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DOE OSTI2021

Universal Tripartite Entanglement in One-Dimensional Many-Body Systems

Motivated by conjectures in holography relating the entanglement of purification and reflected entropy to the entanglement wedge cross section, we introduce two related non-negative measures of tripartite entanglement g and h. We prove structure theorems which show that states with nonzero g or h have nontrivial tripartite entanglement. We then establish that in one dimension these tripartite entanglement measures are universal quantities that depend only on the emergent low-energy theory. For a gapped system, we argue that either g≠0 and h=0 or g=h=0, depending on whether the ground state has long-range order. For a critical system, we develop a numerical algorithm for computing g and h from a lattice model. We compute g and h for various CFTs and show that h depends only on the central charge whereas g depends on the whole operator content.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2004

Over-Luminous Elliptical Galaxies

We have completed a first draft of a paper on the galaxy group ES03060170, the hottest known fossil group. We have submitted a first draft of the paper but the final completion is delayed due to several issues mentioned by the referee that we wish to revisit and discuss in more detail. The XMM data was combined with Chandra data which allowed a rich set of projects. The paper discusses the north-south elongation which is similar to that of the central dominant galaxy as well as the galaxy distribution. We detect an X-ray "finger" or small tail emanating from the central galaxy to the north, suggesting motion of the galaxy within the elongated gravitational potential. The overall agreement between XMM and Chandra data are excellent (although the XMM data extend to larger radii). Both data sets show a cool core centered on the dominant galaxy. Surprisingly, the temperature maps and detailed spectra indicate that the finger of gas is NOT cool, but has the same temperature as the ambient gas. We extracted surface brightness profiles, deprojected gas density profiles, cooling time profiles, and entropy profiles. There is a sharp discontinuity in gas temperature where the surface brightness profile starts to rise rapidly at 10 kpc. This produces a decrease in the cooling time and the gas entropy within 10 kpc. The central cooling time (within 10 kpc) is less than l0(exp 9) years and falls to almost half that value in the inner 5 kpc. Despite the very short cooling time, we find no evidence (even with the excellent statistics from XMM-Newton) for multi-phased gas, i.e., a cooling flow. We find two "edges" associated with the gas distribution (common in peaked X-ray groups and galaxies). On large scales, the temperature profile is flat and disagrees with the profile predicted by Loken et al. (2003) from detailed numerical simulations. We studied the galaxy distribution within one virial radius. The galaxy concentration associated with the group is detectable only within 0.3 of the virial radius (450 kpc) given the available depth of the optical galaxy catalogs at present. We have derived total mass and gas mass distributions (from the X- ray data) and find the gas fraction approaches a constant 8% (for Ho = 70).

Mushotzky, Richard↗

NASA NTRS1986

Kinetic theory based new upwind methods for inviscid compressible flows

Two new upwind methods called the Kinetic Numerical Method (KNM) and the Kinetic Flux Vector Splitting (KFVS) method for the solution of the Euler equations have been presented. Both of these methods can be regarded as some suitable moments of an upwind scheme for the solution of the Boltzmann equation provided the distribution function is Maxwellian. This moment-method strategy leads to a unification of the Riemann approach and the pseudo-particle approach used earlier in the development of upwind methods for the Euler equations. A very important aspect of the moment-method strategy is that the new upwind methods satisfy the entropy condition because of the Boltzmann H-Theorem and suggest a possible way of extending the Total Variation Diminishing (TVD) principle within the framework of the H-Theorem. The ability of these methods in obtaining accurate wiggle-free solution is demonstrated by applying them to two test problems.

Deshpande, S. M.↗

DOE OSTI2021

Finite-temperature vibrational full configuration interaction

Thermodynamic functions of an ideal molecular gas due to its anharmonic vibrations are evaluated in a wide range of temperature (T) by the vibrational full-configuration-interaction (FCI) method using a quartic force field and a finite number (N) of harmonic-oscillator basis functions along each normal mode. The thermodynamic functions considered are the grand potential (Ω), internal energy (U), and entropy (S). They are compared with those obtained from the Bose–Einstein theory with or without truncation of the harmonic-oscillator basis functions after quantum number N–1. The comparison reveals that the finite-basis-set errors in Ω and U are, respectively, k B Tln(k B T/Nℏω) and k B T per mode in the high-T limit, obscuring anharmonic effects when k B T > ℏω, where ω is the lowest mode frequency. Here, the benchmark data for several low-order perturbation corrections to Ω, U, and S are also obtained as the numerical derivatives of their FCI values with respect to dimensionless perturbation strength, and the domain of T and N in which these data are reliable (for the N → ∞ limits) is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Localization dynamics in a centrally coupled system

