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DOE OSTI2023

Rapid CO2 changes cause oscillations in photosynthesis that implicate PSI acceptor-side limitations

Abstract Oscillations in CO2 assimilation rate and associated fluorescence parameters have been observed alongside the triose phosphate utilization (TPU) limitation of photosynthesis for nearly 50 years. However, the mechanics of these oscillations are poorly understood. Here we utilize the recently developed dynamic assimilation techniques (DATs) for measuring the rate of CO2 assimilation to increase our understanding of what physiological condition is required to cause oscillations. We found that TPU-limiting conditions alone were insufficient, and that plants must enter TPU limitation quickly to cause oscillations. We found that ramps of CO2 caused oscillations proportional in strength to the speed of the ramp, and that ramps induce oscillations with worse outcomes than oscillations induced by step change of CO2 concentration. An initial overshoot is caused by a temporary excess of available phosphate. During the overshoot, the plant outperforms steady-state TPU and ribulose 1,5-bisphosphate regeneration limitations of photosynthesis, but cannot exceed the rubisco limitation. We performed additional optical measurements which support the role of PSI reduction and oscillations in availability of NADP+ and ATP in supporting oscillations.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Foundation Models for the Electric Power Grid

Foundation models (FMs) currently dominate news headlines. They employ advanced deep learning architectures to extract structural information autonomously from vast datasets through self-supervision. The resulting rich representations of complex systems and dynamics can be applied to many downstream applications. Therefore, advances in FMs can find uses in electric power grids, challenged by the energy transition and climate change. This paper calls for the development of FMs for electric grids. We highlight their strengths and weaknesses amidst the challenges of a changing grid. It is argued that FMs learning from diverse grid data and topologies, which we call grid foundation models (GridFMs), could unlock transformative capabilities, pioneering a new approach to leveraging AI to redefine how we manage complexity and uncertainty in the electric grid. Finally, we discuss a practical implementation pathway and road map of a GridFM-v0, a first GridFM for power flow applications based on graph neural networks, and explore how various downstream use cases will benefit from this model and future GridFMs.

AI-based power flow simulation↗

DOE OSTI2020

Turbulent exchanges between near-inertial waves and balanced flows

Wind generated near-inertial waves are ubiquitous in the upper ocean. An improved understanding of near-inertial wave dynamics following their excitation in the ocean and their subsequent interaction with mesoscale geostrophic balanced flows is key to decoding oceanic energy flow pathways. In this regard, multiple oceanic data sets accumulated over the past few decades reveal that the relative strength of near-inertial waves and geostrophic balanced eddy fields is highly variable, both geographically and seasonally. Inspired by these observations, we investigate turbulent interactions and energy exchanges between near-inertial waves and balanced flows using freely evolving numerical simulations of the non-hydrostatic Boussinesq equations. Here, we find accelerated vertical propagation and dissipation of the waves in regimes where balanced and wave fields have comparable strengths. In such regimes we also find that near-inertial waves directly extract energy from balanced flows, with O(10%) being the amount of balanced energy loss. In contrast, we find that near-inertial waves transfer energy to balanced flows in regimes where balance-to-wave energy ratio is small, with the gain in balanced energy being dependent on the relative strength of waves. Furthermore, these regimes are characterized by relatively weaker vertical propagation and dissipation of the near-inertial wave field. One of the key outcomes of this study is the demonstration of the lack of a unique direction for near-inertial wave-balanced flow energy transfers. Depending on the balance-to-wave energy ratio, near-inertial waves can act as an energy sink or energy source for the geostrophic balanced flow.

