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DOE OSTI2025

Continuous-variable quantum Boltzmann machine

Here, we propose a continuous-variable quantum Boltzmann machine (CVQBM) using a powerful energy-based neural network. It can be realized experimentally on a continuous-variable (CV) photonic quantum computer. We used a CV quantum imaginary time evolution (QITE) algorithm to prepare the essential thermal state and then designed the CVQBM to proficiently generate continuous probability distributions. We applied our method to both classical and quantum data. Using real-world classical data, such as synthetic-aperture radar (SAR) images, we generated probability distributions. For quantum data, we used the output of CV quantum circuits. We obtained high fidelity and low Kullback–Leibler (KL) divergence showing that our CVQBM learns distributions from given data well and generates data sampling from that distribution efficiently. We also discussed the experimental feasibility of our proposed CVQBM. Our method can be applied to a wide range of real-world problems by choosing an appropriate target distribution (corresponding to, e.g., SAR images, medical images, and risk management in finance). Moreover, our CVQBM is versatile and could be programmed to perform tasks beyond generation, such as anomaly detection.

SAR images↗

DOE OSTI2017

Solid state dewetting of thin plasmonic films under focused cw-laser irradiation

Elevated temperatures and large thermal gradients are a significant source of component failure in microelectronics, and is the limiting factor in heat-assisted magnetic recording (HAMR). Here, we have investigated the effect of solid-state dewetting in Au thin films, as a function of local temperature, film thickness, and substrate adhesion. In this work, a localised temperature rise is induced in thin (≤ 50 nm) polycrystalline Au films on SiO 2 substrates via focused continuous-wave laser irradiation at 488 nm. The magnitude and distribution of the total temperature rise is measured using CCD-based thermoreflectance. This also allows a sensitive measurement of the temperature at which dewetting occurs, showing that for thin (≤ 50 nm) Au films without adhesion layers, rapid dewetting can occur at temperatures as low as 50° C. The time decay of the reflected light from the illuminating laser is used to monitor locally the dynamics of solid state dewetting. TEM diffraction analysis shows significant changes in the microstructure and crystallographic texture of the films as far as 10 µm away from the illuminated area. The use of a thin metallic adhesion layer (such as Ti or Cr) is shown to significantly improve the adhesion of the Au to the substrate and reduce the tendency towards dewetting, but does not entirely protect it from changes to the crystallographic texture.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Complementary Measurements of Residual Stresses Before and After Base Plate Removal in an Intricate Additively-Manufactured Stainless-Steel Valve Housing

Residual stress measurements using neutron diffraction and the contour method were performed on a valve housing made from 316 L stainless steel powder with intricate three-dimensional internal features using laser powder-bed fusion additive manufacturing. The measurements captured the evolution of the residual stress fields from a state where the valve housing was attached to the base plate to a state where the housing was cut free from the base plate. Making use of this cut, thus making it a non-destructive measurement in this application, the contour method mapped the residual stress component normal to the cut plane (this stress field is completely relieved by cutting) over the whole cut plane, as well as the change in all stresses in the entire housing due to the cut. The non-destructive nature of the neutron diffraction measurements enabled measurements of residual stress at various points in the build prior to cutting and again after cutting. Good agreement was observed between the two measurement techniques, which showed large, tensile build-direction residual stresses in the outer regions of the housing. The contour results showed large changes in multiple stress components upon removal of the build from the base plate in two distinct regions: near the plane where the build was cut free from the base plate and near the internal features that act as stress concentrators. These observations should be useful in understanding the driving mechanisms for builds cracking near the base plate and to identify regions of concern for structural integrity. Neutron diffraction measurements were also used to show the shear stresses near the base plate were significantly lower than normal stresses, an important assumption for the contour method because of the asymmetric cut.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Classical-driving-assisted entanglement dynamics control

