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DOE OSTI2021

Delaying the inevitable: tidal disruption in microstate geometries

Microstate geometries in string theory replace the black-hole horizon with a smooth geometric “cap” at the horizon scale. In geometries constructed using superstratum technology, this cap has the somewhat surprising property that induces very large tidal deformations on infalling observers that are far away from it. We find that this large-distance amplification of the tidal effects is also present in horizonless microstate geometries constructed as bubbling solutions, but can be tamed by suitably arranging the bubbles to reduce the strength of some of the gravitational multipole moments. However, despite this taming, these tidal effects still become large at a significant distance from the microstructure. This result suggests that an observer will not fall unharmed into the structure replacing the black hole horizon.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Suppressing Molecular Charging, Nanochemistry, and Optical Rectification in the Tip-Enhanced Raman Geometry

Classical vs quantum plasmons are operative in tapping vs contact mode tip-enhanced Raman scattering (TERS) and lead to distinct observables. Under otherwise identical experimental conditions, we illustrate the concept through tapping and contact mode TERS mapping of chemically functionalized silver nanocubes. Whereas molecular charging, chemical transformations, and optical rectification are prominent observables in contact mode TERS, the same effects are suppressed using tapping mode feedback. In effect, this work demonstrates that nanoscale physical and chemical processes can be accessed/suppressed on-demand in the TERS geometry. Further, the advantages of tapping mode TERS are otherwise highlighted with the latter in mind.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Modelling of electrostatic ion-scale turbulence in divertor tokamaks with the gyrokinetic code $\mathrm{COGENT}$

Here, continuum gyrokinetic simulations of electrostatic ion scale turbulence are presented for the case of a diverted (single-null) tokamak geometry. The simulation model, implemented in the finite-volume code COGENT, solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to a vorticity equation for electrostatic potential variations, where a fluid model is used for an electron response. The model describes the ion scale ion temperature gradient (ITG) and resistive drift modes as well as neoclassical ion physics effects. Different turbulence regimes are observed depending on the plasma profiles, and the roles of a self-consistent background electric field and an X-point geometry are explored. In particular, increasing the pedestal density gradient and the corresponding radial electric field is demonstrated to suppress the ITG turbulence, whereas the same edge plasma background can still be destabilized by the resistive modes when the plasma resistivity is increased. The effects of X-point geometry are assessed by comparing cross-separatrix simulations with counterpart calculations performed for a toroidal annulus geometry. For the simulation parameters considered, similar global behaviour is observed in both cases, whereas strong local suppression of turbulence fluctuations is demonstrated near the X-point for the case of a single-null geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Spin Coupling Effect on Geometry-Dependent X-Ray Absorption of Diradicals

Here, we theoretically investigate the influence of diradical electron spin coupling on the time-resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict geometry-dependent carbon K-edge signals involving transitions from core orbitals to both singly and unoccupied molecular orbitals. The most obvious features of the ring opening come from the carbon atom directly involved in the bond breaking through its transition to both the newly formed singly occupied and the available lowest unoccupied molecular orbitals (SOMO and LUMO, respectively). In addition to this primary feature, the singlet spin coupling of four unpaired electrons that arises in the core-to-LUMO states creates additional geometry dependence in some spectral features with both oscillator strengths and relative excitation energies varying observably as a function of the ring opening. We attribute this behavior to a spin-occupancy-induced selection rule, which occurs when singlet spin coupling is enforced in the diradical state. Notably, one of these geometry-sensitive core-to-LUMO transitions excites core electrons from a backbone carbon not involved in the bond breaking, providing a novel nonlocal X-ray probe of chemical dynamics arising from electron spin coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Effects of the Grazing Incidence Geometry on X-ray Photon Correlation Spectroscopy Measurements

X-ray photon correlation spectroscopy (XPCS) is a versatile tool to measure dynamics on the nanometer to micrometer scale in bulk samples. XPCS has also been applied in grazing incidence (GI) geometry to examine the dynamics of surface layers. However, considering GI scattering experiments more universally, the GI geometry leads to a superposition of signals due to reflection and refraction effects, also known from the distorted-wave Born approximation (DWBA). In this paper, the impact of these reflection and refraction effects on the correlation analysis is determined experimentally by measuring grazing incidence transmission XPCS (GT-XPCS) and grazing incidence XPCS (GI-XPCS) simultaneously for a thin film sample, showing non-equilibrium dynamics. Here the results of the GI and GT geometry comparisons are combined within the framework of the standardly applied, simplified DWBA. These calculations allow identifying the main contributions of the detected signal from the leading scattering terms along the out-of-plane direction q z , which dominate the measured intensity pattern on the detector. In combination with the calculation of the non-linear effect of refraction in GTSAXS and GISAXS, it is possible to identify experimental conditions that can be chosen to run experiments and data analysis as close as possible to transmission XPCS and to explain which limitations for data interpretations are observed. Consequently, the beam exposure can be significantly reduced by using GI geometry only. Calculations of experimental settings prior to experiments are detailed to determine suitable q z regions for a variety of material systems measured in bulk-sensitive GI-XPCS experiments, allowing us to determine the scaling behavior of typical decay times as a function of q that is comparable to the scaling behavior obtained in distortion-free GT-XPCS or transmission XPCS experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Macrovoid resolved simulations of transport through HPRO relevant membrane geometries

