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Results for “information entropy”

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NASA NTRS2017

Occurrence of Radio Minihalos in a Mass-Limited Sample of Galaxy Clusters

We investigate the occurrence of radio minihalos-diffuse radio sources of unknown origin observed in the cores of some galaxy clusters-in a statistical sample of 58 clusters drawn from the Planck Sunyaev-Zeldovich cluster catalog using a mass cut (M(sub 500) greater than 6 x 10(exp 14) solar mass). We supplement our statistical sample with a similarly sized nonstatistical sample mostly consisting of clusters in the ACCEPT X-ray catalog with suitable X-ray and radio data, which includes lower-mass clusters. Where necessary (for nine clusters), we reanalyzed the Very Large Array archival radio data to determine whether a minihalo is present. Our total sample includes all 28 currently known and recently discovered radio minihalos, including six candidates. We classify clusters as cool-core or non-cool-core according to the value of the specific entropy floor in the cluster center, rederived or newly derived from the Chandra X-ray density and temperature profiles where necessary (for 27 clusters). Contrary to the common wisdom that minihalos are rare, we find that almost all cool cores-at least 12 out of 15 (80%)-in our complete sample of massive clusters exhibit minihalos. The supplementary sample shows that the occurrence of minihalos may be lower in lower-mass cool-core clusters. No minihalos are found in non-cool cores or "warm cores." These findings will help test theories of the origin of minihalos and provide information on the physical processes and energetics of the cluster cores.

catalogs↗

DOE OSTI2025

Low-Density Parity-Check Codes as Stable Phases of Quantum Matter

Phases of matter with robust ground-state degeneracy, such as the quantum toric code, are known to be capable of robust quantum information storage. Here, we address the converse question: given a quantum error-correcting code, when does it define a stable gapped quantum phase of matter, whose ground-state degeneracy is robust against perturbations in the thermodynamic limit? We prove that a low-density parity-check (LDPC) code defines such a phase, robust against all few-body perturbations, if its code distance grows at least logarithmically in the number of degrees of freedom, and it exhibits “check soundness.” Many constant-rate quantum LDPC expander codes have such properties, and define stable phases of matter with a constant zero-temperature entropy density, violating the third law of thermodynamics. Our results also show that quantum toric-code phases are robust to spatially nonlocal few-body perturbations. Similarly, phases of matter defined by classical codes are stable against symmetric perturbations. In the classical setting, we present improved locality bounds on the quasiadiabatic evolution operator between two nearby states in the same code phase.

quantum error correction↗

NASA NTRS1990

A coordination theory for intelligent machines

A formal model for the coordination level of intelligent machines is established. The framework of the coordination level investigated consists of one dispatcher and a number of coordinators. The model called coordination structure has been used to describe analytically the information structure and information flow for the coordination activities in the coordination level. Specifically, the coordination structure offers a formalism to (1) describe the task translation of the dispatcher and coordinators; (2) represent the individual process within the dispatcher and coordinators; (3) specify the cooperation and connection among the dispatcher and coordinators; (4) perform the process analysis and evaluation; and (5) provide a control and communication mechanism for the real-time monitor or simulation of the coordination process. A simple procedure for the task scheduling in the coordination structure is presented. The task translation is achieved by a stochastic learning algorithm. The learning process is measured with entropy and its convergence is guaranteed. Finally, a case study of the coordination structure with three coordinators and one dispatcher for a simple intelligent manipulator system illustrates the proposed model and the simulation of the task processes performed on the model verifies the soundness of the theory.

