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Results for “equilibrium reconstruction”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Wealth inequality in the prehispanic northern US Southwest: from Malthus to Tyche

Persistent differences in wealth and power among prehispanic Pueblo societies are visible from the late AD 800s through the late 1200s, after which large portions of the northern US Southwest were depopulated. In this paper we measure these differences in wealth using Gini coefficients based on house size, and show that high Ginis (large wealth differences) are positively related to persistence in settlements and inversely related to an annual measure of the size of the unoccupied dry-farming niche. We argue that wealth inequality in this record is due first to processes inherent in village life which have internally different distributions of the most productive maize fields, exacerbated by the dynamics of systems of balanced reciprocity; and second to decreasing ability to escape village life owing to shrinking availability of unoccupied places within the maize dry-farming niche as villages get enmeshed in regional systems of tribute or taxation. We embed this analytical reconstruction in the model of an ‘Abrupt imposition of Malthusian equilibrium in a natural-fertility, agrarian society’ proposed by Puleston et al. (Puleston C, Tuljapurkar S, Winterhalder B. 2014 PLoS ONE 9, e87541 (doi:10.1371/journal.pone.0087541)), but show that the transition to Malthusian dynamics in this area is not abrupt but extends over centuries. This article is part of the theme issue ‘Evolutionary ecology of inequality’.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Surrogate models for plasma displacement and current in 3D perturbed magnetohydrodynamic equilibria in tokamaks

Abstract A numerical database of over one thousand perturbed three-dimensional (3D) equilibria has been generated, constructed based on the MARS-F (Liu et al 2000 Phys. Plasmas 7 3681) computed plasma response to the externally applied 3D field sources in multiple tokamak devices. Perturbed 3D equilibria with the n = 1–4 ( n is the toroidal mode number) toroidal periodicity are computed. Surrogate models are created for the computed perturbed 3D equilibrium utilizing model order reduction (MOR) techniques. In particular, retaining the first few eigenstates from the singular value decomposition (SVD) of the data is found to produce reasonably accurate MOR-representations for the key perturbed quantities, such as the perturbed parallel plasma current density and the plasma radial displacement. SVD also helps to reveal the core versus edge plasma response to the applied 3D field. For the database covering the conventional aspect ratio devices, about 95% of data can be represented by the truncated SVD-series with inclusion of only the first five eigenstates, achieving a relative error (RE) below 20%. The MOR-data is further utilized to train neural networks (NNs) to enable fast reconstruction of perturbed 3D equilibria, based on the two-dimensional equilibrium input and the 3D source field. The best NN-training is achieved for the MOR-data obtained with a global SVD approach, where the full set of samples used for NN training and testing are stretched and form a large matrix which is then subject to SVD. The fully connected multi-layer perceptron, with one or two hidden layers, can be trained to predict the MOR-data with less than 10% RE. As a key insight, a better strategy is to train separate NNs for the plasma response fields with different toroidal mode numbers. It is also better to apply MOR and to subsequently train NNs separately for conventional and low aspect ratio devices, due to enhanced toroidal coupling of Fourier spectra in the plasma response in the latter case.

3D equilibrium↗
NASA NTRS1980

Spinel cataclasites in 15445 and 72435 - Petrology and criteria for equilibrium

The problem of establishing the existence of equilibrium among the coexisting phases in the rock is addressed by presenting petrographic and mineral chemistry data on a new spinel cataclasite from 15445 (clast H) and data more extensive than those previously available on two clasts in 72435. Criteria useful in reconstructing the original petrology of these and other spinel cataclasites are analyzed by considering equilibrium among the different phases, that is, the mono- or polymict nature of these cataclasized samples. Finally, the role of impact processes in disturbing the equilibria is discussed.

