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DOE OSTI2022

Modeling impacts of ice-nucleating particles from marine aerosols on mixed-phase orographic clouds during 2015 ACAPEX field campaign

Abstract. A large fraction of annual precipitation over the western United States comes from wintertime orographic clouds associated with atmospheric rivers (ARs). Transported African and Asian dust and marine aerosols from the Pacific Ocean may act as ice-nucleating particles (INPs) to affect cloud and precipitation properties over the region. Here we explored the effects of INPs from marine aerosols on orographic mixed-phase clouds and precipitation at different AR stages for an AR event observed during the 2015 ACAPEX field campaign under low dust (<0.02 cm−3) conditions. Simulations were conducted using the chemistry version of the Weather Research and Forecasting Model coupled with the spectral-bin microphysics at 1 km grid spacing, with ice nucleation connected with dust and marine aerosols. By comparing against airborne and ground-based observations, accounting for marine INP effects improves the simulation of AR-precipitation. The marine INPs enhance the formation of ice and snow, leading to less shallow warm clouds but more mixed-phase and deep clouds, as well as to a large spillover effect of precipitation after AR landfall. The responses of cloud and precipitation to marine INPs vary with the AR stages, with more significant effects before AR landfall and post-AR than after AR landfall, mainly because the moisture and temperature conditions change with the AR evolution. This work suggests weather and climate models need to consider the impacts of marine INPs since their contribution is notable under low dust conditions despite the much lower relative ice nucleation efficiency of marine INPs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Coupled magnetostructural continuum model for multiferroic BiFeO 3

Here, a continuum approach to study magnetoelectric multiferroic BiFeO 3 (BFO) is proposed. Our modeling effort marries the ferroelectric (FE) phase field method and micromagnetic simulations to describe the entire multiferroic order parameter sector (polarization, oxygen antiphase tilts, strain, and magnetism) self-consistently on the same time- and length scale. In this paper, we discuss our choice of FE and magnetic energy terms and demonstrate benchmarks against known behavior. We parametrize the lowest order couplings of the structural distortions against previous predictions from density functional theory calculations giving access to simulations of the FE domain wall (DW) topology. This allows us to estimate the energetic hierarchy and thicknesses of the numerous structural DWs. We then extend the model to the canted antiferromagnetic order and demonstrate how the FE domain boundaries influence the resulting magnetic DWs. We also highlight some capabilities of this model by providing two examples relevant for applications. We demonstrate spin-wave transmission through the multiferroic domain boundaries which identify rectification in qualitative agreement with recent experimental observations. As a second example of application, we model fully dynamical magnetoelectric switching, where we find a sensitivity on the Gilbert damping with respect to switching pathways. We envision that this modeling effort will set the basis for further work on properties of arbitrary 3D nanostructures of BFO (and related multiferroics) at the mesoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Deconfinement phase transition in a finite volume in the presence of massive particles

We study the QCD deconfinement phase transition from a hadronic gas to a Quark-Gluon Plasma, in the presence of massive particles. Especially, the influence of some parameters as the finite volume, finite mass, flavors number N{sub f} on the transition point and on the order of the transition is investigated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗

DOE OSTI2019

Phase space quantum–classical hybrid model

Highlights: •Semiclassical model including back-action reaction beyond mean-field approximation. •Quantum–classical hybridization holds for all times as well as all intensities. •Wigner–Weyl phase-space correspondence mixing quantum with classical systems. -- Abstract: In this work we provide a complete model of semiclassical theories by including back-reaction and correlation into the picture. We specially aim at the interaction between light and a two-level atom, and we also illustrate it via the coupling of two harmonic oscillators. Quantum and classical systems are treated on the same grounds via the Wigner–Weyl phase-space correspondence of the quantum theory. We show that this model provides a suitable mixture of the quantum and classical degrees of freedom, including the fact that the evolution transfers nonclassical features to the classical subsystem and nonquantum behaviour to the quantum subsystem. In that sense, we can no longer distinguish between classical and quantum variables and we need to talk about a hybrid model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Charge Order of Strongly Bounded Electron Pairs on the Triangular Lattice: the Zero-Bandwidth Limit of the Extended Hubbard Model with Strong Onsite Attraction