58 GEOSCIENCES↗

DOE OSTI2026

Interlayer pairing in bilayer nickelates

The discovery of T c ~ 80 K superconductivity in pressurized La 3 Ni 2 O 7 has launched a new platform to study high-temperature superconductivity. Using non-perturbative dynamic cluster approximation quantum Monte Carlo calculations, we characterize the magnetic and superconducting pairing behavior of a realistic bilayer two-orbital Hubbard-Hund model of this system that describes the relevant Ni e g states with physically relevant interaction strengths. We find a leading s ± superconducting instability in this model at a temperature T ~ 100 K close to the experimentally observed T c . Analyzing the orbital and spatial structure of the effective pairing interaction giving rise to this state reveals that the interaction predominantly acts between local interlayer pairs of the $d_{3z^2-r^2}$ orbital. By correlating the strength of the interaction with that of the magnetic spin fluctuations we show that it is driven by strong interlayer spin-fluctuations arising from the $d_{3z^2-r^2}$ orbital. These results provide first-time non-perturbative evidence supporting the picture that a simple single-orbital bilayer Hubbard model for the Ni $d_{3z^2-r^2}$ orbital provides an excellent low-energy effective description of the superconducting behavior of La 3 Ni 2 O 7 .

Maier, Thomas A. [Oak Ridge National Laboratory (O↗

DOE OSTI2025

The Birth of Minerals: From Single Step to Multiple Step Mechanisms

Mineral formation from ions in aqueous solutions begins with complex initial stages, where amorphous and liquid-like precursors play pivotal roles before crystalline growth occurs. Both classical and non-classical nucleation and growth theories, introduced in previous chapters, offer explanations, each with their own strengths and limitations, for the complex intermediate phases observed in experimental research. Analytical techniques play a critical role in detecting and characterizing precursor phases, offering valuable insights into nucleation and growth mechanisms across various temporal and spatial scales. In conclusion, molecular dynamics and modelling provide in-depth perspectives on these phases, allowing for a closer examination of their nucleation and growth mechanisms at the molecular level, and revealing the intricate processes that govern their behaviour.

amorphous↗

DOE OSTI2025

Let’s Stick Together: Interplay of Moisture, Particle Size, and Anatomical Fraction in the Flowability of Corn Stover Crumbles

Handling of agricultural waste biomass feedstocks (such as corn stover) is a persistent challenge in the production of biofuels and chemicals at integrated biorefineries. Inconsistent flowability and high feedstock variability creates equipment downtime and processing challenges. This work investigates the influence of anatomical fractionation and moisture content on the bulk solids handling behavior of corn stover crumbles. A combination of rotational shear testing, tribological measurements, and surface and sorption characterization techniques (inverse gas chromatography (IGC), dynamic vapor sorption (DVS), and electron microscopy) were used to evaluate the contributions of particle composition, size, and surface properties to flow behavior. Shear and frictional testing revealed that moisture content has the greatest effect on flowability, significantly increasing unconfined yield strength (ƒ c ) and reducing the flow function coefficient (F F C), regardless of anatomical fraction. While differences in surface energy were observed between fractions, particularly in polar contributions (γ AB ), these did not correspond to meaningful differences in flow behavior. Coarser 6 mm particles exhibited poorer flow performance than 4 mm crumbles, likely due to broader particle size distributions and increased particle interlocking. Taken together, these results suggest that anatomical fractionation provides minimal benefit from a bulk handling perspective. Moisture content and particle size heterogeneity dominate handling behavior, reinforcing the utility of unfractionated corn stover in processing environments. These insights can inform the design of more efficient and reliable feedstock processing systems for agricultural biomass in integrated biorefineries.

09 BIOMASS FUELS↗

DOE OSTI2021

Phase evolution in two-phase alloys during severe plastic deformation

Herein, phase evolution in FCC metals with strongly interacting alloy components during severe plastic deformation is investigated using molecular dynamics simulations. Specifically, we study the alloy microstructure in steady state, nucleation and growth of precipitates in supersaturated alloys, and the decomposition of precipitates in undersaturated alloys. The results are compared to a modified effective temperature model, providing a physical understanding for the atomic processes underlying the model and a perspective on its strengths and weaknesses. Key observations in this work are nucleation and growth of precipitates during SPD at a temperature of 100 K; Gibbs-Thomson-like behavior relating solubility to precipitate size under steady-state shearing; a direct relationship between the effective temperature and the shear modulus; and the importance of cluster agglomeration during precipitate growth. The study also reveals that the mechanisms of forced chemical mixing depends on precipitate size, adding complications for effective temperature models describing inhomogeneous systems. The simulations are shown to provide good semiquantitative agreement with experimental findings reported in the literature.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Refining Planetary Boundary Layer Height Retrievals From Micropulse‐Lidar at Multiple ARM Sites Around the World