Baker, M. B.↗
DOE OSTI2025

Sparse measurement medical CT reconstruction using multi-fused block matching denoising priors

A major challenge for medical X-ray CT imaging is reducing the number of X-ray projections to lower radiation dosage and reduce scan times without compromising image quality. However these under-determined inverse imaging problems rely on the formulation of an expressive prior model to constrain the solution space while remaining computationally tractable. Traditional analytical reconstruction methods like Filtered Back Projection (FBP) often fail with sparse measurements, producing artifacts due to their reliance on the Shannon-Nyquist Sampling Theorem. Consensus Equilibrium, which is a generalization of Plug and Play, is a recent advancement in Model-Based Iterative Reconstruction (MBIR), has facilitated the use of multiple denoisers are prior models in an optimization free framework to capture complex, non-linear prior information. However, 3D prior modelling in a Plug and Play approach for volumetric image reconstruction requires long processing time due to high computing requirement. Instead of directly using a 3D prior, this work proposes a BM3D Multi Slice Fusion (BM3D-MSF) prior that uses multiple 2D image denoisers fused to act as a fully 3D prior model in Plug and Play reconstruction approach. Our approach does not require training and are thus able to circumvent ethical issues related with patient training data and are readily deployable in varying noise and measurement sparsity levels. In addition, reconstruction with the BM3D-MSF prior achieves similar reconstruction image quality as fully 3D image priors, but with significantly reduced computational complexity. We test our method on clinical CT data and demonstrate that our approach improves reconstructed image quality.

Hossain, Maliha [ORNL]↗
DOE OSTI2023

Tracer Particles for Core-collapse Supernova Nucleosynthesis: The Advantages of Moving Backward

Abstract After decades, the theoretical study of core-collapse supernova explosions is moving from parameterized, spherically symmetric models to increasingly realistic multidimensional simulations. However, obtaining nucleosynthesis yields based on such multidimensional core-collapse supernova simulations is not straightforward. Frequently, tracer particles are employed. Tracer particles may be tracked in situ during the simulation, but often they are reconstructed in a post-processing step based on the information saved during the hydrodynamic simulation. Reconstruction can be done in a number of ways, and here we compare the approaches of backward and forward integration of the equations of motion to the results based on inline particle trajectories. We find that both methods agree reasonably well with the inline results for isotopes for which a large number of particles contribute. However, for rarer isotopes that are produced only by a small number of particle trajectories, deviations can be large. For our setup, we find that backward integration leads to better agreement with the inline particles by more accurately reproducing the conditions following freeze-out from nuclear statistical equilibrium, because the establishment of nuclear statistical equilibrium erases the need for detailed trajectories at earlier times. Based on our results, if inline tracers are unavailable, we recommend backward reconstruction to the point when nuclear statistical equilibrium was last applied, with an interval between simulation snapshots of at most 1 ms for nucleosynthesis post-processing.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2017

3D Material Response Analysis of PICA Pyrolysis Experiments

Primarily interested in improving ablation modeling for use in inverse reconstruction of flight environments on ablative heat shields. Ablation model is essentially a component of the heat flux sensor, so model uncertainties lead to measurement uncertainties. Non-equilibrium processes have been known to be significant in low density ablators for a long time, but increased accuracy requirements of the reconstruction process necessitates incorporating this physical effect. Attempting to develop a pyrolysis model for implementation in material response based on the PICA data produced by Bessire and Minton. Pyrolysis gas species molar yields as a function of temperature and heating rate. Several problems encountered while trying to fit Arrhenius models to the data led to further investigation of the experimental setup.

Oliver, Brandon A.↗
DOE OSTI2021

Understanding Reaction Networks through Controlled Approach to Equilibrium Experiments Using Transient Methods

We report a combined experimental/theoretical approach to studying heterogeneous gas/solid catalytic processes using low-pressure pulse response experiments achieving a controlled approach to equilibrium that combined with quantum mechanics (QM)-based computational analysis provides information needed to reconstruct the role of the different surface reaction steps. We demonstrate this approach using model catalysts for ammonia synthesis/decomposition. Polycrystalline iron and cobalt are studied via low-pressure TAP (temporal analysis of products) pulse response, with the results interpreted through reaction free energies calculated using QM on Fe-BCC(110), Fe-BCC(111), and Co-FCC(111) facets. In TAP experiments, simultaneous pulsing of ammonia and deuterium creates a condition where the participation of reactants and products can be distinguished in both forward and reverse reaction steps. This establishes a balance between competitive reactions for D* surface species that is used to observe the influence of steps leading to nitrogen formation as the nitrogen product remains far from equilibrium. Here, the approach to equilibrium is further controlled by introducing delay timing between NH 3 and D 2 which allows time for surface reactions to evolve before being driven in the reverse direction from the gas phase. The resulting isotopic product distributions for NH 2 D, NHD 2 , and HD at different temperatures and delay times and NH 3 /D 2 pulsing order reveal the role of the N 2 formation barrier in controlling the surface concentration of NH x * species, as well as providing information on the surface lifetimes of key reaction intermediates. Conclusions derived for monometallic materials are used to interpret experimental results on a more complex and active CoFe bimetallic catalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