We propose a scheme of controlling entanglement dynamics of a quantum system by applying the external classical driving field for two atoms separately located in a single-mode photon cavity. It is shown that, with a judicious choice of the classical-driving strength and the atom–photon detuning, the effective atom–photon interaction Hamiltonian can be switched from Jaynes–Cummings model to anti-Jaynes–Cummings model. By tuning the controllable atom–photon interaction induced by the classical field, we illustrate that the evolution trajectory of the Bell-like entanglement states can be manipulated from entanglement-sudden-death to no-entanglement-sudden-death, from no-entanglement-invariant to entanglement-invariant. Furthermore, the robustness of the initial Bell-like entanglement can be improved by the classical driving field in the leaky cavities. This classical-driving-assisted architecture can be easily extensible to multi-atom quantum system for scalability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Wave packet dynamics, time scales and phase diagram in the IBM-Lipkin–Meshkov–Glick model

We derive the phase diagram of a scalar two-level boson model by studying the equilibrium and stability properties of its energy surface. The plane of control parameters is enlarged with respect to previous studies. We then analyze the time evolution of wave packets centered around the ground state at various quantum phase transition boundary lines. In particular, classical and revival times are computed numerically.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Deep operator network surrogate for phase-field modeling of metal grain growth during solidification

A deep operator network (DeepONet) has been constructed that generates accurate representations of phase-field model simulations for evolving two dimensional metal grain morphology growing from melt. These representations serve as lower resolution, computationally efficient stand-ins for quick parameter space exploration of solutions to the the Allen-Cahn equations that dictate the phase-field model simulations. The experimental target for the phase-field model is a uranium casting system cooling a 434 g uranium charge from a maximum temperature of 1400° C at an average rate of 30° C / min , traversing the crystallographic phases of the pure metal. Experimental parameters inform the phase-field model, whose higher resolution computational model solutions are used to train the DeepONet in a given parameter space with the aim of developing a faster, more efficient method for predicting the solidifying metal's microstructure at different potential experimental values. The final DeepONet generates high accuracy, lower resolution predictions with cumulative relative approximation error over all timesteps of less than 0.5%, while ensuring solutions remain within physically feasible ranges. Further, these relative error values are comparable with other state-of-the-art DeepONet models for microstructure evolution, while significantly reducing the amount of training data required. Training a convolutional neural network simultaneously with the DeepONet, enforcing realistic values at the complex metal grain boundaries, and mathematically encoding boundary conditions into the structure of the DeepONet improved prediction accuracy and computational efficiency over a standard DeepONet model.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Discovery of additional ancient genome duplications in yeasts

Whole-genome duplication (WGD) has had profound macroevolutionary impacts on diverse lineages, preceding adaptive radiations in vertebrates, teleost fish, and angiosperms. In contrast to the many known ancient WGDs in animals, and especially plants, we are aware of evidence for only four WGDs in fungi. The oldest of these occurred ∼100 million years ago (mya) and is shared by ∼60 extant Saccharomycetales species, including the baker’s yeast Saccharomyces cerevisiae. Notably, this is the only known ancient WGD event in the yeast subphylum Saccharomycotina. The dearth of ancient WGD events in fungi remains a mystery. Some studies have suggested that fungal lineages that experience chromosome and genome duplication quickly go extinct, leaving no trace in the genomic record, while others contend that the lack of known WGDs is due to an absence of data. Under the second hypothesis, additional sampling and deeper sequencing of fungal genomes should lead to the discovery of more WGD events. Coupling hundreds of recently published genomes from nearly every described Saccharomycotina species, with three additional long-read assemblies, we discovered three novel WGD events. Although the functions of retained duplicate genes originating from these events are broad, they bear similarities to the well-known WGD that occurred in the Saccharomycetales. In conclusion, our results suggest that WGD may be a more common evolutionary force in fungi than previously believed.