Abstract Knowledge of the planetary boundary layer height (PBLH) is crucial for various applications in atmospheric and environmental sciences. Lidar measurements are frequently used to monitor the evolution of the PBLH, providing more frequent observations than traditional radiosonde‐based methods. However, lidar‐derived PBLH estimates have substantial uncertainties, contingent upon the retrieval algorithm used. In addressing this, we applied the Different Thermo‐Dynamic Stabilities (DTDS) algorithm to establish a PBLH data set at five separate Department of Energy's Atmospheric Radiation Measurement sites across the globe. Both the PBLH methodology and the products are subject to rigorous assessments in terms of their uncertainties and constraints, juxtaposing them with other products. The DTDS‐derived product consistently aligns with radiosonde PBLH estimates, with correlation coefficients exceeding 0.77 across all sites. This study delves into a detailed examination of the strengths and limitations of PBLH data sets with respect to both radiosonde‐derived and other lidar‐based estimates of the PBLH by exploring their respective errors and uncertainties. It is found that varying techniques and definitions can lead to diverse PBLH retrievals due to the inherent intricacy and variability of the boundary layer. Our DTDS‐derived PBLH data set outperforms existing products derived from ceilometer data, offering a more precise representation of the PBLH. This extensive data set paves the way for advanced studies and an improved understanding of boundary‐layer dynamics, with valuable applications in weather forecasting, climate modeling, and environmental studies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

A limit to strong shock behavior in the dynamic response of matter at pressure

Solids under high pressures experience a series of regimes, where their microstructure adapts to the applied compression and these key transitions are discussed in this paper. As strain increases, new forces emerge at extreme pressures. A previous study introduced the concept of the weak shock limit (WSL), at which the ambient theoretical shear strength is overcome. Above the WSL, further deformation under strong shock conditions results in electrons occupying higher energy levels as strain increases. As pressure rises further, shock melting occurs in the material and at around three times this melting pressure, the strong shock limit is reached where the driving physics under pressure switches, with electrons forced into higher energy states. This leads to significant reduction in their compressibility due to changes in electronic structure and developing electron degeneracy pressures. A derivation for conditions at this state is presented, which indicates that a dependence of the threshold pressure on the free electron number density defines the limit observed. This correlation suggests that ambient material moduli govern material compression up to nearly 50% strain. These observations show that models should account for different behaviors as dominant physics changes in each regime accessed as shock pressure increases.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Helium-electrospray improves sample delivery in X-ray single-particle imaging experiments

Abstract Imaging the structure and observing the dynamics of isolated proteins using single-particle X-ray diffractive imaging (SPI) is one of the potential applications of X-ray free-electron lasers (XFELs). Currently, SPI experiments on isolated proteins are limited by three factors: low signal strength, limited data and high background from gas scattering. The last two factors are largely due to the shortcomings of the aerosol sample delivery methods in use. Here we present our modified electrospray ionization (ESI) source, which we dubbed helium-ESI (He-ESI). With it, we increased particle delivery into the interaction region by a factor of 10, for 26 nm-sized biological particles, and decreased the gas load in the interaction chamber corresponding to an 80% reduction in gas scattering when compared to the original ESI. These improvements have the potential to significantly increase the quality and quantity of SPI diffraction patterns in future experiments using He-ESI, resulting in higher-resolution structures.