Wang, Fei-Yue↗

DOE OSTI2024

The universal thermodynamic properties of extremely compact objects

An extremely compact object (ECO) is defined as a quantum object without horizon, whose radius is just a small distance s outside its Schwarzschild radius. We show that any ECO of mass M in d + 1 dimensions with s << (M/m p ) 2/(d-2)(d+1) lp must have (at leading order) the same thermodynamic properties—temperature, entropy and radiation rates—as the corresponding semiclassical black hole of mass M. An essential aspect of the argument involves showing that the Tolman–Oppenheimer–Volkoff equation has no consistent solution in the region just outside the ECO surface, unless this region is filled with radiation at the (appropriately blueshifted) Hawking temperature. In string theory it has been found that black hole microstates are fuzzballs—objects with no horizon—which are expected to have a radius that is only a little larger than the horizon radius. Thus the arguments of this paper provide a nice closure to the fuzzball paradigm: the absence of a horizon removes the information paradox, and the thermodynamic properties of the semiclassical hole are nonetheless recovered to an excellent approximation.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2009

Core Noise Diagnostics of Turbofan Engine Noise Using Correlation and Coherence Functions

Cross-correlation and coherence functions are used to look for periodic acoustic components in turbofan engine combustor time histories, to investigate direct and indirect combustion noise source separation based on signal propagation time delays, and to provide information on combustor acoustics. Using the cross-correlation function, time delays were identified in all cases, clearly indicating the combustor is the source of the noise. In addition, unfiltered and low-pass filtered at 400 Hz signals had a cross-correlation time delay near 90 ms, while the low-pass filtered at less than 400 Hz signals had a cross-correlation time delay longer than 90 ms. Low-pass filtering at frequencies less than 400 Hz partially removes the direct combustion noise signals. The remainder includes the indirect combustion noise signal, which travels more slowly because of the dependence on the entropy convection velocity in the combustor. Source separation of direct and indirect combustion noise is demonstrated by proper use of low-pass filters with the cross-correlation function for a range of operating conditions. The results may lead to a better idea about the acoustics in the combustor and may help develop and validate improved reduced-order physics-based methods for predicting direct and indirect combustion noise.

Miles, Jeffrey H.↗

DOE OSTI2025

Ab-initio informed cluster dynamics simulation of self- and Xe diffusivity in uranium mononitride under irradiation

Uranium mononitride (UN) is one of the ceramic nuclear fuel alternatives to oxide fuels considered for light water reactor and advanced reactor designs, as it presents significant advantages such as high uranium density (better economics) and high thermal conductivity and melting point (increased safety). Self- and fission gas diffusivities need to be better understood, given that they influence key fuel performance phenomena like swelling and fission gas release. Recently, radiation enhanced diffusivity was investigated in UN by means of cluster dynamics simulations relying on empirical potential-based parameterizations, the reliability of which highly depends on the interatomic potential accuracy. Here, in this work, we refine this approach by determining, using ab-initio calculations, the properties of defect clusters containing vacancies, self-interstitials and Xe impurities. We also consider larger clusters than previous studies. The obtained dataset (formation enthalpies, entropies, and migration barriers) is used to parameterize a cluster dynamics model of mobile clusters, and to calculate the defect cluster concentrations under irradiation. This gives us access to the radiation enhanced self- and fission gas diffusivities. Although the resulting diffusivities are close to the values reported in the literature, we find important qualitative differences in the diffusion mechanisms. Capturing the correct mechanisms is crucial to properly describe the chemistry and fission rate dependence of the model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Dynamical Signatures of Thermotoga maritima Maltose-Binding Proteins Affected by Ligand Binding

Functional segregation among protein isoforms depends on the interplay of their overall structures and the molecular dynamics of these structures. Thermotoga maritima maltose-binding protein (tmMBP) isoforms show size-dependent differential binding of maltose and malto-oligomers while maintaining remarkable fold conservation. This differential behavior needs detailed characterization in native-like aqueous conditions to understand the effects of protein dynamics on ligand binding and recognition. Small-angle neutron scattering (SANS), neutron spin echo (NSE) spectroscopy, and dynamic light scattering (DLS) were used in conjunction with previously published computational molecular dynamics (MD) simulations to understand the dynamic behavior of tmMBPs experimentally. SANS provided information on the overall structure of the molecules, while NSE was used to determine the dynamics in the nanosecond time scale. Both tmMBP2 and tmMBP3 have a bidomain architecture linked with a flexible hinge, with the binding pocket sitting in the cleft between the two domains. tmMBP2 and tmMBP3 showed different solution dynamics, with the translational and rotational components dominating the dynamics of both systems, resulting in a clear differentiation of their diffusion pattern. A faster dynamics component was also observed and was attributed to segmental dynamics. Differences observed between the ligand-free (apo) and ligand-bound (holo) states of the two proteins are attributed to conformational entropy. Our results highlight the intricacies of how structure and dynamics can together shape binding to a repertoire of substrates in structurally similar proteins.

