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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Monte Carlo Study of the Effect of Initial States and Structural Defects on Nonequilibrium Critical Behavior of the Three-Dimensional Ising Model

The effect of various initial magnetizations m{sub 0} and structural defects the nonequilibrium critical behavior of the three-dimensional Ising model is numerically studied. Based on an analysis of the time dependence of the magnetization and the two-time dependence of the autocorrelation function and dynamic susceptibility, the significant effect of initial states on relaxation magnetizations and aging effects characterized by anomalous relaxation inhibition and correlation in the system with increasing waiting time was revealed. The fluctuation–dissipation theorem violation was studied, and the values of the limit fluctuation–dissipation ratio (FDR) are calculated. It is shown that two universality subclasses can be distinguished in the nonequilibrium critical behavior of the three-dimensional Ising model with random initial magnetization m{sub 0} These subclasses correspond to the system evolution from the high-temperature (m{sub 0} = 0) and low-temperature (m{sub 0} = 1) initial states with limit FDRs characteristic of these states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Extended Main-sequence Turn-offs in Intermediate-age Star Clusters: Stellar Rotation Diminishes, but Does Not Eliminate, Age Spreads

Extended main-sequence turn-off (eMSTO) regions are a common feature in color–magnitude diagrams of young- and intermediate-age star clusters in the Magellanic Clouds. The nature of eMSTOs remains debated in the literature. The currently most popular scenarios are extended star formation activity and ranges of stellar rotation rates. Here we study details of differences in main-sequence turn-off (MSTO) morphology expected from spreads in age versus spreads in rotation rates, using Monte Carlo simulations with the Geneva syclist isochrone models that include the effects of stellar rotation. We confirm a recent finding of Niederhofer et al. that a distribution of stellar rotation velocities yields an MSTO extent that is proportional to the cluster age, as observed. However, we find that stellar rotation yields MSTO crosscut widths that are generally smaller than observed ones at a given age. We compare the simulations with high-quality Hubble Space Telescope data of NGC 1987 and NGC 2249, which are the two only relatively massive star clusters with an age of ∼1 Gyr for which such data is available. We find that the distribution of stars across the eMSTOs of these clusters cannot be explained solely by a distribution of stellar rotation velocities, unless the orientations of rapidly rotating stars are heavily biased toward an equator-on configuration. Under the assumption of random viewing angles, stellar rotation can account for ∼60% and ∼40% of the observed FWHM widths of the eMSTOs of NGC 1987 and NGC 2249, respectively. In contrast, a combination of distributions of stellar rotation velocities and stellar ages fits the observed eMSTO morphologies very well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Signatures of multiple charge excitations in resonant inelastic x-ray scattering spectra of metals

In this work, we study how multiple charge excitations appear in the resonant inelastic x-ray scattering (RIXS) spectra of metals. Typically, the focus is upon single excitations in the problem, the plasmons and electron-hole pairs, while the multiexcitation processes are neglected. However, at small momentum transfer the multiexcitation contributions may dominate the signal and one needs to understand how to interpret the data in such cases. In particular, we demonstrate how to “decode” the total multiexcitation intensity and extract the plasmon dispersion. Furthermore, while our calculations are based on the random phase approximation for jellium, which does not allow us to obtain quantitatively precise results in the entire region of parameters, we expect them to capture semiqualitatively all features expected for charged Fermi-liquid states, including universal and singular properties of the RIXS spectra.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Randomized algorithms for generalized singular value decomposition with application to sensitivity analysis

The generalized singular value decomposition (GSVD) is a valuable tool that has many applications in computational science. However, computing the GSVD for large-scale problems is challenging. Motivated by applications in hyper-differential sensitivity analysis (HDSA), in this work we propose new randomized algorithms for computing the GSVD which use randomized subspace iteration and weighted QR factorization. Detailed error analysis is given which provides insight into the accuracy of the algorithms and the choice of the algorithmic parameters. We demonstrate the performance of our algorithms on test matrices and a large-scale model problem where HDSA is used to study subsurface flow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Stochastic average model methods