convergent evolution↗

DOE OSTI2017

Core plasma physics basis and its impacts on the FNSF

The FNSF core plasma physics is reportede on with detailed analysis to establish the basis for the reference configuration, R = 4.8 m, a = 1.2 m, Ip = 7.87 MA, and B T = 7.5 T, q 95 = 6, f BS = 0.52, β N < 2.7 established in Ref. [1]. Central solenoid (CS) and poloidal field (PF) coils are far from the plasma as in a power plant, and acceptable coil currents are determined for the rampup and flattop fiducial states. Time-dependent free-boundary plasma evolution simulations demonstrate that the FNSF plasma can be established, ramped up, and relaxed into flattop, including vertical stabilizers, internal feedback coils and feedback control on plasma current, position, and shape. A range of density (n o / = 1.3–1.5) and temperature (T o / = 2.2–2.7) profiles are examined, indicating that energy confinement of H 98 = 1.1–1.2 is required to provide 100% non-inductive plasma current in the FNSF. GLF23 theory based transport model predicted lower energy confinement of H 98 ~0.6–0.85. The EPED analysis shows that the pedestal temperature ranges from 4.0–4.7 keV for pedestal densities of 1.7–1.0 × 10 20 /m 3 . The n = 1 kink stability shows no-wall beta limits, using the pressure and current profiles associated with the transport and current drive sources, ranging from β N ~2.25–2.55 depending on l i . A conducting wall can extend these limits by 10–40% depending on li and wall location. At the lower beta’s of the reference plasma, a combination of 50 MW of NB, 30 MW of LH, 20 MW of ICRF, 20 MW of EC, and bootstrap current, are found to provide 100% of the plasma current with a stable current profile. Impacts on the FNSF of plasma physics are discussed and R&D challenges are recorded.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

On computing the evolution of temperature for materials under dynamic loading

Modeling and simulation of the dynamic response of materials is important to many applications including the development of armor systems, understanding the safety of explosives, and assessing the crashworthiness of vehicles. Within such applications it is often critical to accurately compute the evolution of the temperature because it is a state variable that affects the kinetics of competing active processes within the material (e.g., dislocation motion, phase transformation, decomposition). Depending on the selection of an independent state variable, e.g. temperature or entropy, the approach for computing temperature is well understood based on the thermodynamic framework attributed to Coleman and Noll. However, different computational codes used for modeling the dynamic response of materials adopt different independent state variables. In this work, two thermodynamically consistent strategies for computing the temperature of a coupled thermodynamic state are compared and implemented into two different Lagrangian computational codes. The equivalence of these two approaches is established through the numerical solutions of several test problems. Finally, the implication of various approximations made to each of these approaches within the literature are assessed in the context of uniaxial stress conditions (split Hopkinson pressure bar experiments) and uniaxial strain conditions (plate impact experiments). Here, it is shown that the temperature rate or energy partition approaches are equivalent when implemented in their complete forms, but that several common simplifying assumptions, that are warranted in the case of uniaxial stress, lead to significant errors in the resulting Hugoniot state for plate impact.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Analysis and simulation for a model of electron impact excitation/deexcitation and ionization/recombination

This paper describes a kinetic model and a corresponding Monte Carlo simulation method for excitation/deexcitation and ionization/recombination by electron impact in a plasma free of external fields. The atoms and ions in the plasma are represented by continuum densities and the electrons by a particle distribution. A Boltzmann-type equation is formulated and a corresponding H-theorem is formally derived. An efficient Monte Carlo method is developed for an idealized analytic model of the excitation and ionization collision cross sections. To accelerate the simulation, the reduced rejection method and binary search method are used to overcome the singular rate in the recombination process. Numerical results are presented to demonstrate the efficiency of the method on spatially homogeneous problems. The evolution of the electron distribution function and atomic states is studied, revealing the possibility under certain circumstances of system relaxation towards stationary states that are not the equilibrium states, a potential non-ergodic behavior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Numerical simulation study of impurity B transport during real-time B powder injection in EAST

