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At least 379 records · Page 21

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DOE OSTI2026

Vibrational and electronic properties of Np 2 O 5 from experimental spectroscopy and first principles calculations

High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman spectroscopic study of single-crystalline Np 2 O 5 and the first scanning tunneling spectroscopy (STS) measurement on any neptunium-containing material. Hydrothermally synthesized crystals were structurally verified by X-ray diffraction. Raman spectra revealed sharply resolved vibrational features, including previously unreported low-frequency modes. STS measurements revealed a band gap of 1.5 eV. Density functional theory (DFT) enables vibrational mode assignments, reveals neptunium-dominated low-frequency phonons, oxygen-dominated high-frequency modes, and predicts an indirect band gap of 1.68 eV. This predicted value is in excellent agreement with the experimentally measured STS gap. This combined Raman, DFT, and STS approach provides a robust framework for correlating lattice dynamics and electronic structure in actinide materials, providing benchmark data for Np 2 O 5 , and opening new avenues for probing structure–property relationships in complex f-electron materials.

36 - MATERIALS SCIENCE↗

DOE OSTI2026

Rotational coherence dominates early-time dynamics and produces long-time revivals in the S 2 state of azulene

Here, the ultrafast dynamics of azulene have been debated for decades, with reported picosecond decay constants variously attributed to intramolecular vibrational redistribution (IVR), internal conversion, or rotational dephasing. Using polarization- and femtosecond time-resolved resonance-enhanced multiphoton ionization spectroscopy with a nanosecond delay window, we disentangle this long-standing inconsistency and show that the early 2–5 ps decay component arises entirely from the rotational dephasing of an excited-state wavepacket. Identical time constants extracted from the decay of the parallel signal and the rise of the perpendicular signal across multiple vibronic origins provide an unambiguous rotational anisotropy signature, eliminating the need for IVR-based interpretations. Extending the measurement window to 1.3 ns reveals well-structured J-type and C-type rotational coherence revivals in S 2 azulene on top of the well-documented fluorescence decay, demonstrating that both the short- and long-time dynamics contain information about the coherent rotational dynamics. These results show that azulene, and by extension polycyclic aromatic hydrocarbons, can sustain structured rotational coherence deep into the nanosecond regime, positioning PAHs as model systems for quantum-coherent wavepacket dynamics and providing a framework for probing coherence, decoherence, and rotational control in electronically rich molecular systems.

Zhan, Jie [University of Georgia, Athens, GA (Unit↗

DOE OSTI2025

Particle acceleration during classical phase transitions on a spherical lattice

Abstract When compressed, certain lattices undergo phase transitions that may allow nuclei to gain significant kinetic energy. To explore the dynamics of this phenomenon, we develop a methodology to study Coulomb coupled N -body systems constrained to a sphere, as in the Thomson problem. We initialize N total Boron nuclei as point particles on the surface of the sphere, allowing them to equilibrate via Coulomb scattering with a viscous damping term. To simulate a phase transition, we remove N rm particles, forcing the system to rearrange into a new equilibrium. With this model, we consider the Thomson problem as a dynamical system, providing a framework to explore how non-zero temperature affects structural imperfections in Thomson minima. We develop a scaling relation for the average peak kinetic energy attained by a single particle as a function of N and N rm . For certain values of N , we find an order of magnitude energy gain when increasing N rm from 1 to 6. The model may help to design a lattice that maximizes the energy output.

Bachmann, Aidan M. (ORCID:0000000294706404)↗

DOE OSTI2022

Exploring the Effects of Geopolitical Shifts on Global Wildlife Trade

Abstract International wildlife trade is a major driver of species extinction and biological invasions. Anticipating environmental risks requires inferences about trade patterns, which are shaped by geopolitics. Although the future cannot be predicted, scenarios can help deal with the uncertainty of future geopolitical dynamics. We propose a framework for generating and analyzing scenarios based on four geopolitical storylines, distinguished by combinations of international trade barrier strength and domestic law enforcement degree across countries supplying and demanding wildlife. We then use historical data on bird trade to classify countries into geopolitical profiles and confirm that trade barriers and law enforcement allow predicting bird trade patterns, supporting our scenarios’ plausibility and enabling projections for future global bird trade. Our framework can be used to examine the consequences of geopolitical changes for wildlife trade and to advise policy and legislation. Reducing demand for wildlife and ameliorating global inequality are key for curbing trade related risks.

