we use CMB-S4 lensing simulations with anticipated noise levels to obtain the expected error bars of each probe. We investigate the constraining power of the cosmological parameters for the individual probes and their combinations in an idealized scenario. We do not take into account astrophysical and observational parameters such as galaxy bias variations and photometric redshift un- certainties. Overall, we find the auto-correlated probes hold stronger constraints on cosmological parameters than the cross-correlated probes due to kernel differences. However, the cross-correlation of galaxy clustering and CMB lensing is very comparable to the auto-correlation of galaxy clustering with only an 8% stronger constraint in S8. It will be important for future surveys to use these auto and cross probes in combination due to the different astrophysical and systematic effects involved in CMB and late-time galaxy data. When systematics are added to this analysis, the cross probes will serve as a check for systematic biases in individual probes. In addition, we find a significant increase in constraint using all four probes in combination. This can be illustrated by the increase in constraint of S8 by 93.2% comparing galaxy clustering auto-correlation to a combination of all probes. Our study is a first step toward forecasting the high-precision cosmological constraints we expect to obtain using the next generation of large-scale structure probes.

Gibbins, Grace↗

DOE OSTI2021

Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics

This special issue is designed to honour the contributions of our colleague Neville Greaves who was among the first to apply newly-available synchrotron x-ray techniques to study the synthesis, structures and properties of advanced materials [1, 2]. His wide ranging work on ceramics, glasses and nanomaterials was celebrated in a recent issue of the J. Non-Cryst. Solids [3]. Neville's contributions to synchrotron research, highlighted here, focussed on design and construction of new beamline capabilities and sample environments to probe materials under different physical and chemical conditions, integrating various techniques to obtain complementary data on structure and bonding. The innovative nature of his work is illustrated by his studies of liquids and glasses, where he incorporated aerodynamic levitation into these experimental techniques, using both synchrotron x-ray and neutron beams to probe the structural transformations and dynamics combined with molecular dynamics simulations to study atomic scale organisation. His work has had a major impact on fundamental condensed matter physics and chemistry as well as applied materials science; and in this issue, we present contributions from colleagues using and developing new experimental techniques at current and next-generation synchrotron, neutron and free-electron laser sources and in their own laboratories, that probe the fundamental physics, chemistry and functional properties of novel materials and processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Resolution-enhanced X-ray fluorescence microscopy via deep residual networks

Abstract Multimodal hard X-ray scanning probe microscopy has been extensively used to study functional materials providing multiple contrast mechanisms. For instance, combining ptychography with X-ray fluorescence (XRF) microscopy reveals structural and chemical properties simultaneously. While ptychography can achieve diffraction-limited spatial resolution, the resolution of XRF is limited by the X-ray probe size. Here, we develop a machine learning (ML) model to overcome this problem by decoupling the impact of the X-ray probe from the XRF signal. The enhanced spatial resolution was observed for both simulated and experimental XRF data, showing superior performance over the state-of-the-art scanning XRF method with different nano-sized X-ray probes. Enhanced spatial resolutions were also observed for the accompanying XRF tomography reconstructions. Using this probe profile deconvolution with the proposed ML solution to enhance the spatial resolution of XRF microscopy will be broadly applicable across both functional materials and biological imaging with XRF and other related application areas.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Electronic 1/f noise as a probe of dimensional effects on spin-glass dynamics

Over the past decade, spin-glass simulations have improved to the point that they now access time- and length-scales comparable to experiments at the mesoscale. A recent series of thin-film field-cooled/zero-field-cooled magnetization (FC/ZFC) experiments demonstrated activated spin dynamics, with a temperature-independent activation energy proportional to the logarithm of the film thickness and with coefficients in remarkable agreement with the simulation. These measurements require the application of small magnetic fields, which has been shown to affect the spin-glass energy landscape. Measurements of the 1/f noise in metallic spin-glasses have been previously shown to be a sensitive probe of the spin dynamics, and the measurements can be made without applying a magnetic field. In this mini-review, we review these techniques and discuss how transport measurements can fit into the current landscape of spin-glass measurements. We compare previous measurements to more recent measurements on similar films, made with ostensibly different cooling protocols, and compare both the previous and recent measurements to the magnetometry. The transport measurements—taken over a wider range of temperature than magnetometry—suggest that the maximum spin-glass energy barrier height is temperature-dependent, not fixed, possibly due to two-dimensional dynamics. We discuss this possibility, along with future measurements, which may be able to resolve this mystery.

