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NASA NTRS1981

Information theory lateral density distribution for Earth inferred from global gravity field

Information Theory Inference, better known as the Maximum Entropy Method, was used to infer the lateral density distribution inside the Earth. The approach assumed that the Earth consists of indistinguishable Maxwell-Boltzmann particles populating infinitesimal volume elements, and followed the standard methods of statistical mechanics (maximizing the entropy function). The GEM 10B spherical harmonic gravity field coefficients, complete to degree and order 36, were used as constraints on the lateral density distribution. The spherically symmetric part of the density distribution was assumed to be known. The lateral density variation was assumed to be small compared to the spherically symmetric part. The resulting information theory density distribution for the cases of no crust removed, 30 km of compensated crust removed, and 30 km of uncompensated crust removed all gave broad density anomalies extending deep into the mantle, but with the density contrasts being the greatest towards the surface (typically + or 0.004 g cm 3 in the first two cases and + or - 0.04 g cm 3 in the third). None of the density distributions resemble classical organized convection cells. The information theory approach may have use in choosing Standard Earth Models, but, the inclusion of seismic data into the approach appears difficult.

Rubincam, D. P.↗

DOE OSTI2024

Determining Exact RANS Operators with the Macroscopic Forcing Method (Final Report)

This report contains a compilation of key results and findings from the ACT project “Determining Exact RANS Operators with the Macroscopic Forcing Method.” The Macroscopic Forcing Method (MFM), a numerical tool for determining closure operators, is used to measure eddy diffusivity moments in Rayleigh-Taylor (RT) instability. It is first applied to low-Atwood 2D RT instability; that work is then extended to 3D RT at different finite Atwood numbers. It is found that nonlocality is important for modeling the mean scalar transport closure operator in RT mixing. Additionally, work is done to improve the statistical convergence of MFM for chaotic problems like RT mixing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Robust finite-temperature many-body scarring on a quantum computer

Mechanisms for suppressing thermalization in disorder-free many-body systems, such as Hilbert space fragmentation and quantum many-body scars, have recently attracted much interest in foundations of quantum statistical physics and potential quantum information processing applications. However, their sensitivity to realistic effects such as finite temperature remains largely unexplored. Here, we have utilized IBM's Kolkata quantum processor to demonstrate an unexpected robustness of quantum many-body scars at finite temperatures when the system is prepared in a thermal Gibbs ensemble. We identify such robustness in the PXP model, which describes quantum many-body scars in experimental systems of Rydberg atom arrays and ultracold atoms in tilted Bose-Hubbard optical lattices. By contrast, other theoretical models which host exact quantum many-body scars are found to lack such robustness and their scarring properties quickly decay with temperature. Our study sheds light on the important differences between scarred models in terms of their algebraic structures, which impacts their resilience to finite temperature. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1994

The coupling between flame surface dynamics and species mass conservation in premixed turbulent combustion

Current flamelot models based on a description of the flame surface dynamics require the closure of two inter-related equations: a transport equation for the mean reaction progress variable, (tilde)c, and a transport equation for the flame surface density, Sigma. The coupling between these two equations is investigated using direct numerical simulations (DNS) with emphasis on the correlation between the turbulent fluxes of (tilde)c, bar(pu''c''), and Sigma, (u'')(sub S)Sigma. Two different DNS databases are used in the present work: a database developed at CTR by A. Trouve and a database developed by C. J. Rutland using a different code. Both databases correspond to statistically one-dimensional premixed flames in isotropic turbulent flow. The run parameters, however, are significantly different, and the two databases correspond to different combustion regimes. It is found that in all simulated flames, the correlation between bar(pu''c'') and (u'')(sub S)Sigma is always strong. The sign, however, of the turbulent flux of (tilde)c or Sigma with respect to the mean gradients, delta(tilde)c/delta(x) or delta(Sigma)/delta(x), is case-dependent. The CTR database is found to exhibit gradient turbulent transport of (tilde)c and Sigma, whereas the Rutland DNS features counter-gradient diffusion. The two databases are analyzed and compared using various tools (a local analysis of the flow field near the flame, a classical analysis of the conservation equation for (tilde)(u''c''), and a thin flame theoretical analysis). A mechanism is then proposed to explain the discrepancies between the two databases and a preliminary simple criterion is derived to predict the occurrence of gradient/counter-gradient turbulent diffusion.