Modeling the transport properties such as diffusivity and permeability of high pressure reverse osmosis (HPRO) membranes is critical for the selection and manufacture of membranes suitable for operation under high pressure. These properties can be significantly affected by the changes in heterogeneous pore structures due to compaction. Here, the modeling platform presented in this work resolves the two scale porosity in HPRO relevant membranes. A synthetic membrane geometry is constructed based on available experimental visualizations of pore structures. The simulations directly capture the flow channeling that results from a combination of material properties and geometric features of the macrovoids. A parametric study is presented to account for the transition of flow characteristics from a material governed regime to a macrovoid governed regime. Permeability of the membrane is evaluated using the simulation data and compared with an existing model that scales with the square of tortuosity over a range of material properties. The model is found to perform well under a narrow range of tortuosity while deviating from the calculated permeabilities at extreme conditions. The effective permeability of the membrane is found to vary by at least two orders of magnitude between the two flow regimes. It is also observed that tortuosity is a bounded property with its upper limit determined by the macrovoid geometry. Consequently, the tortuosity based correlations fail near a flow regime that is mainly governed by the macrovoids. The modeled permeability can be more than an order of magnitude smaller than the simulation result. A new model based on flux-weighted porosity of a membrane is introduced and its correlation with tortuosity is studied. The model agrees with the simulated data as, in addition to tortuosity, it also accounts for the flux partition within and outside the flow channels. Such correlations enable extending the existing understanding of flow characteristics to enhance predictability of porous media models.

42 ENGINEERING↗

DOE OSTI2026

Nanosecond Structure of Radical Pair Intermediates from High-Frequency Quantum Oscillations: Insight into the Q A •– to Q B Electron Transfer Step in Purple Bacterial Photosynthesis

We demonstrate the validity of our approach to deduce, from the anisotropy of quantum oscillations, the geometry of short-lived radical pair intermediates in photosynthesis. A global fit of a two-dimensional W-band (94 GHz) electron paramagnetic resonance (EPR) experiment provides the same global minimum values for the geometry of the A-side radical pair P 700 •+ A 1A •− in photosystem I (PSI) as observed in a previous Q-band (34 GHz) EPR study, yet with a significantly increased convergence rate of 62%. This demonstrates that the global fit yields the correct radical pair geometry even at Q-band frequencies. With this information, we revisit our previous Q-band study of the cofactor arrangement of P 865 •+ Q A •− , the stabilized charge-separated state in purple bacterial reaction centers (RCs). Analysis of calculated two-dimensional data sets of P 865 •+ Q A •− reveals that the quantum oscillation technique is unaffected by a mirror ambiguity in disordered solids and thus can provide unambiguous solutions for all five Euler angles of the radical pair geometry. This enables us to elucidate the Q A •− to Q B electron transfer step in purple bacterial photosynthesis, the subject of controversial discussions for more than 25 years. Our results show that this electron transfer step involves a gating mechanism requiring a 60° rotation of the headgroup of Q A •− in its binding pocket.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

On the Analysis of the Tin-Inside-H 3 S Mössbauer Experiment

Here, a simple analysis is presented of the particular experiment used to prove the bulk nature of very-high-Tc superconductivity in H 3 S compound under ultra-high pressure. In the experiment, an internal magnetic field was sensed by the synchrotron Mössbauer spectroscopy in tin placed inside the H 3 S sample. The experiment showed peculiar anisotropy with respect to the direction of the applied field at first sight. By considering actual experimental geometries and parameters of the experiment, we show that this particular observation is consistent with the expectations for a regular type-II superconductor with Meissner expulsion and pinning.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Simulation of mixed-mode fracture using the combined finite–discrete element method

It has been shown experimentally that under mixed tensile and compressive stress states, a corresponding mixed-mode fracture will occur. Here, the formation of mixed-mode fractures is investigated using the combined finite–discrete element method. A series of simulations with confining pressures ranging from 7.5 to 150 MPa generate a spectrum of mixed-mode failure conditions. These stress states at failure span the transition from the tensile to compressive failure. The models reproduce previous experiments on Carrara marble using a dog-bone geometry, and a comparison shows good qualitative agreement with the experimental observations. This paper demonstrates that mixed-mode fracture can be captured via numerical simulations and identifies areas where further research is required to better understand mixed-mode fracture processes.