1/f noise↗

DOE OSTI2021

Faraday rotation study of plasma bubbles in GeV wakefield accelerators

We visualize plasma bubbles driven by 0.67 PW laser pulses in a plasma of density ne≈5×1017cm−3 by imaging Faraday rotation patterns imprinted on linearly polarized probe pulses of wavelength λpr=1.05 μm and duration τpr=2 or 1 ps that cross the bubble's path at right angles. When the bubble captures and accelerates tens to hundreds of pC of electron charges, we observe two parallel streaks of length cτpr straddling the drive pulse propagation axis, separated by ∼45 μm, in which probe polarization rotates by 0.3° to more than 5° in opposite directions. Accompanying simulations show that they result from Faraday rotation within portions of dense bubble side walls that are pervaded by the azimuthal magnetic field of accelerating electrons during the probe transit across the bubble. Analysis of the width of the streaks shows that quasi-monoenergetic high-energy electrons and trailing lower energy electrons inside the bubble contribute distinguishable portions of the observed signals, and relativistic flow of sheath electrons suppresses Faraday rotation from the rear of the bubble. The results demonstrate favorable scaling of Faraday rotation diagnostics to 40× lower plasma density than previously demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Freestanding Ferroelectric Bubble Domains

Bubble-like domains, typically a precursor to the electrical skyrmions, arise in ultrathin complex oxide ferroelectric-dielectric-ferroelectric heterostructures epitaxially clamped with flat substrates. Here, it is reported that these specially ordered electric dipoles can also be retained in a freestanding state despite the presence of inhomogeneously distributed structural ripples. By probing local piezo and capacitive responses and using atomistic simulations, this study analyzes these ripples, sheds light on how the bubbles are stabilized in the modified electromechanical energy landscape, and discusses the difference in morphology between bubbles in freestanding and as-grown states. Furthermore, these results are anticipated to be the starting point of a new paradigm for the exploration of electric skyrmions with arbitrary boundaries and physically flexible topological orders in ferroelectric curvilinear space.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Polymer Architecture-Induced Trade-off between Conductivities and Transference Numbers in Salt-Doped Polymeric Ionic Liquids

Recent experiments have demonstrated that polymeric ionic liquids that share the same cation and anion but possess different architectures can exhibit markedly different conductivity and transference number characteristics when doped with lithium salt. In this study, we used atomistic molecular simulations on polymer chemistries inspired by the experiments to probe the mechanistic origins underlying the competition between conductivity and transference numbers. Our results indicate that the architecture of the polycationic ionic liquid plays a subtle but crucial role in modulating the anion–cation interactions, especially their dynamical coordination characteristics. Chemistries leading to longer-lived anion–cation coordinations relative to lithium–anion coordinations lead to lower conductivities and higher transference numbers. Furthermore, our results suggest that higher conductivities are accompanied by lower transference numbers and vice versa, revealing that alternative approaches may need to be considered to break this trade-off in salt-doped polyILs.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

The structure and ultrafast dynamics of the electric double layer (EDL) are central to chemical reactivity and physical properties at solid/aqueous interfaces. While the Gouy–Chapman–Stern model is widely used to describe EDLs, it is solely based on the macroscopic electrostatic attraction of electrolytes for the charged surfaces. Structure and dynamics in the Stern layer are, however, more complex because of competing effects due to the localized surface charge distribution, surface–solvent–ion correlations, and the interfacial hydrogen bonding environment. Here, we report combined time-resolved vibrational sum frequency generation (TR-vSFG) spectroscopy with ab initio DFT-based molecular dynamics simulations (AIMD/DFT-MD) to get direct access to the molecular-level understanding of how ions change the structure and dynamics of the EDL. We show that innersphere adsorbed ions tune the hydrophobicity of the silica–aqueous interface by shifting the structural makeup in the Stern layer from dominant water–surface interactions to water–water interactions. This drives an initially inhomogeneous interfacial water coordination landscape observed at the neat interface toward a homogeneous, highly interconnected in-plane 2D hydrogen bonding (2D-HB) network at the ionic interface, reminiscent of the canonical, hydrophobic air–water interface. This ion-induced transformation results in a characteristic decrease of the vibrational lifetime (T 1 ) of excited interfacial O–H stretching modes from T 1 ~ 600 fs to T 1 ~ 250 fs. Hence, we propose that the T 1 determined by TR-vSFG in combination with DFT-MD simulations can be widely used for a quantitative spectroscopic probe of the ion kosmotropic/chaotropic effect at aqueous interfaces as well as of the ion-induced surface hydrophobicity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Modeling the Effects of Drift Orbit Bifurcation on the Magnetopause Shadowing Loss of Radiation Belt Electrons

Abstract Last closed drift shell (LCDS) has been identified as a crucial parameter for investigating the magnetopause shadowing loss of radiation belt electrons. However, drift orbit bifurcation (DOB) effects have not been physically incorporated into the LCDS calculation. Here we calculate event‐specific LCDS using different approaches to dealing with the DOB effects, that is, tracing field lines ignoring DOB, tracing test particles rejecting field lines with DOB, and tracing particles including field lines with DOB, and then incorporate them into a radial diffusion model to simulate the fast electron dropout observed by Van Allen Probes in May 2017. The model effectively captures the fast dropout at high L* and exhibits the best agreement with data when LCDS is calculated by tracing test particles with DOB more physically included. This study represents the first quantitative modeling of the DOB effects on radiation belt magnetopause shadowing loss via a more physical specification of LCDS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Evidence of a toroidal magnetic field in the core of 3C 84