Trouve, A.↗

NASA NTRS1996

Uncertainty and Intelligence in Computational Stochastic Mechanics

Classical structural reliability assessment techniques are based on precise and crisp (sharp) definitions of failure and non-failure (survival) of a structure in meeting a set of strength, function and serviceability criteria. These definitions are provided in the form of performance functions and limit state equations. Thus, the criteria provide a dichotomous definition of what real physical situations represent, in the form of abrupt change from structural survival to failure. However, based on observing the failure and survival of real structures according to the serviceability and strength criteria, the transition from a survival state to a failure state and from serviceability criteria to strength criteria are continuous and gradual rather than crisp and abrupt. That is, an entire spectrum of damage or failure levels (grades) is observed during the transition to total collapse. In the process, serviceability criteria are gradually violated with monotonically increasing level of violation, and progressively lead into the strength criteria violation. Classical structural reliability methods correctly and adequately include the ambiguity sources of uncertainty (physical randomness, statistical and modeling uncertainty) by varying amounts. However, they are unable to adequately incorporate the presence of a damage spectrum, and do not consider in their mathematical framework any sources of uncertainty of the vagueness type. Vagueness can be attributed to sources of fuzziness, unclearness, indistinctiveness, sharplessness and grayness; whereas ambiguity can be attributed to nonspecificity, one-to-many relations, variety, generality, diversity and divergence. Using the nomenclature of structural reliability, vagueness and ambiguity can be accounted for in the form of realistic delineation of structural damage based on subjective judgment of engineers. For situations that require decisions under uncertainty with cost/benefit objectives, the risk of failure should depend on the underlying level of damage and the uncertainties associated with its definition. A mathematical model for structural reliability assessment that includes both ambiguity and vagueness types of uncertainty was suggested to result in the likelihood of failure over a damage spectrum. The resulting structural reliability estimates properly represent the continuous transition from serviceability to strength limit states over the ultimate time exposure of the structure. In this section, a structural reliability assessment method based on a fuzzy definition of failure is suggested to meet these practical needs. A failure definition can be developed to indicate the relationship between failure level and structural response. In this fuzzy model, a subjective index is introduced to represent all levels of damage (or failure). This index can be interpreted as either a measure of failure level or a measure of a degree of belief in the occurrence of some performance condition (e.g., failure). The index allows expressing the transition state between complete survival and complete failure for some structural response based on subjective evaluation and judgment.

Ayyub, Bilal M.↗

NASA NTRS2004

The Search for Young Planetary Systems And the Evolution of Young Stars

The Space Interferometer Mission (SIM) will provide a census of planetary systems by con- ducting a broad survey of 2,000 stars that will be sensitive to the presence of planets with masses as small as approx. 15 Earth masses (1 Uranus mass) and a deep survey of approx. 250 of the nearest, stars with a mass limit of approx.3 Earth masses. The broad survey will include stars spanning a wide range of ages, spectral types, metallicity, and other important parameters. Within this larger context, the Young Stars and Planets Key Project will study approx. 200 stars with ages from 1 Myr to 100 Myr to understand the formation and dynamical evolution of gas giant planets. The SIM Young Stars and Planets Project will investigate both the frequency of giant planet formation and the early dynamical history of planetary systems. We will gain insight into how common the basic architecture of our solar system is compared with recently discovered systems with close-in giant planets by examining 200 of the nearest (less than 150 pc) and youngest (1-100 Myr) solar-type stars for planets. The sensitivity of the survey for stars located 140 pc away is shown in the planet mass-separation plane. We expect to find anywhere from 10 (assuming that only the presently known fraction of stars. 5-7%, has planets) to 200 (all young stars have planets) planetary systems. W-e have set our sensitivity threshold to ensure the detection of Jupiter-mass planets in the critical orbital range of 1 to 5 AU. These observations, when combined with the results of planetary searches of mature stars, will allow us to test theories of planetary formation and early solar system evolution. By searching for planets around pre-main sequence stars carefully selected to span an age range from 1 to 100 Myr, we will learn a t what epoch and with what frequency giant planets are found at the water-ice snowline where they are expected to form. This will provide insight into the physical mechanisms by which planets form and migrate from their place of birth, and about their survival rate. With these data in hand, we will provide data, for the first time, on such important questions as: What processes affect the formation and dynamical evolution of planets? When and where do planets form? What is initial mass distribution of planetary systems around young stars? How might planets be destroyed? What is the origin of the eccentricity of planetary orbits? What is the origin of the apparent dearth of companion objects between planets and brown dwarfs seen in mature stars? The observational strategy is a compromise between the desire to extend the planetary mass function as low as possible and the essential need to build up sufficient statistics on planetary occurrence. About half of the sample will be used to address the "where" and "when" of planet formation. We will study classical T Tauri stars (cTTs) which have massive accretion disks and post- accretion, weak-lined T Tauri stars (wTTs). Preliminary estimates suggest the sample will consist of approx. 30% cTTs and approx. 70% wTTs, driven in part by the difficulty of making accurate astrometric measurements toward objects with strong variability or prominent disks.

