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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Origin of the anomalously low Raman exponents in single molecule magnets

The Raman exponent of single molecular magnetic relaxation may take various unexpected values because of rich phonon spectra and spin-phonon coupling of molecular crystals. Here, we systematically examine the origins of different abnormalities and clarify misunderstandings of the past, particularly the appropriateness of the fitting procedures for the exponents. We find that exponential laws raised by optical phonons can yield spurious power laws with low exponents. This observation indicates long-standing misunderstandings of the origins of low Raman exponents in a large bulk of single molecule magnets. Resulting from spin-lattice coupling with optical modes, the presence of these exponents suggests the importance of the local dynamical environment for the magnetic relaxation in this regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties

In this work, we analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB disconnections have been characterized for a variety of interfaces, GB phase junctions formed by GBs with different structures and different numbers of excess atoms have not been previously studied. We apply a general Burgers circuit analysis to calculate the Burgers vectors b of junctions in two Σ5 Cu boundaries previously simulated with molecular dynamics. The Burgers vectors of these junctions cannot be described by the displacement shift complete (DSC) lattice alone. We show that, in general, the normal component of b is not equal to the difference in the GB excess volumes but contains another contribution from the numbers of GB atoms per unit area ΔN* required to transform one GB phase into another. In the boundaries studied, the latter component dominates and even changes the sign of b. We derive expressions for the normal and tangential components of b in terms of the DSC lattice vectors and the non-DSC part due to ΔN* and additional GB excess properties, including excess volume and shears. These expressions provide a connection between GB phase transformations driven by the GB free energy difference and the motion of GB junctions under applied normal and shear stresses. The proposed analysis quantifies b and therefore makes it possible to calculate the elastic part of the energy of these defects, evaluate their contribution to the nucleation barrier during GB phase transformations, and treat elastic interactions with other defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Discrete generative diffusion models without stochastic differential equations: A tensor network approach

Diffusion models (DMs) are a class of generative machine learning methods that sample a target distribution by transforming samples of a trivial (often Gaussian) distribution using a learned stochastic differential equation. In standard DMs, this is done by learning a “score function” that reverses the effect of adding diffusive noise to the distribution of interest. Here we consider the generalisation of DMs to lattice systems with discrete degrees of freedom, and where noise is added via Markov chain jump dynamics. We show how to use tensor networks (TNs) to efficiently define and sample such “discrete diffusion models” (DDMs) without explicitly having to solve a stochastic differential equation. We show the following: (i) by parametrising the data and evolution operators as TNs, the denoising dynamics can be represented exactly; (ii) the auto-regressive nature of TNs allows to generate samples efficiently and without bias; (iii) for sampling Boltzmann-like distributions, TNs allow to construct an efficient learning scheme that integrates well with Monte Carlo. We illustrate this approach to study the equilibrium of two models with non-trivial thermodynamics, the d = 1 constrained Fredkin chain and the d = 2 Ising model. Published by the American Physical Society 2025

Causer, Luke (ORCID:0000000194243473)↗
DOE OSTI2026

Symmetrizing relativistic three-body partial wave amplitudes

S matrix principles and symmetries impose constraints on three-particle scattering amplitudes, which can be formulated as a class of integral equations for their partial wave projections. However, these amplitudes are typically expressed in an asymmetric basis, where one of the initial and final state particles is singled out, and all quantum numbers are defined relative to this spectator. In this work, we show how to construct symmetric partial wave amplitudes, which have been symmetrized over all possible spectator combinations, using their asymmetric counterparts and sets of recoupling coefficients. We derive these recoupling coefficients for arbitrary angular momentum and isospin for arbitrary systems of spinless particles with SU(2) flavor symmetry. We propose a simple intensity observable suitable for visualizing the structure of three-body dynamics in Dalitz distributions. Finally, we provide some numerical examples of Dalitz distributions relevant for future lattice QCD calculations of 3⁢𝜋 systems and provide numerical evidence that the symmetrization procedure is consistent with expected symmetries of Dalitz plots.