Diffusion↗

DOE OSTI2023

The universality of black hole thermodynamics

The thermodynamic properties of black holes — temperature, entropy and radiation rates — are usually associated with the presence of a horizon. We argue that any extremely compact object (ECO) must have the same thermodynamic properties. Here, quantum fields just outside the surface of an ECO have a large negative Casimir energy similar to the Boulware vacuum of black holes. If the thermal radiation emanating from the ECO does not fill the near-surface region at the local Unruh temperature, then we find that no solution of gravity equations is possible. In string theory, black holes microstates are horizonless quantum objects called fuzzballs that are expected to have a surface ~l p outside r = 2⁢GM; thus the information puzzle is resolved while preserving the semiclassical thermodynamics of black holes.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Monotonic multi-state quantum f -divergences

We use the Tomita–Takesaki modular theory and the Kubo–Ando operator mean to write down a large class of multi-state quantum f-divergences and prove that they satisfy the data processing inequality. For two states, this class includes the (α, z)-Rényi divergences, the f-divergences of Petz, and the Rényi Belavkin-Staszewski relative entropy as special cases. The method used is the interpolation theory of non-commutative Lωp spaces, and the result applies to general von Neumann algebras, including the local algebra of quantum field theory. We conjecture that these multi-state Rényi divergences have operational interpretations in terms of the optimal error probabilities in asymmetric multi-state quantum state discrimination.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Computational Exploration of High Entropy Alloys as Promising Materials for Future Beam Windows

With the ever-increasing demand for high beam power, the currently used beam-intercepting devices (BIDs) such as targets, and beam windows may not be able to handle the high power required for future accelerator complexes or the lifetime may be reduced drastically. As beam power increases, the damage incurred by BIDs, including thermal shock, fatigue, and irradiation damage, also rises. Therefore, it is imperative to design materials that can withstand high beam power for longer lifetimes. High entropy alloys (HEAs) have emerged as potential alternative materials for designing next-generation BIDs. In this study, we primarily focus on materials for developing beam windows for next-generation accelerator complexes. We propose an integrated approach that combines various computational techniques to study and design new materials. Specifically, we use CALPHAD, density functional theory (DFT), and molecular dynamics (MD) to comprehensively investigate the defect properties of suitable HEAs, offering potential alternatives for future beam windows. We begin by scanning the extensive phase space provided by Cr-Mn-V-Ti-Al-Co HEAs, selecting 8 compositions after evaluating approximately 120,000 unique compositions using CALPHAD. We, then employ DFT-informed machine learning techniques to develop force-field parameters. Finally, MD simulations using these developed force-field parameters will be used to study the effects of radiation damage on the defect and mechanical properties of the selected alloys. This research explains the use of the CALPHAD approach and shows how critical modeling (DFT and MD) is in developing novel material such as HEAs. It also highlights the promising role of machine learning in this field. The results from this study will greatly improve the novel materials development to be used in next-generation accelerator components, leading to higher beam power and longer operational times of BIDs.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution

Here, we use two variants of replica-exchange molecular dynamics (MD) simulations, parallel tempering MD and partial replica exchange MD, to probe the minimum free-energy shapes of Ag nanocrystals containing 100–200 atoms in a vacuum, ethylene glycol (EG) solvent, and EG solvent with a PVP polymer containing 100 repeat units. Our simulations reveal a shape intermediate between a Dh and an Ih, a Dh-Ih, that has distinct structural signatures and magic sizes. We find several prominent features associated with entropy: pure FCC nanocrystals are less common than FCC crystals containing stacking faults, and crystals with the minimum potential energy are not always preferred over the range of relevant temperatures. The shapes of the nanocrystals in solution are influenced by the chemical identities of the solution-phase molecules. Comparing Ag nanocrystal shapes in EG to those in an EG+PVP solution, we find more icosahedra in EG and more decahedra in EG+PVP across all of the nanocrystal sizes probed in this study. At certain critical sizes, nanocrystal shapes can change dramatically with the addition and removal of a single atom or with a change in temperature at a fixed size. The information in our study could be useful in efforts to devise processing routes to achieve selective nanocrystal shapes.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Embracing disorder in quantum materials design

Many of the most exciting materials discoveries in fundamental condensed matter physics are made in systems hosting some degree of intrinsic disorder. While disorder has historically been regarded as something to be avoided in materials design, it is often of central importance to correlated and quantum materials. This is largely driven by the conceptual and theoretical ease to handle, predict, and understand highly uniform systems that exhibit complex interactions, symmetries, and band structures. In this Perspective, we highlight how flipping this paradigm has enabled exciting possibilities in the emerging field of high entropy materials, focusing primarily on high entropy oxide and chalcogenide quantum materials. These materials host high levels of cation or anion compositional disorder while maintaining unexpectedly uniform single crystal lattices. The diversity of atomic scale interactions of spin, charge, orbital, and lattice degrees of freedom are found to emerge into coherent properties on much larger length scales. Thus, altering the variance and magnitudes of the atomic scale properties through elemental selection can open new routes to tune global correlated phases, such as magnetism, metal–insulator transitions, ferroelectricity, and even emergent topological responses. The strategy of embracing disorder in this way provides a much broader pallet from which functional states can be designed for next-generation microelectronic and quantum information systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Embracing Disorder in Quantum Materials Design

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Energy migration and scintillation kinetics in compositionally complex (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce single crystal scintillator

It is well-established that compositional tuning through binary admixture can improve scintillation performance in several materials systems, including Ce-activated garnets. Although recent work on ternary or quaternary cation admixture shows promise, the impact of this increased compositional complexity on thermal stability and carrier-defect dynamics has not been addressed. Here, we investigate a compositionally complex garnet, (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce (GYTLAG), grown by the Czochralski method using temperature-dependent photoluminescence (PL), PL decay, and thermoluminescence (TL). PL and PL decay measurements support a thermally activated Tb 3+ -Ce 3+ energy transfer, where Tb 3+ emission dominates below 60 K, but Ce 3+ emission increases from 20-300 K. Thermal quenching of Ce 3+ emission occurs around T 50 = 508 K, with an activation energy of 0.6 eV. TL and wavelength-resolved TL spectra from 20–500 K show that GYTLAG contains similar trap groups to LuAG but with a broader distribution of glow peaks below room temperature, possibly caused by quaternary cation mixing. A combination of dose dependence, partial cleaning and initial rise, and glow curve fitting to a first order continuous Gaussian distribution model are used to understand the contribution of electronic point defects to scintillation decay and afterglow at room temperature. Furthermore, these results inform how increased compositional complexity influences recombination dynamics in garnet scintillators.