Beichman, Charles A.↗

DOE OSTI2025

Diffusion Codes: Self-Correction from Small(er)-Set Expansion with Tunable Non-locality

Optimal constructions of classical LDPC codes can be obtained by choosing the Tanner graph uniformly at random among biregular graphs. We introduce a class of codes that we call ``diffusion codes'', defined by placing each edge connecting bits and checks on some graph, and acting on that graph with a random SWAP network. By tuning the depth of the SWAP network, we can tune a tradeoff between the amount of randomness -- and hence the optimality of code parameters -- and locality with respect to the underlying graph. For diffusion codes defined on the cycle graph, if the SWAP network has depth $\sim Tn$ with $T> n^{2β}$ for arbitrary $β>0$, then we prove that almost surely the Tanner graph is a lossless ``smaller set'' vertex expander for small sets up size $δ\sim \sqrt T \sim n^β$, with bounded bit and check degree. At the same time, the geometric size of the largest stabilizer is bounded by $\sqrt T$ in graph distance. We argue, based on physical intuition, that this result should hold more generally on arbitrary graphs. By taking hypergraph products of these classical codes we obtain quantum LDPC codes defined on the torus with smaller-set boundary and co-boundary expansion and the same expansion/locality tradeoffs as for the classical codes. These codes are self-correcting and admit single-shot decoding, while having the geometric size of the stabilizer growing as an arbitrarily small power law. Our proof technique establishes mixing of a random SWAP network on small subsystems at times scaling with only the subsystem size, which may be of independent interest.

Combinatorics (math.CO)↗

DOE OSTI2026

NanoPSD: A software for automatic detection of Nano-Particle Shape Distribution in electron microscopy images

Accurate quantification of the size and morphology of nanoparticles from electron microscopy (EM) images is essential to understand growth mechanisms, surface reactivity, and functional behavior in nanoscale materials. Manual analysis remains slow, subjective, and difficult to reproduce in large datasets. We introduce NanoPSD (Nano-Particle Shape Distribution), an open-source and fully automated framework for quantitative particle detection and morphology analysis from EM images. NanoPSD integrates adaptive contrast enhancement, polarity-agnostic scale-bar detection, Optical Character Recognition (OCR)-based calibration, and classical segmentation via Otsu thresholding with morphological refinement. Particle contours are used to extract geometric descriptors, including equivalent circular diameter, aspect ratio, circularity, and solidity, enabling automated classification into spherical, rod-like, and aggregate morphologies. The framework supports both single-image and batch processing, generating publication-quality visualizations, LaTeX-ready tables, and structured comma-separated values (CSV) datasets. As a demonstration, we applied NanoPSD to plasma-synthesized nanoparticle samples diagnosed via transmission electron microscopy (TEM). The code produced statistically robust size and morphology distributions spanning a few to tens of nanometers with minimal user supervision. The pipeline demonstrates high reproducibility and scalability, processing large image collections with consistent calibration and output formatting. Its modular design enables seamless integration of future deep-learning-based segmentation models, providing a pathway toward intelligent, data-driven electron microscopy analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Tuning water dissociation at oxide–electrolyte interfaces with electric fields