To understand the beneficial effects of impurity boron (B) on the plasma, the transport of B species in both atomic and ionic states in the edge plasma and the ensuing evolution of the background plasma are simulated during real-time B powder injection by using two-dimensional fluid code SOLPS-ITER. The initial background plasma profiles for the simulation are reconstructed based on an EAST upper-single null discharge (shot No. 70601). With the injection rate of B atoms, 4.0 × 10 21 atoms/s, the simulation shows that effective charge number is less than 1.1 at the inner boundary R - R sep = -5.2 cm (background plasma density, 5.1 × 10 19 m -3 ) at the outer mid-plane indicating that the B impurity does not have much influence on the energy confinement. The present work finds that the impurity B exhibits very specific features in the edge plasma, mostly present in the narrow region just outside the separatrix. The particular distribution pattern can reduce the heat flux greatly, leading to the divertor detachment. The divertor detachment can be achieved easily under an injection rate of B powder in a reasonable range. This study suggests that the impurity B has a promising potential application in future tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Transients following the loss of detonation confinement

We present a theory for the evolution of a one-dimensional, steady-state detonation reaction zone to a two-dimensional reaction zone, when the explosive experiences a sudden loss of side-on confinement as a boundary of the explosive is impulsively withdrawn. Our focus is on condensed-phase explosives, which we describe as having a constant adiabatic gamma equation of state and an irreversible, state-independent reaction rate. We consider two detonation models: (i) the instantaneous reaction heat release Chapman–Jouguet (CJ)-limit and (ii) the spatially resolved reaction heat-release Zel’dovich–von Neumann–Döring (ZND) model, in the limit where only a small fraction of the energy release is resolved (the SRHR-limit). Two competing rarefaction waves are generated by this loss of confinement: (i) a smooth wave coming off the full length of the withdrawn boundary and (ii) a singular fan spreading out from the point where the detonation shock and the withdrawn boundary meet. For the CJ-limit, in all cases the singular rarefaction fan eventually dominates the competition to control the steady-state behaviour. For the SRHR-limit, the spatially resolved heat release moderates this competition. When the withdrawal speed is fast, the rarefaction fan dominates; when the withdrawal speed is slower, the smooth rarefaction eventually dominates, although the flow features a fan at early times. By examining the mathematical properties of the steady two-dimensional fan-based solution, we set down a mechanism for this transition in behaviours.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Ultrafast Proton-Coupled Electron Transfer Reactions at Unit Quantum Yield

Proton-coupled electron transfer (PCET) reactions mediate essential biological energy-conversion processes, yet dynamical experiments that distinguish concerted electron/proton motion from sequential electron-transfer/proton-transfer pathways are unprecedented on ultrafast time scales. Here we report a tightly coupled donor–spacer–acceptor assembly, NDI-Sp-PhOH/BI, that enables direct interrogation of light-triggered and ultrafast PCET dynamics. Photoexcitation of the naphthalene diimide chromophore drives charge separation forming NDI radical anion and benzimidazolium phenoxy radical (PhO●/BIH+) products with a 440 fs time constant, followed by thermal charge recombination on a 5 ps time scale. Transient visible/near-infrared and mid-infrared spectroscopies independently track electron and proton motion and reveal coincident formation and decay of the charge-separated PCET products, excluding detectable phenol radical cation or phenoxide intermediates expected for sequential electron transfer-proton transfer (ET-PT) pathways. Surface-hopping quasiclassical trajectory simulations demonstrate rapid proton relocation coupled to evolution from locally excited to charge-transfer states, congruent with a concerted mechanism. These combined spectroscopic and computational results establish NDI-Sp-PhOH/BI as an archetype for ultrafast, concerted PCET occurring with unit quantum yield; further, because this platform provides distinct electronic and vibrational spectroscopic handles in its ground, electronically excited, and charge-separated states, it provides new opportunities to characterize mechanistic crossover in biomimetic PCET systems.