In systems in which interactions couple a central degree of freedom and a bath, one would expect signatures of the bath's phase to be reflected in the dynamics of the central degree of freedom. This has been recently explored in connection with many-body localized baths coupled with a central qubit or a single-cavity mode - systems with growing experimental relevance in various platforms. Such models also have an interesting connection with Floquet many-body localization via quantizing the external drive, although this has been relatively unexplored. Here we adapt the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method, a well-known tree tensor network algorithm, to numerically simulate the dynamics of a central degree of freedom, represented by a d-level system (qudit), coupled to a disordered interacting one-dimensional spin bath. ML-MCTDH allows us to reach ≈10 2 lattice sites, a far larger system size than what is feasible with exact diagonalization or kernel polynomial methods. From the intermediate time dynamics, we find a well-defined thermodynamic limit for the qudit dynamics upon appropriate rescaling of the system-bath coupling. The spin system shows similar scaling collapse in the Edward-Anderson spin-glass order parameter or entanglement entropy at relatively short times. At longer timescales, we see slow growth of the entanglement, which may arise from dephasing mechanisms in the localized system or long-range interactions mediated by the central degree of freedom. Similar signs of localization are shown to appear as well with unscaled system-bath coupling.

1-dimensional spin chains↗

DOE OSTI2022

Classification of Ultrasonic Weld Quality using Acoustic Signatures Acquired During Manufacture

Ultrasonic welding is a process is based on generating a solid-state bond between two metals by applying moderate pressure and high intensity sound waves (20-70 kHz frequencies) at their interface. During the solid-state process numerous material, surface, instrument, and environmental factors contribute to bond formation, strength, and durability. The inherent difficulty of measuring and controlling each of these factors has, to date, made predicting bond quality elusive. In this work, a Sonics model MWB20 ultrasonic spot welder with integral base, was used to produce a variety of welds of different metal foils under varying weld conditions. Acoustic measurements were recorded throughout the measurement process. Subsequent analysis of the signals using metrics that approximate the energy dispersed during the weld proved to successfully predict weld quality. Two metrics based on normalized energy differential and Renyi entropy were developed into Python and C++ scripts for direct analysis of weld acoustic data.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Neural network surrogate models for equations of state

Equation of state (EOS) data provide necessary information for accurate multiphysics modeling, which is necessary for fields such as inertial confinement fusion. Here, we suggest a neural network surrogate model of energy and entropy and use thermodynamic relationships to derive other necessary thermodynamic EOS quantities. We incorporate phase information into the model by training a phase classifier and using phase-specific regression models, which improves the modal prediction accuracy. Our model predicts energy values to 1% relative error and entropy to 3.5% relative error in a log-transformed space. Although sound speed predictions require further improvement, the derived pressure values are accurate within 10% relative error. Our results suggest that neural network models can effectively model EOS for inertial confinement fusion simulation applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Fractionalized Excitations Revealed by Entanglement Entropy

Fractionalized excitations develop in many unusual many-body states such as quantum spin liquids, disordered phases that cannot be described using any local order parameter. Also, because these exotic excitations correspond to emergent degrees of freedom, how to probe them and establish their existence is a long-standing challenge. We present a general procedure to reveal the fractionalized excitations using real-space entanglement entropy in critical spin liquids that are particularly relevant to experiments. Furthermore, we show how to use the entanglement entropy to construct the corresponding spinon Fermi surface. Our work defines a new pathway to establish and characterize exotic excitations in novel quantum phases of matter.

2-dimensional systems↗

NASA NTRS1994

The delayed-detonation model of Type Ia supernovae. 2: The detonation phase

The investigation, by use of two-dimensional numerical hydrodynamics simulations, of the 'delayed detonation' mechanism of Khokhlov for the explosion of Type Ia supernovae is continued. Previously we found that the deflagration is insufficient to unbind the star. Expansion shuts off the flame; much of this small production of iron group nuclei occurs at lower densities, which reduces the electron-capture problem. Because the degenerate star has an adiabatic exponent only slightly above 4/3, the energy released by deflagration drives a pulsation of large amplitude. During the first expansion phase, adiabatic cooling shuts off the burning, and a Rayleigh-Taylor instability then gives mixing of high-entropy ashes with low-entropy fuel. During the first contraction phase, compressional heating reignites the material. The burning was allowed to develop into a detonation in these nonspherical models. The detonation grows toward spherical symmetry at late times. At these densities (rho approx. 10(exp 7) to 10(exp 8) g cm(exp -3)), either Ni-56 or nuclei of the Si-Ca group are the dominant products of the burning. The bulk yields are sensitive to the density of the star when the transition to detonation occurs. The relevance of the abundances, velocities, mixing, and total energy release to the theory and interpretation of Type Ia supernovae is discussed.