Understanding how electric fields influence water dissociation at heterogeneous interfaces is crucial for controlling interfacial chemical reactions and advancing next-generation energy technologies. Herein, ab initio–based machine learning simulations show that even small electric field changes can significantly alter the water dissociation fraction at planar TiO 2 –electrolyte interfaces. The resulting free energy difference between undissociated and dissociated interfacial water exhibits a linear dependence on the field change with a slope of 1.97 eÅ, which far exceeds the dissociation-induced dipole change of a water molecule. Employing a machine-learned collective variable to investigate the reaction statistics of thousands of water dissociation/recombination events, we find that small electric field changes exert minor effects on individual reaction energy barriers but significantly influence the populations of local configurations associated with initial states that are most favorable for reactions. These findings elucidate the pronounced impact of electric fields on interfacial water dissociation and reveal a mechanism for electric-field-controlled chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

An engineering model of woven composites based on micromechanics

Composites with three-dimensional woven architectures exhibit large strains to failure when compared to composites made up of the same materials but not with three-dimensional interlocking tows. The fracture mechanics of such three-dimensional architectures is a subject requiring substantial investigation and experimental testing. Classical fracture mechanics concepts (for instance, an isolated defect in a homogeneous body) will not be applicable to the woven fracture test specimen. The use of an isolated singularity to characterize an entire specimen is inadequate when the density of defects is considerable and the material is heterogeneous. Modelling of such a complex system requires a great deal of insight and consideration as well as prudent choices of model sizes to make numerical schemes feasible. The purpose of this manuscript is to review our recently acquired knowledge of damage accumulation in woven composites and to describe a practicable model of the macroscopic behavior in these and other complex composite architectures based on such knowledge. In this manuscript, discussion will be limited to uniaxial compressive loading; considerations of general loading (monotonic and cyclic) will appear in a subsequent manuscript. Our modelling efforts may be briefly described as follows: the composite is subdivided into microstructural elements (microelements) in which the micromechanical modelling is either understood rigorously or can be represented adequately by statistical parameters. There can be microstructural elements for many different types of composite components, such as the various types of warp and weft and matrix for three-dimensional woven composites. The physical dimensions of microelements are made as large as possible while the response within the element can still be represented by a single micromechatlical calculation. The various elements are linked together(sometimes by associating distinct corners and edges, sometimes by superposition) in a pattern which resembles a particular weave architecture. The model can then be loaded in any manner and the linear and nonlinear elastic responses of representative weaves can be calculated. After the elastic regime, the fracture response is determined by monitoring the damage accumulation.

Carter, W. C.↗

DOE OSTI2025

Lanczos algorithm for lattice QCD matrix elements

Recent work [M. L. Wagman, Lanczos, the transfer matrix, and the signal-to-noise problem, .] found that an analysis formalism based on the Lanczos algorithm allows energy levels to be extracted from Euclidean correlation functions with faster ground-state convergence than effective masses, convergent estimators for multiple states from a single correlator, and two-sided error bounds. After filtering out spurious eigenvalues and using outlier-robust estimators within a nested bootstrap framework, Lanczos estimators behave more like multistate fit results than effective masses—but without involving statistical fitting. We extend this formalism to the determination of matrix elements from three-point correlation functions and provide a physical picture of “spurious-state filtering” involving restriction to a Hermitian subspace. We demonstrate similar advantages for matrix elements as for spectroscopy through example applications to noiseless mock-data and (bare) forward matrix elements of the strange scalar current between both ground and excited states with the quantum numbers of the nucleon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Confined and deconfined chaos in classical spin systems