Ribeiro, Joana (ORCID:0000000237555785)↗

DOE OSTI2026

Single pion production and pion propagation in A chilles

We extend the applicability of A chilles (A CHIcagoLand Lepton Event Simulator) by incorporating the single pion production mechanism in a fully exclusive fashion. The electroweak interaction vertex is modeled by combining the state-of-the-art dynamical coupled-channels approach with realistic hole spectral functions, which account for correlations in both the initial target state and the residual spectator system. Final-state interactions are treated using a semiclassical intranuclear cascade that leverages nuclear configurations to determine the correlated spatial distribution of protons and neutrons. The meson-baryon scattering amplitudes used in the cascade are computed within the dynamical coupled-channels framework, consistent with the electroweak vertex. To model pion absorption, we employ the optical potential approach of Oset and Salcedo [Nucl. Phys. A484, 557 (1988).]. As an alternative approach, we explicitly model the production and propagation of resonances which mediate pion-nucleon scattering and pion absorption. We validate our approach against pion-nucleon and pion-nucleus scattering data, and present comparisons with electron- and neutrino-nucleus measurements from e⁢4⁢𝜈, T2K, MINER⁢𝜈⁢A, and MicroBooNE.

Isaacson, Joshua [Michigan State Univ., East Lansi↗

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 OSTI2024

Quasi-Lindblad pseudomode theory for open quantum systems

Here, we introduce a new framework to study the dynamics of open quantum systems with linearly coupled Gaussian baths. Our approach replaces the continuous bath with an auxiliary discrete set of pseudomodes with dissipative dynamics, but we further relax the complete positivity requirement in the Lindblad master equation and formulate a quasi-Lindblad pseudomode theory. We show that this quasi-Lindblad pseudomode formulation directly leads to a representation of the bath correlation function in terms of a complex weighted sum of complex exponentials, an expansion that is known to be rapidly convergent in practice and thus leads to a compact set of pseudomodes. The pseudomode representation is not unique and can differ by a gauge choice. When the global dynamics can be simulated exactly, the system dynamics is unique and independent of the specific pseudomode representation. However, the gauge choice may affect the stability of the global dynamics, and we provide an analysis of why and when the global dynamics can retain stability despite losing positivity. We showcase the performance of this formulation across various spectral densities in both bosonic and fermionic problems, finding significant improvements over conventional pseudomode formulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Formation of transfermium elements in reactions with Pb 208

Within the Langevin framework, we investigate the dynamics of the fusion process for production of transfermium elements in reactions of Ca 48 , Ti 50 , Cr 54 , and Fe 58 with Pb 208 . After the reacting nuclei have made contact, the early dynamical stage is dominated by the dissipation of the initial radial kinetic energy, while the subsequent shape evolution is diffusive. The probability for surmounting the inner barrier and forming a compound system is obtained by simulating the evolution as a Metropolis random walk in a five-dimensional potential-energy landscape. Good agreement with the available data is obtained, especially for the maximal formation probability. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl 3 VSe 4

We explore the microscopic mechanisms of ultralow lattice thermal conductivity ($\kappa_{l}$) in Tl$_{3}$VSe$_{4}$~by combining a first-principles density-functional theory (DFT) based framework of anharmonic lattice dynamics with the Peierls-Boltzmann transport equation (PBTE) for phonons. We include contributions of the three- and four-phonon scattering processes to the phonon lifetimes as well as the temperature-dependent anharmonic renormalization of phonon energies arising from an unusually strong quartic anharmonicity in Tl$_{3}$VSe$_{4}$. In contrast to a recent report by Mukhopadhyay~\etal [\textcolor{blue}{Science 360, 1455 (2018)}] which suggested that a significant contribution to $\kappa_{l}$ arises from random walks among uncorrelated oscillators, we show that particle-like propagation of phonon excitations can successfully explain the experimentally observed ultralow $\kappa_{l}$. Our results are also supported by explicit calculations of the off-diagonal terms of the heat-current operator, which are found to be small and indicate that wave-like tunneling of heat-carrying vibrations is of minor importance. Our results (i) resolve the discrepancy between the theoretical and experimental $\kappa_{l}$, (ii) offer new insights into the minimum $\kappa_{l}$ achievable in \TlVSe, and (iii) highlight the importance of high-order anharmonicity in low-$\kappa_{l}$ systems. The methodology demonstrated here may be used to resolve the discrepancies between the experimentally measured and the theoretically calculated $\kappa_{l}$ in skutterides and perovskites, as well as to understand the glasslike $\kappa_{l}$ in complex crystals with strong anharmonicity, leading towards the goal of rational design of new materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Optimizers for stabilizing likelihood-free inference