Lattice QCD↗
DOE OSTI2026

Diffraction-quality, ultraflexible protein single crystals engineered with DNA

DNA-functionalized colloidal nanoparticles assemble through flexible, nanoscale DNA hybridization interactions that limit atomic-level structural order. Here, we report a valence-centric strategy that enables DNA-bonded, protein single crystals with unconventional mechanical properties. An octameric enzyme, glutarate L-2-hydroxylase, was site- and number-selectively conjugated with eight self-complementary single-stranded DNA, yielding octavalent molecular bonds. The resulting conjugate assembled into the designed body-centered tetragonal crystals that diffracted to 1.42- to 2.61-angstrom resolution, with contacts mediated by B-form DNA helices spanning 17 to 25 angstroms. Increasing oligonucleotide length induces anisotropic lattice expansion while preserving atomic periodicity, even with partial DNA occupancy. Mechanistic studies suggest that the dynamic motion of unhybridized DNA facilitates crystallization, analogous to fluctuating electron clouds in atomic bonding. Compared with native protein crystals, DNA-hybridized crystals are 23-fold softer. These results challenge the assumption that flexibility is incompatible with structural order and establish a programmable framework for biomolecular crystallization and nanomaterials engineering with atomic precision.

Han, Zhenyu [Department of Chemistry, Northwestern↗
DOE OSTI2025

Towards Improving luminosity using optics tuning and data-driven methods

The results of Run 24 experiments at Relativistic Heavy Ion Collider (RHIC) for improving luminosity using optics tuning are presented in this study. In the first experiment, MADx matching was used to output magnet strengths corresponding to specific s star movements around Interaction Region 8 (IR8). The corresponding Zero Degree Calorimeter (ZDC) signal was measured in place of luminosity, and Bayesian Optimization aids search of optimal movements. It was found that values retrieved from matching were inaccurate, resulting in negative feedback loops. The second experiment focused on calculating accurate s star movements. The matching method was replaced with a linear sensitivity matrix, directly relating optics to power supply, and its null space was used to fit constraints such as hysteresis effects. At the experiment, beam losses were observed at collimators around boundary of IR8, which were fixed for the third experiment. Dynamic mode decomposition was also introduced to improve quality of turn-by-turn (TBT) data as well as accuracy and consistency of optics measurements at IR8. These improvements will be tested in the experiment of next RHIC run for luminosity optimization.

Accelerator Physics↗
DOE OSTI2022

Enabling Predictive Scale-Bridging Simulations through Active Learning (Institutional Computing Annual Report (Project w21_alscalebridging)) [Slides]

The goal of this project was to develop, demonstrate, and provide a new capability to achieve greater physical fidelity in large-scale simulations, rather than the usual brute-force increases in the number of mesh elements or particles. Transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, is affected by molecular-level interactions. Several coarse-scale Lattice Boltzmann model (LBM) parameters cannot be directly computed, so instead we calibrate them to molecular dynamics (MD) simulations, by building emulators that mimic MD and LBM behavior and then training an upscaler. The resulting machine learning (ML)-based scale-bridging framework is up to 7 orders of magnitude faster than direct MD.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1980

Effects of angle of attack and vertical fin on transonic flutter characteristics of an arrow-wing configuration

Experimental transonic flutter results are presented for a simplified 1/50 size, aspect ratio 1.77, wind tunnel model of an arrow wing design. Flutter results are presented for two configurations; namely, one with and one without a ventral fin mounted at the 0.694 semispan station. Results are presented for both configurations trimmed to zero lift and in a lifting condition at angles of attack up to 4 deg. The results show that the flutter characteristics of both configurations are similar to those usually observed. Increasing angle of attack reduces the flutter dynamic pressure by a small amount (about 13 percent maximum) for both configurations. The addition of the fin to the basic wing increases the flutter dynamic pressure. Calculated results for both configurations in the nonlifting condition obtained by using subsonic doublet lattice unsteady aerodynamic theory correlate reasonably well with the experimental results. Calculated results for the basic wing obtained by using subsonic kernal function unsteady aerodynamic theory did not agree as well with the experimental data.

Doggett, R. V., Jr.↗
DOE OSTI2021

Varied phenomenology of models displaying dynamical large-deviation singularities

Singularities of dynamical large-deviation functions are often interpreted as the signal of a dynamical phase transition and the coexistence of distinct dynamical phases, by analogy with the correspondence between singularities of free energies and equilibrium phase behavior. Here we study models of driven random walkers on a lattice. These models display large-deviation singularities in the limit of large lattice size, but the extent to which each model's phenomenology resembles a phase transition depends on the details of the driving. We also compare the behavior of ergodic and nonergodic models that present large-deviation singularities. Finally, we argue that dynamical large-deviation singularities indicate the divergence of a model timescale, but not necessarily one associated with cooperative behavior or the existence of distinct phases.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Dynamically reconfigurable topological routing in nonlinear photonic systems

The propagation path of topologically protected states is bound to the interface between regions with different topology, and as such, the functionality of linear photonic devices leveraging these states is fixed during fabrication. Here, we propose a mechanism for dynamic control over a driven dissipative system’s local topology, yielding reconfigurable topological interfaces and thus tunable paths for protected routing. We illustrate our approach in non-resonantly pumped polariton lattices, where the nonlinear interaction between the polaritons and the exciton reservoir due to non-resonant pumping can yield picosecond-scale changes in the propagation paths of the chiral edge states. To analytically confirm the numerically observed topological dynamics, we generalize the spectral localizer framework to non-linear non-Hermitian Chern materials and apply this framework to a continuous model of the polariton system based on a driven-dissipative Gross-Pitaevskii equation. In doing so, we show that the local changes in the polariton lattice’s topology are captured by a local Chern marker. Looking forward, we anticipate such reconfigurable topological routing will enable the realization of novel classes of topological photonic devices.