Weakly perturbed integrable many-body systems are typically chaotic, and thermal at late times. However, there are distinct relationships between the timescales for thermalization and chaos. The typical relationship is confined chaos: when trajectories are still confined to regions in phase space with constant conserved quantities (actions), the conjugate angle variables are already unstable. Chaotic instabilities thus far precede thermalization. In a different relationship, which we term deconfined chaos, chaotic instabilities and thermalization occur on the same timescale. We investigate these two qualitatively distinct scenarios through numerical and analytical studies of two perturbed integrable classical spin models: the Ishimori spin chain (confined chaos), and the central spin model with XX interactions (deconfined chaos). We analytically establish (super)-integrability in the latter model in a microcanonical shell. Deconfined chaos emerges through the separation of phase space into large quasi-integrable regions and a thin chaotic manifold. The latter leads to chaos and thermalization on the fastest possible timescale, which is proportional to the inverse perturbation strength. This behavior is reminiscent of the quantum SYK models and strange metals.

Chaotic Dynamics (nlin.CD)↗

DOE OSTI2025

Bootstrap-determined p values in lattice QCD

We present a general method to determine the probability that stochastic Monte Carlo data, in particular those generated in a lattice QCD calculation, would have been obtained were that data drawn from the distribution predicted by a given theoretical hypothesis. Such a probability, or p -value, is often used as an important heuristic measure of the validity of that hypothesis. The proposed method offers the benefit that it remains usable in cases where the standard Hotelling T 2 methods based on the conventional χ 2 statistic do not apply, such as for uncorrelated fits. Specifically, we analyze q 2 , defined as the correlated χ 2 statistic obtained using an arbitrary covariance matrix estimator, and show how to use the bootstrap as a data-driven method to determine the expected distribution of q 2 for a given hypothesis with minimal assumptions. This distribution can then be used to determine the p -value for a fit to the data. We also describe a bootstrap approach for quantifying the impact upon this p -value of estimating population parameters from a single ensemble of N samples. The overall method is accurate up to a 1 / N bias which we do not attempt to quantify. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Isotope effects in supercooled H 2 O and D 2 O and a corresponding-states-like rescaling of the temperature and pressure

Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H 2 O and D 2 O, however, with different temperature dependences for the two isotopes. It is often noted that comparing the properties of the isotopes at two different temperatures (i.e., a temperature shift) approximately accounts for many of the observations—with a temperature shift of 7.2 K in the temperature of maximum density being the most well-known example. However, the physical justification for such a shift is unclear. Motivated by recent work demonstrating a “corresponding-states-like” rescaling for water properties in three classical water models that all exhibit a liquid–liquid transition and critical point, the applicability of this approach for reconciling the differences in the temperature- and pressure-dependent thermodynamic properties of H 2 O and D 2 O is investigated here. Utilizing previously published data and equations-of-state for H 2 O and D 2 O, we show that the available data and models for these isotopes are consistent with such a low temperature correspondence. These observations provide support for the hypothesis that a liquid–liquid critical point, which is predicted to occur at low temperatures and high pressures, is the origin of many of water’s anomalies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Techniques for improved statistical convergence in quantification of eddy diffusivity moments

While recent approaches, such as the macroscopic forcing method (MFM) or Green's function-based approaches, can be used to compute Reynolds-averaged Navier-Stokes closure operators using forced direct numerical simulations, MFM can also be used to directly compute moments of the effective nonlocal and anisotropic eddy diffusivities. The low-order spatial and temporal moments contain limited information about the eddy diffusivity but are often sufficient for quantification and modeling of nonlocal and anisotropic effects. However, when using MFM to compute eddy diffusivity moments, the statistical convergence can be slow for higher-order moments. In this work, we demonstrate that using the same direct numerical simulation (DNS) for all forced MFM simulations improves statistical convergence of the eddy diffusivity moments. We present its implementation in conjunction with a decomposition method that handles the MFM forcing semianalytically and allows for consistent boundary condition treatment, which we develop for both scalar and momentum transport. We demonstrate that for a two-dimensional Rayleigh-Taylor instability case study, using the same DNS for all forced MFM simulations results in convergence with 𝒪⁡(100) simulations rather than 𝒪⁡(1000) simulations. In conclusion, we then demonstrate the impacts of improved convergence on the quantification of the eddy diffusivity.