We consider the solution of finite-sum minimization problems, such as those appearing in nonlinear least-squares or general empirical risk minimization problems. We are motivated by problems in which the summand functions are computationally expensive and evaluating all summands on every iteration of an optimization method may be undesirable. Here we present the idea of stochastic average model (SAM) methods, inspired by stochastic average gradient methods. SAM methods sample component functions on each iteration of a trust-region method according to a discrete probability distribution on component functions; the distribution is designed to minimize an upper bound on the variance of the resulting stochastic model. We present promising numerical results concerning an implemented variant extending the derivative-free model-based trust-region solver POUNDERS, which we name SAM-POUNDERS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Sparse Approximate Multifrontal Factorization with Butterfly Compression for High-Frequency Wave Equations

In this work, we present a fast and approximate multifrontal solver for large-scale sparse linear systems arising from finite-difference, finite-volume or finite-element discretization of high-frequency wave equations. The proposed solver leverages the butterfly algorithm and its hierarchical matrix extension for compressing and factorizing large frontal matrices via graph-distance guided entry evaluation or randomized matrix-vector multiplication-based schemes. Complexity analysis and numerical experiments demonstrate $\mathcal{O}(N\log^2 N)$ computation and $\mathcal{O}(N)$ memory complexity when applied to an $N\times N$ sparse system arising from 3D high-frequency Helmholtz and Maxwell problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A Domain Decomposition Model Reduction Method for Linear Convection-Diffusion Equations with Random Coefficients

We developed a domain decomposition model reduction method for linear steady- state convection-diffusion equations with random coefficients. Of particular interest to this effort are the diffusion equation with random diffusivity and the convection-dominated transport equation with random velocity. We investigated two types of random fields, i.e., colored noises and discrete white noises, both of which can lead to high-dimensional parametric dependence in practice. The motivation is to exploit domain decomposition to reduce the parametric dimension of local problems in subdomains, such that an entire parametric map can be approximated with a small number of expensive partial differential equation (PDE) simulations. The new method combines domain decomposition with model reduction and sparse polynomial approximation, so as to simultaneously handle the high dimensionality and irregular behavior of the PDEs under consideration. Here, the advantages of our method lie in three aspects: (i) online-offline decomposition, i.e., the online cost is independent of the size of the triangle mesh; (ii) sparse approximation of operators involving nonaffine high-dimensional random fields; (iii) an effective strategy to capture irregular behaviors, e.g., sharp transitions of the PDE solutions. Two numerical examples are provided to demonstrate the advantageous performance of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SU-E-T-143: Automatic PBS Treatment Planning for Prostate Cancer

Purpose: This study presents a novel idea of using automated planning technique for parallel-opposed prostate plans with pencil beam scanning proton therapy. Methods: A random 5 clinical prostate patients treated with parallel-opposed modulated-scanning proton beam in our proton center were selected in this study. All of the 5 cases were re-planned with in-house developed python scripts integrated into RayStation 4.0 clinical version. This automatic tool was designed to perform patient DICOM data import, external structure contours, CT density assignment, prescription to PTV assignment, beam placement, optimization, and dose calculation. Results: The mean time to generate a complete treatment plan was 1 minute per plan. For the automatically generated plans, 5 out of 5 plans (100%) were deemed clinically acceptable by one experienced radiation oncologist. In addition, the automated plans were overall dosimetrically equivalent to the clinical plans when scored for target coverage, rectum and bladder dose. Mann-Whitney U tests did not show significant dosimetric differences for normal tissue structures between the clinical and automated plans. Conclusion: We have developed a robust and automated method for fully inversed planned paralleled-opposed prostate proton treatment planning. This efficient method can be readily integrated into clinical practice. The tool produces clinically acceptable plans using only manually contoured anatomic structures and simulation CT data set. We anticipate that this tool will not only improve patient access to high-quality proton treatment by simplifying the planning process and will also reduce the effort and cost of incorporating more advanced planning into clinical practice in the near future.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

A comparison of methods for representing sparsely sampled random quantities.

This report discusses the treatment of uncertainties stemming from relatively few samples of random quantities. The importance of this topic extends beyond experimental data uncertainty to situations involving uncertainty in model calibration, validation, and prediction. With very sparse data samples it is not practical to have a goal of accurately estimating the underlying probability density function (PDF). Rather, a pragmatic goal is that the uncertainty representation should be conservative so as to bound a specified percentile range of the actual PDF, say the range between 0.025 and .975 percentiles, with reasonable reliability. A second, opposing objective is that the representation not be overly conservative; that it minimally over-estimate the desired percentile range of the actual PDF. The presence of the two opposing objectives makes the sparse-data uncertainty representation problem interesting and difficult. In this report, five uncertainty representation techniques are characterized for their performance on twenty-one test problems (over thousands of trials for each problem) according to these two opposing objectives and other performance measures. Two of the methods, statistical Tolerance Intervals and a kernel density approach specifically developed for handling sparse data, exhibit significantly better overall performance than the others.