Wong, Stephan [Sandia National Laboratories (SNL-N↗
DOE OSTI2023

Modeling of standing wave RF cavities for tracking through multi-pass energy recovery linac

Short bunches, high current and multiple linac pass are all characteristics of Energy Recovery Linacs (ERLs), which may result in collective effects. They in turn, may affect the beam, degrading its quality, or even yield to instabilities causing a beam loss. To study and mitigate these effects one needs a numerical simulation code, that can take into account both the collective effects, as well as, particular ERL features, such as a multi-turn design that does not reach a steady state or the multiple passages of the beam through Radio-Frequency (RF) cavities at different energies. CODAL [1], a code developed by SOLEIL in collaboration with IJCLab, enables such studies. It is a 6 dimensional (6D) tracking code applying 'kicks' based on the integration of the local Hamiltonian for each element of the lattice. It is also capable of simulating space charge, wakefields and coherent synchrotron radiation. However, to correctly take into account the ERL dynamics, an upgrade had to be made to include the effect of a standing wave RF cavity in 6D. In this paper, we will concentrate on the implementation and benchmarking (with DESY’s tracking code ASTRA [2]) of both the longitudinal and the transverse models (by J.B. Rosenzweig and L. Serafini [3]), which we use to carry out tracking of fully analytical 6D RF cavity.

Bogacz, A.↗
DOE OSTI2022

Quantifying Dynamic Signal Spread in Real-Time High-Energy X-ray Diffraction

Abstract Measured intensity in high-energy monochromatic X-ray diffraction (HEXD) experiments provides information regarding the microstructure of the crystalline material under study. The location of intensity on an areal detector is determined by the lattice spacing and orientation of crystals so that changes in the heterogeneity of these quantities are reflected in the spreading of diffraction peaks over time. High temporal resolution of such dynamics can now be experimentally observed using technologies such as the mixed-mode pixel array detector (MM-PAD) which facilitates in situ dynamic HEXD experiments to study plasticity and its underlying mechanisms. In this paper, we define and demonstrate a feature computed directly from such diffraction time series data quantifying signal spread in a manner that is correlated with plastic deformation of the sample. A distinguishing characteristic of the analysis is the capability to describe the evolution from the distinct diffraction peaks of an undeformed alloy sample through to the non-uniform Debye–Scherrer rings developed upon significant plastic deformation. We build on our previous work modeling data using an overcomplete dictionary by treating temporal measurements jointly to improve signal spread recovery. We demonstrate our approach in simulations and on experimental HEXD measurements captured using the MM-PAD. Our method for characterizing the temporal evolution of signal spread is shown to provide an informative means of data analysis that adds to the capabilities of existing methods. Our work draws on ideas from convolutional sparse coding and requires solving a coupled convex optimization problem based on the alternating direction method of multipliers.

Engineering↗
DOE OSTI2022

Ultrafast infrared nano-imaging of far-from-equilibrium carrier and vibrational dynamics

Ultrafast infrared nano-imaging has demonstrated access to ultrafast carrier dynamics on the nanoscale in semiconductor, correlated-electron, or polaritonic materials. However, mostly limited to short-lived transient states, the contrast obtained has remained insufficient to probe important long-lived excitations, which arise from many-body interactions induced by strong perturbation among carriers, lattice phonons, or molecular vibrations. Here, we demonstrate ultrafast infrared nano-imaging based on excitation modulation and sideband detection to characterize electron and vibration dynamics with nano- to micro-second lifetimes. As an exemplary application to quantum materials, in phase-resolved ultrafast nano-imaging of the photoinduced insulator-to-metal transition in vanadium dioxide, a distinct transient nano-domain behavior is quantified. In another application to lead halide perovskites, transient vibrational nano-FTIR spatially resolves the excited-state polaron-cation coupling underlying the photovoltaic response. These examples show how heterodyne pump-probe nano-spectroscopy with low-repetition excitation extends ultrafast infrared nano-imaging to probe elementary processes in quantum and molecular materials in space and time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. I. Axial gauge