42 ENGINEERING↗

DOE OSTI2021

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

The performance of lithium-ion batteries (LIB) using organic electrolytes strongly depends on the formation of a stable solid electrolyte interphase (SEI) film. Elucidating the dynamic evolution and spatial composition of the SEI can be very useful to study the stability of SEI components and help optimize the formation cycles of LIB. We propose a classical molecular dynamics simulation protocol for predicting the first stages of SEI formation using a reaction method involving the decomposition of EC and LiPF 6 molecules in the electrolyte. We accelerate the formation of SEI components near the anode surface by increasing the probability of reactions, implemented through a geometry matching scheme, followed by a force-field reconfiguration. We observe the formation of gases (C 2 H 4 ), inorganic (Li 2 CO 3 and LiF) and organic (LEDC) components. Finally, this protocol shows promise to be able to evaluate the effects of varying electrolyte compositions and additives on SEI layer structure and composition.

25 ENERGY STORAGE↗

DOE OSTI2021

Anisotropic Resonant X-ray Diffraction of a Conjugated Polymer at the Sulfur K-Edge

The planar, aromatic nature of the backbone of conjugated polymers endows them with anisotropic properties. Here we show that the resonant X-ray diffraction of a sulfur-containing semicrystalline conjugated polymer at the sulfur K-edge is highly anisotropic, with strong modulation of diffracted intensity depending upon the relative orientation of the polarization of the incident beam with respect to the diffracting crystal planes. Through determination of the anisotropic resonant scattering factors, we can spectroscopically reproduce the observed resonant anisotropic scattering effects based on a proposed unit cell geometry for the polymer.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Targeted Writing and Deleting of Magnetic Skyrmions in Two-Terminal Nanowire Devices

Controllable writing and deleting of nanoscale magnetic skyrmions are key requirements for their use as information carriers for next-generation memory and computing technologies. While several schemes have been proposed, they require complex fabrication techniques or precisely tailored electrical inputs, which limits their long-term scalability. In this work, we demonstrate an alternative approach for writing and deleting skyrmions using conventional electrical pulses within a simple, two-terminal wire geometry. X-ray microscopy experiments and micromagnetic simulations establish the observed skyrmion creation and annihilation as arising from Joule heating and Oersted field effects of the current pulses, respectively. The unique characteristics of these writing and deleting schemes, such as spatial and temporal selectivity, together with the simplicity of the two-terminal device architecture, provide a flexible and scalable route to the viable applications of skyrmions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Mechanochemical Regulation of Oxidative Addition to a Palladium(0) Bisphosphine Complex

Here, we report the effect of force applied to the biaryl backbone of a bisphosphine ligand on the rate of oxidative addition of bromobenzene to a ligand-coordinated palladium center. Local compressive and tensile forces on the order of 100 pN were generated using a stiff stilbene force probe. A compressive force increases the rate of oxidative addition, whereas a tensile force decreases the rate, relative to that of the parent complex of strain-free ligand. Rates vary by a factor of ~6 across ~340 pN of force applied to the complexes. The crystal structures and DFT calculations support that force-induced perturbation of the geometry of the reactant is negligible. The force-rate relationship observed is mainly attributed to the coupling of force to nuclear motion comprising the reaction coordinate. These observations inform the development of catalysts whose activity can be tuned by an external force that is adjusted within a catalytic cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Shaping Peptide Assemblies Using Multifaceted Cyclic Tectons

Constructing distinct biomacromolecular assemblies typically necessitates target-specific selection and engineering of building blocks alongside optimization of assembly conditions. The challenge lies in achieving diverse morphological outcomes using simple, shared modules under identical conditions, a hallmark of natural systems that remains elusive in synthetic approaches. Here, in this work, we present a molecular scaffold-based strategy to instruct the coassembly of the same set of peptides into a variety of nanostructures across multiple dimensions. We create trifaceted cyclic scaffolds to manipulate two pairs of dimeric coiled-coil peptides prior to coassembly. These scaffolds, with addressable and orthogonal modules, allow controlled exposure of their cohesive faces, directing the formation of nanotriangles and fibrillar and lamellar assemblies. By tuning interpeptide arrangements that dictate scaffold geometry, we construct nonstraight fibrils with tunable curvature, which are rarely observed before. Notably, these scaffolds exhibit plasticity in adapting the sizes and orientations of cohesive faces to different assembly morphologies. The resultant nanostructures are consistent with the design and simulation results, demonstrating the reliability and predictability of this approach. Multifaceted cyclic scaffolds bridge the intellectual and physical gaps between building peptides and assemblies, holding promise for endowing various existing assembly systems with high tunability and versatility.