10 SYNTHETIC FUELS↗

DOE OSTI2020

Characterizing Subsiding Shells in Shallow Cumulus Using Doppler Lidar and Large‐Eddy Simulation

Abstract The existence of subsiding shells on the periphery of shallow cumulus clouds has major implications concerning the parameterization of shallow convection, with the mass exchange between the shell and cloudy air representing a significant deviation from the commonly used bulk‐plume parameterization. We examine the structure and frequency of subsiding shells in shallow cumulus convection using Doppler lidars at the Atmospheric Radiation Measurement Southern Great Plains facility in the central United States and at the Jülich ObservatorY for Cloud Evolution in western Germany. Doppler lidar indicates that the vertical subsiding shell extent is asymmetric, while shell width is typically ~100 m. Large‐eddy simulation can reasonably simulate the observed shell structure using a grid spacing of 10 m and suggests that much of the observed asymmetry is not a result of transient cloud evolution.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Deciphering electrocatalysts with multimodal operando approaches

Here, the electrocatalytic processes of a copper catalyst during nitrate electroreduction are unveiled by correlated operando microscopy and spectroscopy. Catalysts are vital to the modern chemical industry, yet their development has largely relied on trial-and-error approaches. Optimizing catalysts requires a fundamental understanding of their structure–chemical property behaviour under operational conditions. However, operando characterization remains challenging, especially for reactions occurring in the complex and dynamic liquid environments of electrochemical systems. Over the past decade, the rapid development of in situ and operando environmental transmission electron microscopy (ETEM) and microelectromechanical system (MEMS)-based closed-cell holders, enabling environmental studies within the vacuum environment of transmission electron microscopy (TEM), has substantively advanced understanding of heterogeneous catalysis, notably for gas-phase reactions. In situ ETEM enables the direct observation of the catalyst evolution in terms of structure, morphology and chemical state at the nano-to-atomic scale, providing insights into their correlation with catalytic performance.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗

DOE OSTI2016

Planck 2015 results: XIV. Dark energy and modified gravity

For this research, we study the implications of Planck data for models of dark energy (DE) and modified gravity (MG) beyond the standard cosmological constant scenario. We start with cases where the DE only directly affects the background evolution, considering Taylor expansions of the equation of state w(a), as well as principal component analysis and parameterizations related to the potential of a minimally coupled DE scalar field. When estimating the density of DE at early times, we significantly improve present constraints and find that it has to be below ~2% (at 95% confidence) of the critical density, even when forced to play a role for z < 50 only. We then move to general parameterizations of the DE or MG perturbations that encompass both effective field theories and the phenomenology of gravitational potentials in MG models. Lastly, we test a range of specific models, such as k-essence, f(R) theories, and coupled DE. In addition to the latest Planck data, for our main analyses, we use background constraints from baryonic acoustic oscillations, type-Ia supernovae, and local measurements of the Hubble constant. We further show the impact of measurements of the cosmological perturbations, such as redshift-space distortions and weak gravitational lensing. These additional probes are important tools for testing MG models and for breaking degeneracies that are still present in the combination of Planck and background data sets. All results that include only background parameterizations (expansion of the equation of state, early DE, general potentials in minimally-coupled scalar fields or principal component analysis) are in agreement with ΛCDM. Finally, when testing models that also change perturbations (even when the background is fixed to ΛCDM), some tensions appear in a few scenarios: the maximum one found is ~2σ for Planck TT+lowP when parameterizing observables related to the gravitational potentials with a chosen time dependence; the tension increases to, at most, 3σ when external data sets are included. It however disappears when including CMB lensing.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

The charge imbalance in ultracold plasmas

Ultracold plasmas are regarded as quasineutral but not strictly neutral. The results of charge imbalance in the expansion of ultracold plasmas are reported. The calculations are performed by a full molecular-dynamics simulation. The details of the electron velocity distributions are calculated without the assumption of electron global thermal equilibrium and Boltzmann distribution. Spontaneous evolutions of the charge imbalance from the initial states with perfect neutrality are given in the simulations. The expansion of outer plasma slows down with the charge imbalance. The influences of plasma size and parameters on the charge imbalance are discussed. The radial profiles of electron temperature are given for the first time, and the self-similar expansion can still occur even if there is no global thermal equilibrium. The electron disorder induced heating is also found in the simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