Compositionally complex↗

NASA NTRS1992

Algorithmic information theory and the hidden variable question

The admissibility of certain nonlocal hidden-variable theories are explained via information theory. Consider a pair of Stern-Gerlach devices with fixed nonparallel orientations that periodically perform spin measurements on identically prepared pairs of electrons in the singlet spin state. Suppose the outcomes are recorded as binary strings l and r (with l sub n and r sub n denoting their n-length prefixes). The hidden-variable theories considered here require that there exists a recursive function which may be used to transform l sub n into r sub n for any n. This note demonstrates that such a theory cannot reproduce all the statistical predictions of quantum mechanics. Specifically, consider an ensemble of outcome pairs (l,r). From the associated probability measure, the Shannon entropies H sub n and H bar sub n for strings l sub n and pairs (l sub n, r sub n) may be formed. It is shown that such a theory requires that the absolute value of H bar sub n - H sub n be bounded - contrasting the quantum mechanical prediction that it grow with n.

Fuchs, Christopher↗

DOE OSTI2023

Carbon Dioxide Insertion into Rhenium Hydrides as a Probe for the Impact of Solvent on Linear Free Energy Relationships between Thermodynamic and Kinetic Hydricity

The kinetics of CO 2 insertion into electronically different Re( R bpy)(CO) 3 H ( R bpy = 4,4'-R-2,2'- bipyridine; R = OMe, t Bu, Me, H, Br, COOMe, CF 3 ) complexes to form Re( R bpy)(CO) 3 {OC(H)O} compounds were determined in acetone, dimethylacetamide (DMAc), dimethylformamide (DMF), dimethylsulfoxide (DMSO), and 3-methoxypropionitrile (3-MPN) and compared with previous data in acetonitrile (MeCN). The rates of CO 2 insertion for any one complex of the type Re(Rbpy)(CO) 3 H in different solvents correlates with the Dimroth-Reichardt (E T (30)) solvent parameter. Hammett plots in each solvent indicate that insertion reactions are faster for bpy ligands with electron-donating groups. There is, however, no correlation between the slope of the Hammett plot in different solvents and any common solvent parameter. Similarly, the enthalpies and entropies of activation and kinetic isotope effects associated with CO 2 insertion into Re(bpy)(CO) 3 H in different solvents do not correlate with any common solvent parameters. Theoretical calculations were used to determine the relative thermodynamic hydricities of Re( R bpy)(CO) 3 H type complexes in MeCN, acetone, DMF, and DMSO and in each solvent complexes with more electron-donating substituents on the bpy ligand are stronger hydride donors. Linear Free Energy Relationships (LFERs) between calculated thermodynamic and experimental kinetic hydricity, as measured through CO 2 insertion reactions, were observed in MeCN, acetone, DMF, and DMSO. Furthermore, the slopes of the LFERs correlate with the dielectric constant of the solvent. Overall, this work provides fundamental information about the thermodynamics and kinetics of hydride transfer reactions in different solvents, which is valuable for catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Local measures of entanglement in black holes and CFTs

We study the structure and dynamics of entanglement in CFTs and black holes. We use a local entanglement measure, the entanglement contour, which is a spatial density function for von Neumann entropy with some additional properties. The entanglement contour can be calculated in many 1+1d condensed matter systems and simple models of black hole evaporation. We calculate the entanglement contour of a state excited by a splitting quench, and find universal results for the entanglement contours of low energy non-equilibrium states in 2d CFTs. We also calculate the contour of a non-gravitational bath coupled to an extremal AdS _2 2 black hole, and find that the contour only has finite support within the bath, due to an island phase transition. The particular entanglement contour proposal we use quantifies how well the bath’s state can be reconstructed from its marginals, through its connection to conditional mutual information, and the vanishing contour is a reflection of the protection of bulk island regions against erasures of the boundary state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Visualizing temperature-dependent phase stability in high entropy alloys

High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is hindered by the difficulty of navigating stability relationships in high-component spaces. Traditional phase diagrams use barycentric coordinates to represent composition axes, which require ( N – 1) spatial dimensions to represent an N -component system, meaning that HEA systems with N > 4 components cannot be readily visualized. Here, we propose forgoing barycentric composition axes in favor of two energy axes: a formation-energy axis and a ‘reaction energy’ axis. These Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N ≥ 5 component systems. We use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching, and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs.

Chemistry↗