Science & Technology - Other Topics↗

DOE OSTI2025

Decoding diffraction and spectroscopy data with machine learning: A tutorial

This Tutorial provides a step-by-step guide on how to apply supervised machine-learning techniques to analyze diffraction and spectroscopy data. This Tutorial details four models—a reconstruction-focused model, a regression-focused model, a hybrid reconstruction/regression model, and a multimodal model—that use x-ray diffraction profiles and vibrational density of states spectra to predict various microstructural descriptors. In this Tutorial, we cover data pre-processing steps, constructions of the models via dimensionality reduction and regression, training, and analysis of these models. Comparisons of the model’s performance are provided, highlighting the strength and weakness of the various approaches utilized.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Color halo scenario of charmonium-like hybrids

The internal structures of J PC =1 -- ,(o,1,2) -+ charmonium-like hybrids are investigated under lattice QCD in the quenched approximation. We define the Bethe-Salpeter wave function (Φn(r)) in the Coulomb gauge as the matrix element of a spatially extended hybrid-like operator ($\bar{c}cg$) between the vacuum and n-th state for J PC , with r being the spatial separation between a localized $\bar{c}c$ component and the chromomagnetic strength tensor. These wave functions exhibit some similarities for states with the aforementioned different quantum numbers, and their r-behaviors (no node for the ground states and one node for the first excited states) imply that r can be a meaningful dynamical variable for these states. Additionally, the mass splittings of the ground states and first excited states of charmonium-like hybrids in these channels are obtained for the first time to be approximately 1.2-1.4 GeV. These results do not support the flux-tube description of heavy-quarkonium-like hybrids in the Born-Oppenheimer approximation. In contrast, a charmonium-like hybrid can be viewed as a "color halo" charmonium for which a relatively localized color octet $\bar{c}c$ is surrounded by gluonic degrees of freedom, which can readily decay into a charmonium state along with one or more light hadrons. The color halo picture is compatible with the decay properties of Y (42600) and suggests LHCb and BelleII to search for (0,1,2) -+ charmonium-like hybrids in Xc0,1,2N and J/ψω(φ) final states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Quantum speed limit for the out-of-time-ordered correlator from an open-system perspective

Scrambling, the delocalization of initially localized quantum information, is commonly characterized by the out-of-time-ordered correlator (OTOC). Employing the OTOC–Renyi-2 entropy theorem, we derive a quantum speed limit for the OTOC, which sets a lower bound for the rate with which information can be scrambled. This bound becomes particularly tractable by describing the scrambling of information in a closed quantum system as an effective decoherence process of an open system interacting with an environment. We prove that decay of the OTOC can be bounded by the strength of the system-environment coupling and two-point environmental correlation functions. We validate our analytic bound numerically using the nonintegrable transverse field Ising model. Furthermore, our results provide a universal and model-agnostic quantitative framework for understanding the dynamical limits of information spreading across quantum many-body physics, condensed matter systems, and engineered quantum platforms.

Fermions↗

DOE OSTI2021

Multiphase tin equation of state using density functional theory

In this work, we perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasiharmonic approximation over a range of volumes for each solid phase, and DFT-based molecular dynamics (DFT-MD) simulations of the liquid phase, including those of the melt curve using the Z method. Using the DFT results, we construct a tabular multiphase sesame equation of state for tin, referred to as sesame 2162. Comparisons to experimental data are made and show a high level of agreement in isobaric data, isothermal data, shock data, and phase boundary measurements, including measurements of the melt curve. The 2162 EOS will be useful for hydrodynamics simulations and has been designed with an eye toward hydrodynamics simulations that incorporate materials strength models and allow for modeling of the kinetics of phase transitions.

3-dimensional systems↗

DOE OSTI2021

Amorphization in extreme deformation of the CrMnFeCoNi high-entropy alloy

Ever-harsher service conditions in the future will call for materials with increasing ability to undergo deformation without sustaining damage while retaining high strength. Prime candidates for these conditions are certain high-entropy alloys (HEAs), which have extraordinary work-hardening ability and toughness. By subjecting the equiatomic CrMnFeCoNi HEA to severe plastic deformation through swaging followed by either quasi-static compression or dynamic deformation in shear, we observe a dense structure comprising stacking faults, twins, transformation from the face-centered cubic to the hexagonal close-packed structure, and, of particular note, amorphization. The coordinated propagation of stacking faults and twins along {111} planes generates high-deformation regions, which can reorganize into hexagonal packets; when the defect density in these regions reaches a critical level, they generate islands of amorphous material. These regions can have outstanding mechanical properties, which provide additional strengthening and/or toughening mechanisms to enhance the capability of these alloys to withstand extreme loading conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