The inhomogeneous distribution of charged particles is known as charge-order phenomena. Recent experimental studies of (quasi-) two-dimensional materials found different ordered patterns on the triangular lattice. In this work, the preliminary studies of the extended Hubbard model (with the intersite Coulomb density-density repulsion) in the atomic limit on the triangular lattice are presented. The model is investigated within the mean-field approach that treats the onsite term exactly. The finite temperature phase diagrams including metastable phases and some characteristics of the model are determined for the limit of strong onsite attraction. It is shown that in the limit considered all transitions between stable phases are discontinuous (for fixed chemical potential), which is totally different from the model on the alternate lattices. Continuous transitions between metastable phases are also found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

The influence of cooling rates on strain phase diagrams and domain structures of ferroelectric thin films: A case study of PbTiO 3

Strain engineering has been established as an effective approach to control phase equilibria, domain configurations, and functional properties of ferroelectric thin films. Temperature-strain phase diagrams have been used as powerful tools for providing insights into strain engineering. However, almost all existing phase diagrams established using the phase-field approach assume quenching conditions without considering actual cooling rates during the post-deposition annealing process of ferroelectric thin films. Within this work, we systematically investigate the influence of cooling rates on domain structures and the strain-phase diagram of ferroelectric thin films using phase-field simulations, taking PbTiO 3 thin films as a model system. We found that both the position of phase boundaries in the strain phase diagrams and the domain morphology are significantly influenced by the cooling rates. It is revealed that while the paraelectric-ferroelectric phase boundary remains invariant, the phase boundaries between single-phase and multi-phase regions tend to shift toward the corresponding multi-phase region as the cool rate reduces. Slow cooling generally leads to more ordered domain structures with increased domain size. Using the obtained equilibrium domain structures, we calculated effective thermal conductivities and found significant variations that can be tuned by the cooling rates. In conclusion, this work reveals an underexplored yet critical impact of cooling rates on phase equilibria and domain structures in ferroelectric thin films, which may inspire further fine-tuning of domains and domain walls in low-dimensional ferroelectrics for multifunctional applications.

Domain structures↗

DOE OSTI2023

Large Eddy Simulation of Gasoline Sprays in a Lagrangian–Eulerian Framework Using the High-Order Spectral Element Method

Predicting the spray evolution using simulations requires accurate modeling of the turbulent gas-phase flow field. Here, in this study, the high-order spectral-element method (SEM), implemented in the code Nek5000, was used to provide highly resolved solutions to the turbulent flow field. Spray modeling capabilities were implemented into the Nek5000 code. The spray is modeled in a Lagrangian–Eulerian (LE) framework, where the liquid is represented by discrete parcels of droplets. The method for coupling liquid and gas in the context of SEM is described, which allows for very fine meshes to be used without affecting the stability of the solution. Large-eddy simulations (LES) of the eight-hole ECN Spray G gasoline injector were conducted. Numerical results are compared against experimental data for liquid penetration, droplet size and gas velocity. The morphology of the multiplume spray is compared against experimental data. The effect of different spray injection inputs is analyzed. It was found that using a plume direction of 33 deg and an injection cone angle of 30 deg produced the best results overall. This work shows the applicability of SEM for spray modeling applications, where use of a high-order flow solver can help us understand the multiplume spray aerodynamics and how it leads to plume collapse under certain conditions. Results also highlight the need for tuning spray input parameters in the LE framework, even when high-fidelity gas flow solutions are possible.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2011

Numerical thermodynamic studies of classical gravitational collapse in 3+1 and 4+1 dimensions