Here, tools necessary for quantum simulations of 1+1 dimensional quantum chromodynamics are developed. When formulated in axial gauge and with two flavors of quarks, this system requires 12 qubits per spatial site with the gauge fields included via nonlocal interactions. Classical computations and D-wave’s quantum annealer advantage are used to determine the hadronic spectrum, enabling a decomposition of the masses and a study of quark entanglement. Color “edge” states confined within a screening length of the end of the lattice are found. IBM’s seven-qubit quantum computers, ibmq_jakarta and ibm_perth, are used to compute dynamics from the trivial vacuum in one-flavor QCD with one spatial site. More generally, the Hamiltonian and quantum circuits for time evolution of 1+1 dimensional SU(N c ) gauge theory with Nf flavors of quarks are developed, and the resource requirements for large-scale quantum simulations are estimated.

1+1 dimensions↗
DOE OSTI2025

Driving Force Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes

Here, we investigate the thermodynamic driving-force dependences of photoinduced charge separation (CS) and subsequent charge transfer dynamics in single-walled carbon nanotube (SWNT)–perylenediimide (PDI) donor–acceptor (D–A) superstructures. Pump–probe spectroscopy reveals that [SWNT (•+)n ]-(PDI –• ) n CS states form on an ∼100 fs time scale following photoexcitation; these dynamics are invariant across an ∼400 mV driving force range, indicating that SWNT hole polaron formation time scales are determined by nanotube lattice and solvent relaxation. These CS states feature SWNT hole polarons adjacent to (geminate) and nearby (nongeminate) PDI radical anions. Analysis of the free energy dependence for charge recombination (CR) of [SWNT •+ ] geminate -(PDI –• ) CS states highlights an ∼2 meV value for D–A electronic coupling (HAB) and ∼0.93 eV for the total reorganization energy (λ T ). A corresponding driving force dependence of the CR dynamics for [SWNT •+ ] nongeminate -(PDI –• ) CS states indicates a diminished H AB value (∼0.6 meV) and a larger λ T (∼1.1 eV), consistent with larger transfer distances. SWNT excitons that persist following photoinduced CS drive photooxidation of PDI –• components of [SWNT (•+)n ]-(PDI –• ) n CS states ( 1 SWNT* + PDI •– → PDI + SWNT •– ); this reaction manifests a significantly reduced λ T value (∼0.67 eV) as the initially prepared SWNT reduced state bears the character of a conduction band injected electron ([SWNT •– ] CB ). This reaction thus gives rise to relaxed, nongeminate SWNT electron and hole polarons on the same nanotube; these polarons react on a 10 2 ps time scale independent of the electronic structure of these SWNT-PDI superstructures.

anions↗
DOE OSTI2020

Averaged invariants in storage rings with synchrotron motion

In an ideal accelerator, the single-particle dynamics can be decoupled into transverse motion—the betatron oscillations— and longitudinal motion—the synchrotron oscillations. Chromatic and dispersive effects introduce a coupling between these dynamics, the so-called synchro-betatron coupling. We present an analysis of the fully coupled dynamics over a single synchrotron oscillation that leads to an averaged invariant with synchro-betatron coupling in a generic lattice. Here, we apply this analysis to two problems: first, a toy lattice where the computations are analytically tractable, then a design for a rapid cycling synchrotron built using the integrable optics described by Danilov and Nagaitsev, showing that although there is fairly complex behavior over the course of a synchrotron oscillation, the Danilov-Nagaitsev invariants are nevertheless periodic with the synchrotron motion.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Dynamic Tuning of Moiré Excitons in a WSe 2 /WS 2 Heterostructure via Mechanical Deformation

Moiré superlattices in van der Waals (vdW) heterostructures form by stacking atomically thin layers on top of one another with a twist angle or lattice mismatch. The resulting moiré potential leads to a strong modification of the band structure, which can give rise to exotic quantum phenomena ranging from correlated insulators and superconductors to moiré excitons and Wigner crystals. Here, in this study, we demonstrate the dynamic tuning of moiré potential in a WSe 2 /WS 2 heterostructure at cryogenic temperature. We utilize the optical fiber tip of a cryogenic scanning near-field optical microscope (SNOM) to locally deform the heterostructure and measure its near-field optical response simultaneously. The deformation of the heterostructure increases the moiré potential, which leads to a red shift of the moiré exciton resonances. We observe the interlayer exciton resonance shifts up to 20 meV, while the intralayer exciton resonances shift up to 17 meV.

77 NANOSCIENCE AND NANOTECHNOLOGY↗