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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)

A coarse-grained (CG) model is developed for the thermoresponsive polymer poly(N-isopropylacrylamide) (PNIPAM), using a hybrid top-down and bottom-up approach. Nonbonded parameters are fit to experimental thermodynamic data following the procedures of the SDK (Shinoda, DeVane, and Klein) CG force field, with minor adjustments to provide better agreement with radial distribution functions from atomistic simulations. Bonded parameters are fit to probability distributions from atomistic simulations using multi-centered Gaussian-based potentials. The temperature-dependent potentials derived for the PNIPAM CG model in this work properly capture the coil–globule transition of PNIPAM single chains and yield a chain-length dependence consistent with atomistic simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Vapor shielding models and the energy absorbed by divertor targets during transient events

The erosion of divertor targets caused by high heat fluxes during transients is a serious threat to ITER operation, as it is going to be the main factor determining the divertor lifetime. Under the influence of extreme heat fluxes, the surface temperature of plasma facing components can reach some certain threshold, leading to an onset of intense material evaporation. The latter results in formation of cold dense vapor and secondary plasma cloud. This layer effectively absorbs the energy of the incident plasma flow, turning it into its own kinetic and internal energy and radiating it. This so called vapor shielding is a phenomenon that may help mitigating the erosion during transient events. In particular, the vapor shielding results in saturation of energy (per unit surface area) accumulated by the target during single pulse of heat load at some level E{sub max}. Matching this value is one of the possible tests to verify complicated numerical codes, developed to calculate the erosion rate during abnormal events in tokamaks. The paper presents three very different models of vapor shielding, demonstrating that E{sub max} depends strongly on the heat pulse duration, thermodynamic properties, and evaporation energy of the irradiated target material. While its dependence on the other shielding details such as radiation capabilities of material and dynamics of the vapor cloud is logarithmically weak. The reason for this is a strong (exponential) dependence of the target material evaporation rate, and therefore the “strength” of vapor shield on the target surface temperature. As a result, the influence of the vapor shielding phenomena details, such as radiation transport in the vapor cloud and evaporated material dynamics, on the E{sub max} is virtually completely masked by the strong dependence of the evaporation rate on the target surface temperature. However, the very same details define the amount of evaporated particles, needed to provide an effective shielding to the target, and, therefore, strongly influence resulting erosion rate. Thus, E{sub max} cannot be used for validation of shielding models and codes, aimed at the target material erosion calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

We study the electronic structure of C{sub 60} fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C{sub 60}-pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C{sub 60} fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C{sub 61}-butyric acid methyl ester (PCBM)-P3MT complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å{sup −1} related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

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

Anisotropic modeling and joint-MAP stitching for improved ultrasound model-based iterative reconstruction of large and thick specimens

One-sided non-destructive evaluation (NDE) is widely used to inspect materials, such as concrete structures in nuclear power plants (NPP). A widely used method for one-sided NDE is the synthetic aperture focusing technique (SAFT). The SAFT algorithm produces reasonable results when inspecting simple structures. However, for complex structures, such as heavily reinforced thick concrete structures, SAFT results in artifacts and hence there is a need for a more sophisticated inversion technique. Model-based iterative reconstruction (MBIR) algorithms, which are typically equivalent to regularized inversion techniques, offer a powerful framework to incorporate complex models for the physics, detector miscalibrations and the materials being imaged to obtain high quality reconstructions. Previously, we have proposed an ultrasonic MBIR method that signifcantly improves reconstruction quality compared to SAFT. However, the method made some simplifying assumptions on the propagation model and did not disucss ways to handle data that is obtained by raster scanning a system over a surface to inspect large regions. In this paper, we propose a novel MBIR algorithm that incorporates an anisotropic forward model and allows for the joint processing of data obtained from a system that raster scans a large surface. We demonstrate that the new MBIR method can produce dramatic improvements in reconstruction quality compared to SAFT and suppresses articfacts compared to the perviously presented MBIR approach.