Recent numerical work on the gravitational collapse of a five-dimemsional (5D) [4+1] Yang-Mills instanton has provided numerical evidence that the free energy F=E-TS=E/3 of a 5D Schwarzschild black hole of mass E can be obtained classically via the Lagrangian. Although there is no Hawking radiation, these numerical results suggest that the quantity TS has a classical meaning. We investigate this association for the physically relevant case of 3+1 dimensional collapse. We track numerically the negative of the total Lagrangian -L during the gravitational collapse of a massless scalar field to a Schwarzschild black hole in isotropic coordinates. We show that -L approaches the free energy F=E-TS=E/2 of a four-dimensional Schwarzschild black hole to within 5%. We also show that the matter contribution to the free energy tends towards zero so that the entropy at late stages of the collapse is gravitational in origin. The entropy S makes a negative contribution to the free energy and this feature is observed in our numerical simulation. There is a pronounced dip (negative contribution) in a thin slice just inside the event horizon precisely where the metric field is nonstationary. This is in accord with recent work suggesting black hole entropy is connected with the nonstationary phase space hidden behind the event horizon. We also obtain thermodynamic results for the 5D collapse of a massless scalar field which confirms that previous 5D results are universal and independent of the type of matter undergoing the collapse.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Model for self-polarization and motility of keratocyte fragments.

Computational modeling of cell motility on substrates is a formidable challenge; regulatory pathways are intertwined and forces that influence cell motion are not fully quantified. Additional challenges arise from the need to describe a moving deformable cell boundary. Here, we present a simple mathematical model coupling cell shape dynamics, treated by the phase-field approach, to a vector field describing the mean orientation (polarization) of the actin filament network. The model successfully reproduces the primary phenomenology of cell motility: discontinuous onset of motion, diversity of cell shapes and shape oscillations. The results are in qualitative agreement with recent experiments on motility of keratocyte cells and cell fragments. The asymmetry of the shapes is captured to a large extent in this simple model, which may prove useful for the interpretation of experiments.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Simulating Heisenberg interactions in the Ising model with strong drive fields

The time evolution of an Ising model with large driving fields over discrete time intervals is shown to be reproduced by an effective XXZ-Heisenberg model at leading order in the inverse field strength. For specific orientations of the drive field, the dynamics of the XXX-Heisenberg model is reproduced. Finally, these approximate equivalences, valid above a critical driving field strength set by dynamical phase transitions in the Ising model, are expected to enable quantum devices that natively evolve qubits according to the Ising model to simulate more complex systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2011

Phase Structure of Confining Theories on R{sup 3}xS{sup 1}

Recent work on QCD-like theories on R{sup 3}xS{sup 1} has revealed that a confined phase can exist when the circumference L of S{sup 1} is sufficiently small. Adjoint QCD and double-trace deformation theories with certain conditions are such theories, and we present some new results for their phase diagrams. First we show the connection between the large-L and small-L confined regions in the phase diagram of SU(3) adjoint QCD using Polyakov-Nambu-Jona Lasinio models. Then we consider an SU(2) double-trace deformation theory with adjoint scalars and study conflicts between the Higgs and small-L confined phase.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Theoretical Description of GRB 160625B with Wind-to-ISM Transition and Implications for a Magnetized Outflow

GRB 160625B, one of the brightest bursts in recent years, was simultaneously observed by Fermi and Swift satellites, and ground-based optical telescopes in three different events separated by long periods of time. In this paper, the non-thermal multiwavelength observations of GRB 160625B are described and a transition phase from wind-type-like medium to interstellar medium (ISM) between the early (event II) and the late (event III) afterglow is found. The multiwavelength observations of the early afterglow are consistent with the afterglow evolution starting at ∼150 s in a stellar wind medium, whereas the observations of the late afterglow are consistent with the afterglow evolution in ISM. The wind-to-ISM transition is calculated to be at ∼8×10{sup 3} s when the jet has decelerated, at a distance of ∼1 pc from the progenitor. Using the standard external shock model, the synchrotron and synchrotron self-Compton emission from reverse shock is required to model the GeV γ-ray and optical observations in the early afterglow, and synchrotron radiation from the adiabatic forward shock to describe the X-ray and optical observations in the late afterglow. The derived values of the magnetization parameter, the slope of the fast decay of the optical flash, and the inferred magnetic fields suggest that Poynting flux-dominated jet models with arbitrary magnetization could account for the spectral properties exhibited by GRB 160625B.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