The spatial scales of relativistic radio jets, probed by relativistic magneto-hydrodynamic (RMHD) jet launching simulations and by most very long baseline interferometry (VLBI) observations differ by an order of magnitude. Bridging the gap between these RMHD simulations and VLBI observations requires selecting nearby active galactic nuclei (AGN), the parsec-scale region of which can be resolved. The radio source 3C 84 is a nearby bright AGN fulfilling the necessary requirements: it is launching a powerful, relativistic jet powered by a central supermassive black hole, while also being very bright. Using 22 GHz globe-spanning VLBI measurements of 3C 84 we studied its sub-parsec region in both total intensity and linear polarisation to explore the properties of this jet, with a linear resolution of ~0.1 parsec. We tested different simulation set-ups by altering the bulk Lorentz factor Γ of the jet, as well as the magnetic field configuration (toroidal, poloidal, helical). We confirm the persistence of a limb brightened structure, which reaches deep into the sub-parsec region. The corresponding electric vector position angles (EVPAs) follow the bulk jet flow inside but tend to be orthogonal to it near the edges. Our state-of-the-art RMHD simulations show that this geometry is consistent with a spine-sheath model, associated with a mildly relativistic flow and a toroidal magnetic field configuration.

3C 84 (NGC 1275)↗

DOE OSTI2021

Two-color, intracavity pump–probe, cavity ringdown spectroscopy

Here, we report a proof-of-principle demonstration of intracavity pump–probe, cavity ringdown (CRD) detection in a three-mirror, traveling-wave cavity. With cavity-enhanced pump power and probe absorption path length, the technique is a generally applicable, high-sensitivity, high-selectivity detection method. In our experiments, the pump radiation is switched off during every other probe ringdown, which allows uncorrelated measurements of analyte and background cavity decay rates. The net, two-color signal from the difference between the pump-on and pump-off decay rates is immune to empty-CRD drifts and spectral overlaps from non-target molecular transitions. The immunity to the ringdown drifts allows longer signal-averaging and, thus, higher detection sensitivity. The ability to compensate for the background absorption enhances the detection selectivity in spectrally congested regions. Our technique is well-suited for trace-detection in the mid-IR region, where pump–probe schemes based on strong rovibrational transitions can be applied. In this work, two-color CRD detection is implemented on a ladder-type, three-level system based on the N 2 O, ν 3 = 1 ← 0, P(19) (pump) and ν 3 = 2 ← 1, R(18) (probe), rovibrational transitions. By frequency-locking two-quantum cascade lasers to the p-polarization (pump, Finesse = 5280) and s-polarization (probe, Finesse = 67 700) cavity modes, we achieve high intracavity pump power (36 W) and high probe ringdown rates (>2 kHz). The observed two-color spectra are simulated by a density-matrix, three-level system model that is solved under the constraints of the cavity resonance conditions. In addition to its background compensation capability, experimental flexibility in the selection of pump–probe schemes and signal insensitivity to intracavity laser power are further features that enhance the utility of our technique for mid-IR trace-detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Inference offers a metric to constrain dynamical models of neutrino flavor transformation

The multimessenger astrophysics of compact objects presents a vast range of environments where neutrino flavor transformation may occur and may be important for nucleosynthesis, dynamics, and a detected neutrino signal. Development of efficient techniques for surveying flavor evolution solution spaces in these diverse environments, which augment and complement existing sophisticated computational tools, could leverage progress in this field. To this end we continue our exploration of statistical data assimilation (SDA) to identify solutions to a small-scale model of neutrino flavor transformation. SDA is a machine learning formula wherein a dynamical model is assumed to generate any measured quantities. Specifically, we use an optimization formulation of SDA wherein a cost function is extremized via the variational method. Regions of state space in which the extremization identifies the global minimum of the cost function will correspond to parameter regimes in which a model solution can exist. Our example study seeks to infer the flavor transformation histories of two monoenergetic neutrino beams coherently interacting with each other and with a matter background. We require that the solution be consistent with measured neutrino flavor fluxes at the point of detection, and with constraints placed upon the flavor content at various locations along their trajectories, such as the point of emission, and the locations of the Mikheyev-Smirnov-Wolfenstein resonances. We show how the procedure efficiently identifies solution regimes and rules out regimes where solutions are infeasible. Overall, results in this work intimate the promise of this “variational annealing” methodology to efficiently probe an array of fundamental questions that traditional numerical simulation codes render difficult to access.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Potential of Attosecond Coherent Diffractive Imaging

Attosecond science has been transforming our understanding of electron dynamics in atoms, molecules, and solids. However, to date almost all of the attoscience experiments have been based on spectroscopic measurements because attosecond pulses have intrinsically very broad spectra due to the uncertainty principle and are incompatible with conventional imaging systems. In this paper we report an important advance towards achieving attosecond coherent diffractive imaging. Using simulated attosecond pulses, we simultaneously reconstruct the spectrum, 17 probes, and 17 spectral images of extended objects from a set of ptychographic diffraction patterns. We further confirm the principle and feasibility of this method by successfully performing a ptychographic coherent diffractive imaging experiment using a light-emitting diode with a broad spectrum. We believe this work clears the way to an unexplored domain of attosecond imaging science, which could have a far-reaching impact across different disciplines.

36 MATERIALS SCIENCE↗