Almansouri, Hani↗
DOE OSTI2023

Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model

A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. In conclusion, this manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Core-edge modeling of gyrokinetic turbulence by coupling the delta-f and total-f models in the XGC code

Whole device gyrokinetic turbulence is modeled using a delta-f model in the core coupled to a total-f model in the edge. This new model is implemented in the gyrokinetic code X-Point Included Gyrokinetic Code (XGC) and works within a single simulation. It employs a canonical Maxwellian background in the core and the usual local Maxwellian in the edge. These different core and edge backgrounds are coupled over an overlap region. A thermal-bath operator is used to keep δf small in the core.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Accurate Compression of Tabulated Chemistry Models with Partition of Unity Networks

Tabulated chemistry models are widely used to simulate large-scale turbulent fires in applications including energy generation and fire safety. Tabulation via piecewise Cartesian interpolation suffers from the curse-of-dimensionality, leading to a prohibitive exponential growth in parameters and memory usage as more dimensions are considered. Artificial neural networks (ANNs) have attracted attention for constructing surrogates for chemistry models due to their ability to perform high-dimensional approximation. However, due to well-known pathologies regarding the realization of suboptimal local minima during training, in practice they do not converge and provide unreliable accuracy. Partition of unity networks (POUnets) are a recently introduced family of ANNs which preserve notions of convergence while performing high-dimensional approximation, discovering a mesh-free partition of space which may be used to perform optimal polynomial approximation. In this work, we assess their performance with respect to accuracy and model complexity in reconstructing unstructured flamelet data representative of nonadiabatic pool fire models. Our results show that POUnets can provide the desirable accuracy of classical spline-based interpolants with the low memory footprint of traditional ANNs while converging faster to significantly lower errors than ANNs. For example, we observe POUnets obtaining target accuracies in two dimensions with 40 to 50 times less memory and roughly double the compression in three dimensions. We also address the practical matter of efficiently training accurate POUnets by studying convergence over key hyperparameters, the impact of partition/basis formulation, and the sensitivity to initialization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Modeling Geologic Waste Repository Systems Below Residual Saturation

The heat generated by high-level radioactive waste can pose numerical and physical challenges to subsurface flow and transport simulators if the liquid water content in a region near the waste package approaches residual saturation due to evaporation. Here, residual saturation is the fraction of the pore space occupied by liquid water when the hydraulic connectivity through a porous medium is lost, preventing the flow of liquid water. While conventional capillary pressure models represent residual saturation using asymptotically large values of capillary pressure, here, residual saturation is effectively modeled as a tortuosity effect alone. Treating the residual fluid as primarily dead-end pores and adsorbed films, relative permeability is independent of capillary pressure below residual saturation. To test this approach, PFLOTRAN is then used to simulate thermal-hydrological conditions resulting from direct disposal of a dual-purpose canister in unsaturated alluvium using both conventional asymptotic and revised, smooth models. Importantly, while the two models have comparable results over 100 000 years, the number of flow steps required is reduced by approximately 94%.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

A fully coupled thermal–microstructural–mechanical finite element process model for directed energy deposition additive manufacturing of Ti–6Al–4V

A fully coupled thermal–microstructural–mechanical finite element modelling framework is developed to investigate the distortion and residual stresses during directed energy deposition (DED) of multi-phase Ti–6Al–4V alloy. The Johnson–Cook constitutive model is used to predict the yield strength of each phase as a function of strain, strain rate and temperature where the flow stress is calculated by a linear mixing rule based on the volumetric phase fractions. A thin-walled rectangular sample is chosen as the reference geometry and the results are compared with experimentally measured in situ thermal history and distortion data, where a reasonable agreement is achieved. The proposed modelling framework with physics-based material constitutive model provides useful information for a better understanding of process–microstructure–property relations in additive manufacturing by DED.