Romero, Vicente Jose↗
DOE OSTI2017

Radio-flaring Ultracool Dwarf Population Synthesis

Over a dozen ultracool dwarfs (UCDs), low-mass objects of spectral types ≥M7, are known to be sources of radio flares. These typically several-minutes-long radio bursts can be up to 100% circularly polarized and have high brightness temperatures, consistent with coherent emission via the electron cyclotron maser operating in approximately kilogauss magnetic fields. Recently, the statistical properties of the bulk physical parameters that describe these UCDs have become described adequately enough to permit synthesis of the population of radio-flaring objects. For the first time, I construct a Monte Carlo simulator to model the population of these radio-flaring UCDs. This simulator is powered by Intel Secure Key (ISK), a new processor technology that uses a local entropy source to improve random number generation that has heretofore been used to improve cryptography. The results from this simulator indicate that only ∼5% of radio-flaring UCDs within the local interstellar neighborhood (<25 pc away) have been discovered. I discuss a number of scenarios that may explain this radio-flaring fraction and suggest that the observed behavior is likely a result of several factors. The performance of ISK as compared to other pseudorandom number generators is also evaluated, and its potential utility for other astrophysical codes is briefly described.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

X-ray microtomography shows pore structure and tortuosity in alkali-activated binders

Durability of alkali-activated binders is of vital importance in their commercial application, and depends strongly on microstructure and pore network characteristics. X-ray microtomography ({mu}CT) offers, for the first time, direct insight into microstructural and pore structure characteristics in three dimensions. Here, {mu}CT is performed on a set of sodium metasilicate-activated fly ash/slag blends, using a synchrotron beamline instrument. Segmentation of the samples into pore and solid regions is then conducted, and pore tortuosity is calculated by a random walker method. Segmented porosity and diffusion tortuosity are correlated, and vary as a function of slag content (slag addition reduces porosity and increases tortuosity), and sample age (extended curing gives lower porosity and higher tortuosity). This is particularly notable for samples with {>=} 50% slag content, where a space-filling calcium (alumino)silicate hydrate gel provides porosity reductions which are not observed for the sodium aluminosilicate ('geopolymer') gels which do not chemically bind water of hydration.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Explaining TeV cosmic-ray anisotropies with non-diffusive cosmic-ray propagation

Constraining the behavior of cosmic ray data observed at Earth requires a precise understanding of how the cosmic rays propagate in the interstellar medium. The interstellar medium is not homogeneous; although turbulent magnetic fields dominate over large scales, small coherent regions of magnetic field exist on scales relevant to particle propagation in the nearby Galaxy. Guided propagation through a coherent field is significantly different from random particle diffusion and could be the explanation of spatial anisotropies in the observed cosmic rays. We present a Monte Carlo code to propagate cosmic particle through realistic magnetic field structures. We discuss the details of the model as well as some preliminary studies which indicate that coherent magnetic structures are important effects in local cosmic-ray propagation, increasing the flux of cosmic rays by over two orders of magnitude at anisotropic locations on the sky. Furthermore, the features induced by coherent magnetic structure could be the cause of the observed TeV cosmic-ray anisotropy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Liquid-state polaron theory of the hydrated electron revisited

The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is replaced by two equations: the range optimized random phase approximation (RO-RPA), and the Donley, Rajasekaran, and Liu (DRL) approximation to the “two-chain” equation, both shown previously to describe accurately the static structure and thermodynamics of strongly charged polyelectrolyte solutions. The static equilibrium properties of the hydrated electron are analyzed using five different electron-water pseudopotentials. The theory is then compared with data from mixed quantum/classical Monte Carlo and molecular dynamics simulations using these same pseudopotentials. It is found that the predictions of the RO-RPA and DRL-based polaron theories are similar and improve upon previous theory, with values for almost all properties analyzed in reasonable quantitative agreement with the available simulation data. Also, it is found using the Larsen, Glover, and Schwartz pseudopotential that the theories give values for the solvation free energy that are at least three times larger than that from experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