A growing number of applications in particle physics and beyond use neural networks as unbinned likelihood ratio estimators applied to real or simulated data. Precision requirements on the inference tasks demand a high-level of stability from these networks, which are affected by the stochastic nature of training. We show how physics concepts can be used to stabilize network training through a physics-inspired optimizer. In particular, the energy conserving descent (ECD) optimization framework uses classical Hamiltonian dynamics on the space of network parameters to reduce the dependence on the initial conditions while also stabilizing the result near the minimum of the loss function. We develop a version of this optimizer known as , which has few free hyperparameters with limited ranges guided by physical reasoning. We apply to representative likelihood-ratio estimation tasks in particle physics and find on average that it out-performs the widely used Adam optimizer. We expect that ECD will be a useful tool for wide array of data-limited problems, where it is computationally expensive to exhaustively optimize hyperparameters and mitigate fluctuations with ensembling.

Monte Carlo methods↗

DOE OSTI2023

HQ-Sim: High-performance State Vector Simulation of Quantum Circuits on Heterogeneous HPC Systems

Quantum circuit simulations are applied in more and more circum- stances as the quantum computing community becomes broader. It helps researchers to evaluate quantum algorithms and relieve the burden of limited quantum computing resources. However, most of the state-of-the-art quantum simulators utilize either CPU or GPU to store and calculate the state vector, which results in resource starvation. Moreover, the maximum number of qubits supported by the simulator is bounded by the memory, since the memory utilization increases exponentially with the number of qubits. In this study, we leverage Heterogeneous computing to utilize both CPU and GPU to store and update state vectors. We also integrate lossy data compression to reduce memory requirements. Specifically, we develop a heterogeneous framework that has a dynamic scheduler to fully utilize the computing resources. We apply lossy compression to chunked state vector to make the maximum number of qubits higher than the regular simulators, the compression also benefits the data movement between CPU and GPU.

Zhang, Boyuan↗

DOE OSTI2026

Pyctos

Pyctos is a concolic testing framework for standard, dynamically-typed Python. Pyctos is able to generate exhaustive test inputs reaching 100% coverage for a subset of pure Python in the absence of type annotations, even where modern fuzzers would fail. Pyctos's underlying reasoning engine is the CVC5 SMT solver, though Z3 is also supported. Pyctos also supports a growing subset of the standard library and some third-party libraries, such as NumPy.

Washbourne, ErickN [Lawrence Livermore National La↗

DOE OSTI2022

Coupled Monte Carlo and thermal-hydraulics modeling of a prismatic gas reactor fuel assembly using Cardinal

Cardinal is a MOOSE application that couples OpenMC Monte Carlo transport and NekRS computational fluid dynamics to the MOOSE framework, closing the neutronics and thermal-fluid gaps in conducting tightly-coupled, high-resolution multiscale and multiphysics analyses. By leveraging MOOSE's interfaces for wrapping external codes, Cardinal overcomes many challenges encountered in earlier multiphysics coupling works, such as file-based I/O or overly-restrictive geometry mapping requirements. In this work, we leverage a subset of the multiphysics interfaces in Cardinal to perform coupling of OpenMC neutron transport, MOOSE heat conduction, and THM thermal-fluids for steady-state modeling of a prismatic gas reactor fuel assembly.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Changing temperature profiles and the risk of dengue outbreaks