assembly morphology↗

DOE OSTI2023

Frustration- and doping-induced magnetism in a Fermi–Hubbard simulator

Geometrical frustration in strongly correlated systems can give rise to a plethora of novel ordered states and intriguing magnetic phases, such as quantum spin liquids. Promising candidate materials for such phases can be described by the Hubbard model on an anisotropic triangular lattice, a paradigmatic model capturing the interplay between strong correlations and magnetic frustration. However, the fate of frustrated magnetism in the presence of itinerant dopants remains unclear, as well as its connection to the doped phases of the square Hubbard model. Here we investigate the local spin order of a Hubbard model with controllable frustration and doping, using ultracold fermions in anisotropic optical lattices continuously tunable from a square to a triangular geometry. At half-filling and strong interactions U/t ≈ 9, we observe at the single-site level how frustration reduces the range of magnetic correlations and drives a transition from a collinear Néel antiferromagnet to a short-range correlated 120° spiral phase. Away from half-filling, the triangular limit shows enhanced antiferromagnetic correlations on the hole-doped side and a reversal to ferromagnetic correlations at particle dopings above 20%, hinting at the role of kinetic magnetism in frustrated systems. Furthermore, this work paves the way towards exploring possible chiral ordered or superconducting phases in triangular lattices and realizing t–t' square lattice Hubbard models that may be essential to describe superconductivity in cuprate materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Dust and gas absorption in the high mass X-ray binary IGR J16318-4848

With an absorption column density on the order of 10 24 cm -2 , IGR J16318-4848 is one of the most extreme cases of a highly obscured high mass X-ray binary. In addition to the overall continuum absorption, the source spectrum exhibits a strong iron and nickel fluorescence line complex at 6.4 keV. Previous empirical modeling of these features and comparison with radiative transfer simulations raised questions about the structure and covering fraction of the absorber and the profile of the fluorescence lines. We aim at a self-consistent description of the continuum absorption, the absorption edges, and the fluorescence lines to constrain the properties of the absorbing material, such as ionization structure and geometry. We further investigate the effects of dust absorption on the observed spectra and the possibility of fluorescence emission from dust grains. We used XMM-Newton and NuSTAR spectra to first empirically constrain the incident continuum and fluorescence lines. Next we used XSTAR to construct a customized photoionization model where we vary the ionization parameter, column density, and covering fraction. In the third step we modeled the absorption and fluorescence in a dusty olivine absorber and employed both a simple analytical model for the fluorescence line emission and a Monte Carlo simulation of radiative transfer that generates line fluxes, which are very close to the observational data. Our empirical spectral modeling is in agreement with previous works. Our second model, the single gas absorber does not describe the observational data. In particular, irrespective of the ionization state or column density of the absorber, a much higher covering fraction than previously estimated is needed to produce the strong fluorescence lines and the large continuum absorption. A dusty, spherical absorber (modeled as consisting of olivine dust, although the nature of dust cannot be constrained) is able to produce the observed continuum absorption and edges. A dense, dusty absorber in the direct vicinity of the source consisting of dust offers a consistent description of both the strong continuum absorption and the strong emission features in the X-ray spectrum of IGR J16318-4848. In particular, for low optical depth of individual grains, which is the case for typical volume densities and grain size distribution models, the dust will contribute significantly to the fluorescence emission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Helicon edge heating in Proto-MPEX: Azimuthally resolved RF modeling

The Material Plasma Exposure eXperiment (MPEX) is a linear device under construction at ORNL. MPEX employs a variety of heating systems, including a helicon antenna, which is the subject of this work. Lacking a resonant absorption mechanism, as tokamaks have, modeling the RF power absorption in such antennas requires detailed consideration of cold collisional physics. Previous modeling of the heating in this antenna was done exclusively in 2D, assuming axisymmetry and a single azimuthal mode number m = 1⁠. In this study, we introduce a fully 3D model. By including the full 3D physics, with its self-consistent geometry-imposed azimuthal spectrum, we are able to reproduce the experimentally observed transition from edge heating to core heating.

Tierens, Wouter [Oak Ridge National Laboratory (OR↗

DOE OSTI2021

Demonstration of Geometric Effects and Resonant Scattering in the X-Ray Spectra of High-Energy-Density Plasmas

In a plasma of sufficient size and density, photons emitted within the system have a probability of being reabsorbed and reemitted multiple times—a phenomenon known in astrophysics as resonant scattering. This effect alters the ratio of optically thick to optically thin lines, depending on the plasma geometry and viewing angle, and has significant implications for the spectra observed in a number of astrophysical scenarios, but has not previously been studied in a controlled laboratory plasma. In this work, we demonstrate the effect in the x-ray spectra emitted by cylindrical plasmas generated by high power laser irradiation, and the results confirm the geometrical interpretation of resonant scattering.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