The Dos and Don'ts of how to Build a Planet, Using the Moon as an Example

The bulk chemical compositions of planets may yield important clues concerning planetary origins. Failing that, bulk compositions are still important, in that they constrain calculation of planetary mineralogies and also constrain the petrogenesis of basaltic magmas. In the case of the Earth, there is little or no debate about the composition of the Earth's upper mantle. This is because our sample collections contain peridotitic xenoliths of that mantle. The most fertile of these are believed to have been little modified from their primary compositions. Using these samples and chondritic meteorites as a starting point, small perturbations on the compositions of existing samples allow useful reconstruction of the bulk silicate Earth (BSE). Elsewhere, I have argued that the next simplest case is the Eucrite Parent Body (EPB). Reconstructions based on Sc partitioning indicate that the EPB can be well approximated by a mixture of 20% eucrite and 80% equilibrium olivine. This leads to a parent body that is similar to CO (or devolatilized CM) chondrites. Partial melting experiments on CM chondrites confirm this model, because the residual solids in these experiments are dominated by olivine with minor pigonite [3]. The most difficult bodies to reconstruct are those that have undergone the most differentiation. Both the Moon and Mars may have passed through a magma ocean stage. In any event, lunar and martian basalts, unlike eucrites, were not derived from undifferentiated source regions. Reconstructions are primarily based on compositional trends within the basalts themselves with some critical assumptions: (i) Refractory lithophile elements (Ca, Al, REE, actinides) are presumed to be in chondritic relative abundances; and (ii) some major element ratio is believed to exist in a chondritic ratio (e.g., Mg/Si, Mg/Al). The most commonly used parameter is Mg/Si.

Jones, J. H.↗
DOE OSTI2021

Intrinsic and induced quantum quenches for enhancing qubit-based quantum noise spectroscopy

Quantum sensing protocols that exploit the dephasing of a probe qubit are powerful and ubiquitous methods for interrogating an unknown environment. They have a variety of applications, ranging from noise mitigation in quantum processors, to the study of correlated electron states. Here, we discuss a simple strategy for enhancing these methods, based on the fact that they often give rise to an inadvertent quench of the probed system: there is an effective sudden change in the environmental Hamiltonian at the start of the sensing protocol. These quenches are extremely sensitive to the initial environmental state, and lead to observable changes in the sensor qubit evolution. We show how these new features give access to environmental response properties. This enables methods for direct measurement of bath temperature, and for detecting non-thermal equilibrium states. We also discuss how to deliberately control and modulate this quench physics, which enables reconstruction of the bath spectral function. Extensions to non-Gaussian quantum baths are also discussed, as is the application of our ideas to a range of sensing platforms (e.g., nitrogen-vacancy (NV) centers in diamond, semiconductor quantum dots, and superconducting circuits).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Off-Equilibrium Reactivity of Boron-Enriched Metal Diboride Surfaces in Electroreduction Conditions

Boron-based materials, featuring B-dependent reactivity and diverse phases, are emerging as promising catalyst systems. However, the catalytic mechanism on many borides remains poorly understood due to complex surface reconstructions under reaction conditions. Here, we investigate the MoB 2 surface in conditions of hydrogen evolution reaction in acidic media, using grand canonical global optimization, grand canonical density functional theory, ab initio molecular dynamics, free energy surface sampling, and an analytical model for electrochemical barrier evaluation. We propose a boron-enrichment strategy to tune the surface reactivity of the hexagonal face of MoB 2 . We reveal the dynamic nature of the B-enriched surface under H coverage and kinetic trapping of the system in the metastable regime with an extensive examination of the deactivation pathways. The metastable center B site on B-enriched surfaces, featuring buckled-up configuration and a usual relaxation effect, is found to be highly active toward HER via the Volmer–Heyrovsky mechanism. In conclusion, this work demonstrates how off-equilibrium behaviors can arise from the interplay between adsorbate coverage and surface reconstruction on a seemingly simple surface, and we present a theoretical framework and computational workflows to address these behaviors, along with other realistic complexities, in kinetics simulations.