The Coulomb excitations of Bernal bilayer graphene under external fields

We study the field effects on the Coulomb excitation spectrum of Bernal bilayer graphene by using the tight-binding model and the random-phase approximation. The electric field opens the band gap and creates the saddle points, the latter brings about a prominent interband plasmon. On the other hand, the magnetic field induces the dispersionless Landau levels (LLs) that causes the inter-LL plasmons. The two kinds of field-induced plasmon modes can be further tuned by the magnitude of momentum transfer and the field strength. The predicted results may be further validated by the inelastic light-scattering or high-resolution electron-energy-loss spectroscopy (HREELLS)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2010

Attractors, statefinders and observational measurement for chameleonic Brans-Dicke cosmology

We investigate chameleonic Brans-Dicke model applied to the FRW universes. A framework to study stability and attractor solutions in the phase space is developed for the model. We show that depending on the matter field and stability conditions, it is possible to realize phantom-like behavior without introducing phantom filed in the model while the stability is fulfilled and phantom crossing occurs. The statefinder parameters to the model for different kinds of matter interacting with the chameleon scalar field are studied. We also compare our model with present day observations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

Hydrodynamics during the Deconfinement Phase Transition from a Hadronic Gas to a Colorless QGP

The collective flow of hot and dense matter (partonic plasma and hadronic gas) created in an ultra relativistic heavy ion collision can be usually described by hydrodynamics if only the thermalization is achieved and if it can be locally maintained during the subsequent expansion. It requires knowledge of the equation of state, which gives a relation between pressure P, energy density {epsilon}, entropy density s and sound velocityc{sub s}, but no detailed knowledge of the microscopic dynamics. After the study of these hydrodynamical collective observables in a previous work, we investigate in the present work some correlations between them outshining some relevant features of the equation of state and the hydrodynamical expansion of the system undergoing a deconfinement phase transition from hadronic gas to colorless quark gluon plasma. We also investigate the finite volume effect on the collective dynamical evolution of the system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Z 2 topological order and first-order quantum phase transitions in systems with combinatorial gauge symmetry

We study a generalization of the two-dimensional transverse-field Ising model, combining both ferromagnetic and antiferromagnetic two-body interactions, that hosts exact global and local Z 2 gauge symmetries. Using exact diagonalization and stochastic series expansion quantum Monte Carlo methods, we confirm the existence of the topological phase in line with previous theoretical predictions. Our simulation results show that the transition between the confined topological phase and the deconfined paramagnetic phase is of first order, in contrast to the conventional Z 2 lattice gauge model in which the transition maps onto that of the standard Ising model and is continuous. We further generalize the model by replacing the transverse field on the gauge spins with a ferromagnetic X X interaction while keeping the local gauge symmetry intact. We find that the Z 2 topological phase remains stable, while the paramagnetic phase is replaced by a ferromagnetic phase. The topological-ferromagnetic quantum phase transition is also of first order. For both models, we discuss the low-energy spinon and vison excitations of the topological phase and their avoided level crossings associated with the first-order quantum phase transitions.

2-dimensional systems↗

DOE OSTI2011

Liquid-gas phase transition in hot asymmetric nuclear matter

We use a density-dependent relativistic mean field model to study the properties of nuclear systems at finite temperature. The liquid-gas phase transition of symmetric and asymmetric nuclear matter is discussed. A limiting pressure p{sub lim} for hot asymmetric nuclear matter has been found because of the density dependence of the nucleon-nucleon-{rho} meson coupling. It is found that the liquid-gas phase transition cannot take place if p>p{sub lim}. The binodal surface for this model is addressed. In addition, we calculated the asymmetry parameter dependence of the critical temperature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