Arnett, David↗

DOE OSTI2023

An asynchronous parallel high-throughput model calibration framework for crystal plasticity finite element constitutive models

Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering toolboxes that relates microstructures to homogenized materials properties and establishes the structure–property linkages in computational materials science. However, to establish the predictive capability, one needs to calibrate the underlying constitutive model, verify the solution and validate the model prediction against experimental data. Bayesian optimization (BO) has stood out as a gradient-free efficient global optimization algorithm that is capable of calibrating constitutive models for CPFEM. Here in this paper, we apply a recently developed asynchronous parallel constrained BO algorithm to calibrate phenomenological constitutive models for stainless steel 304 L, Tantalum, and Cantor high-entropy alloy.

304L stainless steel↗

NASA NTRS1995

On absorbing boundary conditions for linearized Euler equations by a perfectly matched layer

Recently, Berenger introduced a Perfectly Matched Layer (PML) technique for absorbing electromagnetic waves. In the present paper, a perfectly matched layer is proposed for absorbing out-going two-dimensional waves in a uniform mean flow, generated by linearized Euler equations. It is well known that the linearized Euler equations support acoustic waves, which travel with the speed of sound relative to the mean flow, and vorticity and entropy waves, which travel with the mean flow. The PML equations to be used at a region adjacent to the artificial boundary for absorbing these linear waves are defined. Plane waves solutions to the PML equations are developed and wave propagation and absorption properties are given. It is shown that the theoretical reflection coefficients at an interface between the Euler and PML domains are zero, independent of the angle of incidence and frequency of the waves. As such, the present study points out a possible alternative approach for absorbing out-going waves of the Euler equations with little or no reflection in computation. Numerical examples that demonstrate the validity of the proposed PML equations are also presented.

Hu, Fang Q.↗

DOE OSTI2025

Joining Study for Formed Plate Heat Exchangers (CRADA Final Report)

Plate heat exchangers (PHEs) have been used in numerous industrial applications, such as HVAC systems, power generation, transportation and manufacturing. The performance of plate heat exchangers is frequently undermined by corrosion, fouling, and scaling. These phenomena not only diminish heat transfer efficiency but also lead to increased operational costs, maintenance demands, and reduced equipment lifespan. In this project, the team addressed the widespread challenges of corrosion, fouling, and scaling, and explored alternative material solutions. While commonly used materials like stainless steel and titanium offer notable benefits, they can still experience corrosion under certain operating conditions. The advancement of new materials and surface engineering technologies, such as advanced coating, ceramics, composites materials, and high entropy alloys are promising for can help solve these issues, enable longer lifetime and high performance of plate heat exchangers.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

Joining Study for Formed Plate Heat Exchangers (Final Report)

36 MATERIALS SCIENCE↗

NASA NTRS2018

Nosetip Bluntness Effects on Transition at Hypersonic Speeds: Experimental and Numerical Analysis

The existing database of transition measurements in hypersonic ground facilities has established that the onset of boundary layer transition over a circular cone at zero angle of attack shifts downstream as the nosetip bluntness is increased with respect to a sharp cone. However, this trend is reversed at sufficiently large values of the nosetip Reynolds number, so that the transition onset location eventually moves upstream with a further increase in nosetip bluntness. This transition reversal phenomenon, which cannot be explained on the basis of linear stability theory, was the focus of a collaborative investigation under the NATO STO group AVT-240 on Hypersonic Boundary-Layer Transition Prediction. The current paper provides an overview of that effort, which included wind tunnel measurements in three different facilities and theoretical analysis related to modal and nonmodal amplification of boundary layer disturbances. Because neither first and second-mode waves nor entropy-layer instabilities are found to be substantially amplified to initiate transition at large bluntness values, transient (i.e., nonmodal) disturbance growth has been investigated as the potential basis for a physics based model for the transition reversal phenomenon. Results of the transient growth analysis indicate that stationary disturbances that are initiated within the nosetip or in the vicinity of the juncture between the nosetip and the frustum can undergo relatively significant nonmodal amplification and that the maximum energy gain increases nonlinearly with the nose radius of the cone. This finding does not provide a definitive link between transient growth and the onset of transition, but it is qualitatively consistent with the experimental observations that frustum transition during the reversal regime was highly sensitive to wall roughness, and furthermore, was dominated by disturbances that originated near the nosetip. Furthermore, the present analysis shows significant nonmodal growth of traveling disturbances that peak within the entropy layer and could also play a role in the transition reversal phenomenon.