Adsorption↗
NASA NTRSDate not supplied

High-Fidelity Simulations of HyMETS Arc-Jet Flows for PICA-N Modeling

Arc-jet testing is a fundamental tool in the screening of thermal protection systems under atmospheric entry conditions. In this work, high-fidelity computational fluid dynamics simulations coupled with machine learning methods for the Hypersonic Materials Environmental Test System arc-jet facility have been carried out. This effort improves the MEDLI-2 data reconstruction fidelity by understanding the impact of the NuSil coating over the PICA thermocouple plugs. Thermochemical non-equilibrium models are employed to simulate the flows inside the arc-jet nozzle and chamber and machine learning techniques are used to calibrate the arc-jet inflow conditions. The material response is simulated with the recession and in-depth numerical results compared to experimental measurements.

STMD↗
DOE OSTI2021

A Consensus Equilibrium Approach for 3-D Land Seismic Shots Recovery

Physical and budget constraints often result in inadequate sampling for accurate subsurface imaging. Preprocessing approaches, such as missing trace interpolation, are typically employed to enhance seismic data in such cases. The compressed sensing (CS) framework has been applied for modeling missing seismic data, which is estimated by sparsity-based computational algorithms. While existing work mainly focuses on recovering missing traces resulting from receiver subsampling, source subsampling has greater economical advantages, as sources are more expensive than receivers. Moreover, stronger image models different from sparsity have not been explored for source recovery. This work presents a consensus equilibrium (CE) approach to recover missing seismic shots, which enables to incorporate various regularization operators modeling different data priors. Here, simulation results from a real 3-D land seismic dataset demonstrate that the CE approach provides more accurate estimations of the linear and hyperbolic events in the recovered shots, compared with pure sparsity-based reconstructions.

58 GEOSCIENCES↗
DOE OSTI2021

Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions

Phonons are important carriers of energy and information in many cryogenic devices used for quantum information science and in fundamental physics experiments such as dark matter detectors. In these systems phonon behavior can be dominated by interfaces, hence there is increasing demand for a more detailed understanding of interfacial phonon transport in relevant material systems. Previous studies have focused on understanding thermal transport over the entire phonon spectrum at and above room temperature. At ultra-low temperatures, however, knowledge is missing regarding athermal phonon behavior due to the challenge in modeling the extreme conditions in micro-scale, heterogeneous cryogenic systems, as well as extracting single-phonon information from a large ensemble. In this work, we delineate interfacial phonon transport using a combination of classical molecular dynamics (MD) and phonon wave packet simulations, to illustrate the consistency and differences between the ensemble- and single-phonon dynamics. We consider three single-crystal Si surface reconstructions --- (1×1), (v3×v3) and (7×7) --- and model both experimentally observed Si(1×1)/Al interfaces and hypothesized Si(v3×v3)/Al and Si(7×7)/Al interfaces. The overall interfacial thermal conductance calculated from non-equilibrium MD shows that for the Si(1×1)/Al system, the presence of Al twin grain boundaries can hinder phonon transport and reduce thermal conductance by 2--12% relative to single-crystal Al; whereas the Si (v3×v3) and (7×7) reconstructions can enhance it by 6--19%. Normal mode decomposition reveals that both the increase and decrease in conductance are related to inelastic phonon scattering. Single-phonon wave packet simulations show results consistent with NEMD, while further suggesting that phonon polarization conversion is significant even when elastic transmission dominates, and that the interfacial structures have anisotropic impacts on atomic vibrations along different lattice directions. Our findings suggest alternative perspectives in achieving selective phonon transport through controlling interfacial structures of materials with atomically-precise fabrication techniques, and that the phonon wave packet formalism is a potentially powerful method for developing a detailed understanding of non-equilibrium phenomena in the low-temperature limit.