DISSIDE: Dynamic In Silico Sample Identification for Discrete Evaluation

DISSIDE uses novel unsupervised learning to select samples that best represent the strongest a priori discrete pattern in a given data set. It further removes major outliers and "noisy" samples that do not fit discrete patterns well or represent outliers in groups below a defined n value. It then estimates the fit and strength of the a priori discrete pattern using both unconstrained and constrained methods for raw and cleaned data

LeBrun, Erick↗

DOE OSTI2020

Double X/Peanut structures in barred galaxies – insights from an N -body simulation

ABSTRACT Boxy, peanut-, or X-shaped ‘bulges’ are observed in a large fraction of barred galaxies viewed in, or close to, edge-on projection, as well as in the Milky Way. They are the product of dynamical instabilities occurring in stellar bars, which cause the latter to buckle and thicken vertically. Recent studies have found nearby galaxies that harbour two such features arising at different radial scales, in a nested configuration. In this paper, we explore the formation of such double peanuts, using a collisionless N-body simulation of a pure disc evolving in isolation within a live dark matter halo, which we analyse in a completely analogous way to observations of real galaxies. In the simulation, we find a stable double configuration consisting of two X/peanut structures associated with the same galactic bar – rotating with the same pattern speed – but with different morphology, formation time, and evolution. The inner, conventional peanut-shaped structure forms early via the buckling of the bar, and experiences little evolution once it stabilizes. This feature is consistent in terms of size, strength, and morphology, with peanut structures observed in nearby galaxies. The outer structure, however, displays a strong X, or ‘bow-tie’, morphology. It forms just after the inner peanut, and gradually extends in time (within 1–1.5 Gyr) to almost the end of the bar, a radial scale where ansae occur. We conclude that, although both structures form, and are dynamically coupled to, the same bar, they are supported by inherently different mechanisms.

Ciambur, Bogdan C.↗

DOE OSTI2020

Improving Energy Transfer within Metal–Organic Frameworks by Aligning Linker Transition Dipoles along the Framework Axis

Crystalline metal-organic frameworks (MOFs) can assemble chromophoric molecules into a wide range of spatial arrangements, which are controlled by the MOF topology. Like natural light-harvesting complexes (LHCs), the precise arrangement modulates interchromophoric interactions, in turn determining excitonic behavior and migration dynamics. To unveil the key factors that control efficient exciton displacements within MOFs, we first developed linkers with low electronic symmetry (as defined by large transition dipoles) and then assembled them into MOFs. These linkers possess extended conjugation along one molecular axis, engendering low optical bandgaps and improved oscillator strength for their lowest-energy transition (S 0 → S 1 ). This enhances absorption-emission spectral overlap and boosts the efficiency of Forster resonance energy transfer, which was observed experimentally by a sizable decrease in emission quantum yield (QY), accompanied by a faster population decay profile. We find that MOFs that orient these elongated linkers along their asymmetric pore channel, e.g., the hexagonal pores in an xly network, manifested >50% decrease in their emission QY with faster decay profiles relative to their corresponding solution dissolved linkers. This is due to an efficient migration of photogenerated excitons at the crystallite peripheral sites to internal sites, which was facilitated by polarized absorption-emission overlap among the parallelly aligned linkers. In contrast, symmetric MOFs, such as those with sqc-a topological net, orient elongated linkers along two perpendicular crystal axes, which hinders efficient exciton migration. This study underscores that MOFs are promising to develop artificial LHCs, but that to achieve an efficient exciton displacement, appropriate topology-guided assembly is required to fully realize the true potential of linkers with low electronic symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