Freestream Mach Number↗

DOE OSTI2020

A crisis for the verification and validation of turbulence simulations

Three algorithms have been proposed for solution of the Rayleigh–Taylor turbulent mixing problem. They are based upon three different physical principles governing the Euler equations for fluid flow. The principles serve to select the physically relevant solution from among many nonunique solutions. The admissibility principle is in dispute. The three different algorithms, expressing the three physical admissibility principles can be formulated in terms of the three energy dissipation rates or the entropy production rates, as selected by the size of the sub grid scale coefficients. These have maximal values or less than maximal values. The resulting solutions are markedly different. We find strong validation evidence that supports the maximum rate principle, based on a review of prior results and on new results presented here. We review experimental data used for validation and sufficient to discriminate among the three. We present a new analysis of this data. We show that the hypothesized long wave length perturbations in the initial conditions are not significant, so that validation can be based on this data in a straight forward manner. One of the algorithms is labeled direct numerical simulation, but is not, and as a consequence, the two algorithms with less than maximal SGS coefficients are variants of one another. Finally recommendations for the numerical modeling of the deflagration to detonation transition in type Ia supernova are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2001

Vorticity Transport and Wave Emission in the Protoplanetary Nebula

Higher order numerical algorithms (4th order in time, 3rd order in space) are applied to the Euler/Energy equations and are used to examine vorticity transport and wave motion in a non-self gravitating, initially isentropic Keplerian disk. In this talk we will examine the response of the nebula to an isolated vortex with a circulation about equal to the rotation rate of Jupiter. The vortex is located on the 4 AU circle and the nebula is simulated from 1 to 24 AU. We show that the vortex emits pressure-supported density and Rossby-type wave packets before it decays within a few orbits. The acoustic density waves evolve into weak (non entropy preserving) shock waves that propagate over the entire disk. The Rossby waves remain in the vicinity of the initial vortex disturbance, but are rapidly damped. Temporal frequencies and spatial wavenumbers are derived using the simulation data and compared with analytical dispersion relations from the linearized Euler/Energy equations.

Davis, S. S.↗

NASA NTRS2002

Vorticity Transport and Wave Emission In A Protoplanetary Disk

Higher order numerical algorithms (4th order in time, 3rd order in space) are applied to the Euler equations and are used to examine vorticity transport and wave motion in a non-self gravitating, initially isentropic Keplerian disk. In this talk we will examine the response of the disk to an isolated vortex with a circulation about equal to the rotation rate of Jupiter. The vortex is located on the 4 AU circle and the nebula is simulated from 1 to 24 AU. We show that the vortex emits pressure-supported density and Rossby-type wave packets before it decays within a few orbits. The acoustic density waves evolve into weak (non entropy preserving) shock waves that propagate over the entire disk. The Rossby waves remain in the vicinity of the initial vortex disturbance, but are rapidly damped. Temporal frequencies and spatial wavenumbers are derived from the nonlinear simulation data and correlated with analytical dispersion relations from the linearized Euler and energy equations.

Davis, S. S.↗

NASA NTRS2004

Consistent large-eddy simulation of a temporal mixing layer laden with evaporating drops : Part 1. Direct numerical simulation formulation and a priori analysis

This paper is organized as follows. In § 2, we present the DNS formulation. This formulation consists of a set of coupled conservation equations for the gas phase and the liquid phase (i.e. the drops). The coupling describing the interaction between the two phases is provided in the gas-phase conservation equations by source terms. In § 3, we analyse the DNS results; in particular, we evaluate the adopted form of the heat and mass fluxes. The gas-phase LES equations are developed in § 4 and assumptions that may simplify these equations are examined using the DNS database. Thereafter, the contribution of the source terms is examined by considering the budget of the LES equations. The final form of the LES equations are then presented, in which only the SGS fluxes and the FSTs need be modelled. A parallel perspective on the importance of the source terms is presented in § 5, wherein the irreversible entropy production (i.e. the dissipation) expression for two-phase flow with phase change is derived and evaluated for transitional DNS and the filtered flow fields. Models for the FSTs appearing in the LES equations are investigated in § 6, while several constantcoefficient SGS models are proposed and calibrated in § 7. The present study aims to create simple models so that the modelling approach can be validated by means of an SGS models are proposed and calibrated in § 7. The present study aims to create simple models so that the modelling approach can be validated by means of an a posteriori study.

"Okong'o, Nora A.", 'Bellan, Josette↗