Lu, Zexi↗
NASA NTRS2013

Microscopic Simulation and Macroscopic Modeling for Thermal and Chemical Non-Equilibrium

This paper deals with the accurate microscopic simulation and macroscopic modeling of extreme non-equilibrium phenomena, such as encountered during hypersonic entry into a planetary atmosphere. The state-to-state microscopic equations involving internal excitation, de-excitation, dissociation, and recombination of nitrogen molecules due to collisions with nitrogen atoms are solved time-accurately. Strategies to increase the numerical efficiency are discussed. The problem is then modeled using a few macroscopic variables. The model is based on reconstructions of the state distribution function using the maximum entropy principle. The internal energy space is subdivided into multiple groups in order to better describe the non-equilibrium gases. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients. The modeling is completely physics-based, and its accuracy depends only on the assumed expression of the state distribution function and the number of groups used. The model makes no assumption at the microscopic level, and all possible collisional and radiative processes are allowed. The model is applicable to both atoms and molecules and their ions. Several limiting cases are presented to show that the model recovers the classical twotemperature models if all states are in one group and the model reduces to the microscopic equations if each group contains only one state. Numerical examples and model validations are carried out for both the uniform and linear distributions. Results show that the original over nine thousand microscopic equations can be reduced to 2 macroscopic equations using 1 to 5 groups with excellent agreement. The computer time is decreased from 18 hours to less than 1 second.

Modeling↗
DOE OSTI2020

Boosting the Performance of Plug-and-Play Priors via Denoiser Scaling

Plug-and-play priors (PnP) is an image reconstruction framework that utilizes an image denoiser as an imaging prior. Unlike traditional regularized inversion, PnP does not require the prior to be expressible in the form of a regularization function. This flexibility enables PnP algorithms to exploit the most effective image denoisers, leading to their state-of-the-art performance in various imaging tasks. However, many powerful denoisers, such as the ones based on convolutional neural networks (CNNs), do not have tunable parameters that would allow controlling their influence within PnP. To address this issue, in this paper, we introduce a scaling parameter that adjusts the magnitude of the denoiser input and output. We theoretical justify the denoiser scaling from the perspectives of proximal optimization, statistical estimation, and consensus equilibrium. Finally, we provide numerical experiments demonstrating the ability of denoiser scaling to systematically improve the performance of PnP for denoising CNN priors that do not have explicitly tunable parameters.

Boosting↗
DOE OSTI2024

FLARE: field line analysis and reconstruction for 3D boundary plasma modeling

The FLARE code is a magnetic mesh generator that is integrated within a suite of tools for the analysis of the magnetic geometry in toroidal fusion devices. A magnetic mesh is constructed from field line segments and permits fast reconstruction of field lines in 3D boundary plasma codes such as EMC3-EIRENE. Both intrinsically non-axisymmetric configurations (stellarators) and those with symmetry breaking perturbations of an axisymmetric equilibrium (tokamaks) are supported. The code itself is written in Modern Fortran with MPI support for parallel computing, and it incorporates object-oriented programming for the definition of the magnetic field and the material surface geometry. Extended derived types for a number of different magnetohydrodynamic equilibrium and plasma response models are implemented. The core element of FLARE is a field line tracer with adaptive step-size control, and this is integrated into tools for the construction of Poincaré maps and invariant manifolds of X-points. A collection of high-level procedures that generate output files for visualization is build on top of that. The analysis modules are build with Python frontends that facilitate customization of tasks and/or scripting of parameter scans.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Mode spectrum characteristics and onset of the low-shear MHD stability regime

Equilibria with extended regions of weak magnetic shear, including some tokamak scenarios and stellarators, can be susceptible to pressure-driven internal MHD instabilities even though there is no mode rational surface in the plasma. Nonresonant modes, in particular, can have properties that are unattractive for confinement, including displacing substantial volumes of the plasma and leading to more efficient pressure gradient flattening in the nonlinear regime. The onset and linear properties of the low shear stability regime are examined using the initial-value, extended-MHD code M3D-C. For monotonic q-profiles, we demonstrate a clear correlation between the convergents associated with the continued fraction representation of q 0 and the spectrum of unstable modes. Nonresonant modes are observed to be destabilized preferentially to any other resonant instability with the same toroidal mode number when n > 1. Using the observed connection between the spectrum associated with q 0 and the overall equilibrium stability properties, we suggest a technique for reducing the uncertainty on both q 0 and magnetic shear in the core region, obtained either via measurement or through the analysis and reconstruction of experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