On the Coupling Time of the Heat-Bath Process for the Fortuin–Kasteleyn Random–Cluster Model

We consider the coupling from the past implementation of the random–cluster heat-bath process, and study its random running time, or coupling time. We focus on hypercubic lattices embedded on tori, in dimensions one to three, with cluster fugacity at least one. We make a number of conjectures regarding the asymptotic behaviour of the coupling time, motivated by rigorous results in one dimension and Monte Carlo simulations in dimensions two and three. Amongst our findings, we observe that, for generic parameter values, the distribution of the appropriately standardized coupling time converges to a Gumbel distribution, and that the standard deviation of the coupling time is asymptotic to an explicit universal constant multiple of the relaxation time. Perhaps surprisingly, we observe these results to hold both off criticality, where the coupling time closely mimics the coupon collector’s problem, and also at the critical point, provided the cluster fugacity is below the value at which the transition becomes discontinuous. Finally, we consider analogous questions for the single-spin Ising heat-bath process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

SU-E-J-74: Dosimetric Advantages of Adaptive Radiotherapy for Head and Neck Cancer Are Confirmed with Weekly CBCT Images

Purpose: Our previous study showed that weekly dose monitoring using cone-beam CT (CBCT) images can guide the timing and need for adaptive re-planning during the treatment of head and neck (HN) cancer. Here we aim to confirm the dosimetric improvement of adaptive radiotherapy (ART) using weekly CBCTs. Methods: We randomly selected seven HN patients treated with ART due to noticeable anatomic changes. Twenty weekly images acquired during the second treatment course were included. These CBCTs were aligned with both the initial and re-planning simulation CTs according to the clinical shifts. Daily doses were re-calculated for both the initial and adaptive plans. Contours of the tumor and organs-at-risk (OARs) were manually delineated by a physician on the re-planning CT and then were transferred to the CBCTs for plan evaluation. Contour modifications were made based on the daily anatomic changes observed on CBCTs. All patients were treated with 70Gy to the primary tumor and 56Gy to the elective lymph nodes. Results: Volumetric changes of the tumor (range — 43.9%∼+15.9%) were observed. The average D99 to the primary tumor was (70.1±2.0)Gy (range 62.2∼72.5Gy) for the adaptive plan and (66.0±5.5)Gy (range 50.9∼70.7Gy) for the initial plan(p<<0.01). The average D99 to the elective neck was (56.3±1.3)Gy (range 52.8∼59.2Gy) for the adaptive plan and (52.4±7.0)Gy (range 37.7∼58.6Gy) for the initial plan(p=0.01). The parotid decreased in volume during the treatment course (range 7.3%∼42.2%). The average D-mean to the spared parotid decreased by 15.3% (p=0.002) for the adaptive plan when compared to the original. With ART, 4 out of 7 patients experienced better sparing of the spinal cord (D-max reduced by 2.5%∼10.2%) and the oral cavity (D-mean reduced by 3.5%∼20.1%). Conclusion: Weekly CBCT dosimetry confirms that ART is an effective method to accommodate on-treatment anatomic changes. In select patients, tumor coverage and OAR sparing may be improved with ART. Research is funded by Siemens.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A finite-time exponent for random Ehrenfest gas

We consider the motion of a system of free particles moving on a plane with regular hard polygonal scatterers arranged in a random manner. Calling this the Ehrenfest gas, which is known to have a zero Lyapunov exponent, we propose a finite-time exponent to characterize its dynamics. As the number of sides of the polygon goes to infinity, when polygon tends to a circle, we recover the usual Lyapunov exponent for the Lorentz gas from the exponent proposed here. To obtain this result, we generalize the reflection law of a beam of rays incident on a polygonal scatterer in a way that the formula for the circular scatterer is recovered in the limit of infinite number of vertices. Thus, chaos emerges from pseudochaos in an appropriate limit. - Highlights: • We present a finite-time exponent for particles moving in a plane containing polygonal scatterers. • The exponent found recovers the Lyapunov exponent in the limit of the polygon becoming a circle. • Our findings unify pseudointegrable and chaotic scattering via a generalized collision rule. • Stretch and fold:shuffle and cut :: Lyapunov:finite-time exponent :: fluid:granular mixing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R{sup 2} = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q{sup 2}{sub ext} = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin sensitization and skin permeability has been found. • Structural rules for optimizing sensitization and penetration were established.

60 APPLIED LIFE SCIENCES↗