As temperatures change worldwide, the pattern and competency of disease vectors will change, altering the global distribution of both the burden of infectious disease and the risk of the emergence of those diseases into new regions. To evaluate the risk of potential summer dengue outbreaks triggered by infected travelers under various climate scenarios, we develop an SEIR-type model, run numerical simulations, and conduct sensitivity analyses under a range of temperature profiles. Our model extends existing theoretical frameworks for studying dengue dynamics by introducing temperature dependence of two key parameters: the mosquito extrinsic incubation period and the lifespan of mosquitoes, which empirical data suggests are both highly temperature dependent. We find that changing temperature significantly alters dengue risk in an inverted U-shape, with temperatures in the range 27-31°C producing the highest risk. As temperatures increase beyond 31°C, the determinants of dengue risk begin to shift from mosquito biting rate and carrying capacity to the duration of the human infectious period, suggesting that changing temperatures not only alter dengue risk but also the potential efficacy of control measures. To illustrate the role of spatial and temporal temperature heterogeneity, we select five US cities where the primary dengue vector, the mosquito Aedes aegypti , has been observed, and which have had dengue cases in the past: Los Angeles, Houston, Miami, Brownsville, and Phoenix. Our analysis suggests that an increase of 3°C leads to an approximate doubling of the risk of dengue in Los Angeles and Houston, but a reduction of risk in Miami, Brownsville, and Phoenix due to extreme heat.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Ab initio calculations of material properties for modeling debris (FY2021 Progress Report)

This report summarizes the work done during the first 6 months of the project “Ab initio calculations of material properties for modeling debris” that is part of the Rapid Response Research (R3) Venture. The main focus for this fiscal year (FY) has been the evaluation of classical interatomic potentials for the description of the condensation of uranium oxides in the regimes relevant to fireball conditions. We also delineate how these functions will be used within the molecular dynamics and Monte Carlo frameworks to compute thermodynamic properties of these materials. These descriptions are to be utilized within continuum modeling formulations to generate a more accurate characterization of the homogeneous nucleation process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Optimizations of a Rectilinear Cooling Channel for a Future Muon Collider

Muon colliders require significant beam cooling to achieve the luminosity needed for high-energy physics experiments. Ionization cooling has emerged as a promising solution. This study optimizes a rectilinear muon cooling channel using a multi-objective optimization framework that integrates beam dynamics simulations. We present novel optimizations of final 6D emittance versus total system length as well as those confirming the theoretical trade-offs between transverse and longitudinal emittance. Our results optimizing all stages of the system simultaneously surpass performance benchmarks reported in the literature, demonstrating possible ways to improve the efficiency of such a cooling system.

Zhang, Aubrey [U. Chicago (main)]↗

DOE OSTI2026

Optimizations of a Rectilinear Cooling Channel for a Future Muon Collider

Zhang, Aubrey [U. Chicago (main)]↗

DOE OSTI2022

Dissipative Floquet Dynamics: from Steady State to Measurement Induced Criticality in Trapped-ion Chains

Quantum systems evolving unitarily and subject to quantum measurements exhibit various types of non-equilibrium phase transitions, arising from the competition between unitary evolution and measurements. Dissipative phase transitions in steady states of time-independent Liouvillians and measurement induced phase transitions at the level of quantum trajectories are two primary examples of such transitions. Investigating a many-body spin system subject to periodic resetting measurements, we argue that many-body dissipative Floquet dynamics provides a natural framework to analyze both types of transitions. We show that a dissipative phase transition between a ferromagnetic ordered phase and a paramagnetic disordered phase emerges for long-range systems as a function of measurement probabilities. A measurement induced transition of the entanglement entropy between volume law scaling and sub-volume law scaling is also present, and is distinct from the ordering transition. The two phases correspond to an error-correcting and a quantum-Zeno regimes, respectively. The ferromagnetic phase is lost for short range interactions, while the volume law phase of the entanglement is enhanced. An analysis of multifractal properties of wave function in Hilbert space provides a common perspective on both types of transitions in the system. Our findings are immediately relevant to trapped ion experiments, for which we detail a blueprint proposal based on currently available platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