general physics↗

DOE OSTI2025

Entanglement Cost for Infinite-Dimensional Physical Systems

We prove that the entanglement cost equals the regularized entanglement of formation for any infinite-dimensional quantum state ρ ΑΒ with finite quantum entropy on at least one of the subsystems A or B. This generalizes a foundational result in quantum information theory that was previously formulated only for operations and states on finite-dimensional systems. The extension to infinite-dimensional systems is nontrivial because the conventional tools for establishing both the direct and converse bounds, i.e., strong typicality, monotonicity, and asymptotic continuity, are no longer directly applicable. To address this problem, we construct a new entanglement dilution protocol for infinite-dimensional states implementable by local operations and a finite amount of one-way classical communication (one-way LOCC), using weak and strong typicality multiple times. We also prove the optimality of this protocol among all protocols, even under infinite-dimensional separable operations, by developing an argument based on alternative forms of monotonicity and asymptotic continuity of the entanglement of formation for infinite-dimensional states. Along the way, we derive a new integral representation for the quantum entropy of infinite-dimensional states, which we believe to be of independent interest. Our results allow us to fully characterize an important operational entanglement measure—the entanglement cost—for all infinite-dimensional physical systems.

Complexity↗

NASA NTRS1996

Modelling the Soft X-Ray and EUV Emission in Classical Novae: EUVE and ROSAT Observations of V1974 Cygni

We have conducted an extensive analysis of the observability of Classical Novae with the EUVE Lex/B and Al/Ti/C detectors. Predicted count rates have been computed using optically thin, isothermal plasma models for solar and metal-rich compositions, and hot ONeMg white dwarf model atmospheres. We find EUVE to be quite sensitive to both the EUV and soft X-ray emission emitted by the underlying hot white dwarf during novae outbursts, except for the coolest temperatures with very high intervening hydrogen column density. These results are used to interpret the emission detected during the EUVE all-sky survey of Nova Cygni 1992 (approx. = V1974 Cyg), 279-290 days after visual maximum. We find the best fit to the observed emission from V1974 Cyg arises from a hot ONeMg white dwarf with surface temperature approx. 4 x l0(exp 5) K and a mas of approx. 1.2 solar mass, and derive an interstellar hydrogen column density of approx. 3 x 10(exp 21)/sq cm. Virtually all this emission arises from supersoft X-rays rather than the EUV. We also report the detection of V1974 Cyg with the EUVE Deep Survey detector at 549 days after visual maximum. This observation is compatible with the above properties, indicating that the mechanism responsible for the soft X-ray emission, connected with the underlying white dwarf, had not yet entirely turned off. We also present analysis of a ROSAT PSPC observation which is contemporaneous with the EUVE survey observations; this independently confirms the high column density we derived from the EUVE survey observation. Light curves for the EUVE and ROSAT observations are presented. Statistical tests for variability show that all of these observations are indeed highly variable over various time scales. The EUVE survey data shows one day variations, the EUVE DS data show approx. 30 minute fluctuations, while the ROSAT data vary rapidly on time scales of seconds. The EUVE data shows no periodic variability on any time scale. The implications of the rapid variability are briefly discussed.

Stringfellow, Guy S.↗

DOE OSTI2026

Quantum statistical plasmonic metacrystals

Engineering materials that control quantum many-body dynamics remains challenging, as multiparticle interactions typically produce complex emergent behaviour that is difficult to predict. Here we introduce quantum statistical plasmonic metacrystals, structures in which the multiparticle dynamics mediated by optical near fields produce forbidden quantum statistical bands that enable selective transmission of different types of light. This functionality arises from a plasmonic structure composed of nanoantennas acting as meta-atoms. Multiphoton fields with statistics within the allowed bands propagate without distortion, whereas fields in forbidden bands are suppressed or driven towards the nearest accessible statistical state. We show that these bands are determined by the geometry and collective arrangement of the meta-atoms, providing a deterministic route to engineering quantum statistical transport. This platform establishes a room-temperature quantum material intrinsically sensitive to the quantum coherence of many-body photonic systems, enabling their robust manipulation and transport. Our results have implications for coherence-sensitive photonic materials for energy harvesting and scalable many-body quantum technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