Tunay, Merve↗
DOE OSTI2015

Broadband distortion modeling in Lyman-α forest BAO fitting

Recently, the Lyman-α absorption observed in the spectra of high-redshift quasars has been used as a tracer of large-scale structure by means of the three-dimensional Lyman-α forest auto-correlation function at redshift z≃ 2.3, but the need to fit the quasar continuum in every absorption spectrum introduces a broadband distortion that is difficult to correct and causes a systematic error for measuring any broadband properties. Here, we describe a k-space model for this broadband distortion based on a multiplicative correction to the power spectrum of the transmitted flux fraction that suppresses power on scales corresponding to the typical length of a Lyman-α forest spectrum. In implementing the distortion model in fits for the baryon acoustic oscillation (BAO) peak position in the Lyman-α forest auto-correlation, we find that the fitting method recovers the input values of the linear bias parameter b F and the redshift-space distortion parameter β F for mock data sets with a systematic error of less than 0.5%. Applied to the auto-correlation measured for BOSS Data Release 11, our method improves on the previous treatment of broadband distortions in BAO fitting by providing a better fit to the data using fewer parameters and reducing the statistical errors on βF and the combination b F (1+β F ) by more than a factor of seven. The measured values at redshift z=2.3 are βF=1.39 +0.11 +0.24 +0.38 -0.10 -0.19 -0.28 and bF(1+βF)=-0.374 +0.007 +0.013 +0.020 -0.007 -0.014 -0.022 (1σ, 2σ and 3σ statistical errors). Our fitting software and the input files needed to reproduce our main results are publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Exploring the parameter space of warm-inflation models

Warm inflation includes inflaton interactions with other fields throughout the inflationary epoch instead of confining such interactions to a distinct reheating era. Previous investigations have shown that, when certain constraints on the dynamics of these interactions and the resultant radiation bath are satisfied, a low-momentum-dominated dissipation coefficient ∝T{sup 3}/m{sub χ}{sup 2} can sustain an era of inflation compatible with CMB observations. In this work, we extend these analyses by including the pole-dominated dissipation term ∝√(m{sub χ}T)exp (−m{sub χ}/T). We find that, with this enhanced dissipation, certain models, notably the quadratic hilltop potential, perform significantly better. Specifically, we can achieve 50 e-folds of inflation and a spectral index compatible with Planck data while requiring fewer mediator field (O(10{sup 4}) for the quadratic hilltop potential) and smaller coupling constants, opening up interesting model-building possibilities. We also highlight the significance of the specific parametric dependence of the dissipative coefficient which could prove useful in even greater reduction in field content.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Instrumental Response Model and Detrending for the Dark Energy Camera

We describe the model for mapping from sky brightness to the digital output of the Dark Energy Camera (DECam) and the algorithms adopted by the Dark Energy Survey (DES) for inverting this model to obtain photometric measures of celestial objects from the raw camera output. This calibration aims for fluxes that are uniform across the camera field of view and across the full angular and temporal span of the DES observations, approaching the accuracy limits set by shot noise for the full dynamic range of DES observations. The DES pipeline incorporates several substantive advances over standard detrending techniques, including principal-components-based sky and fringe subtraction; correction of the "brighter-fatter" nonlinearity; use of internal consistency in on-sky observations to disentangle the influences of quantum efficiency, pixel-size variations, and scattered light in the dome flats; and pixel-by-pixel characterization of instrument spectral response, through combination of internal-consistency constraints with auxiliary calibration data. This article provides conceptual derivations of the detrending/calibration steps, and the procedures for obtaining the necessary calibration data. Other publications will describe the implementation of these concepts for the DES operational pipeline, the detailed methods, and the validation that the techniques can bring DECam photometry and astrometry within $\approx 2$ mmag and $\approx 3$ mas, respectively, of fundamental atmospheric and statistical limits. In conclusion, the DES techniques should be broadly applicable to wide-field imagers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modelling Z→TT processes in ATLAS with T-embedded Z →μμ data

We describe the concept, technical realisation and validation of a largely data-driven method to model events with Z→ττ decays. In Z→μμ events selected from proton-proton collision data recorded at √s=8 TeV with the ATLAS experiment at the LHC in 2012, the Z decay muons are replaced by τ leptons from simulated Z →ττ decays at the level of reconstructed tracks and calorimeter cells. The τ lepton kinematics are derived from the kinematics of the original muons. Thus, only the well-understood decays of the Z boson and τ leptons as well as the detector response to the τ decay products are obtained from simulation. All other aspects of the event, such as the Z boson and jet kinematics as well as effects from multiple interactions, are given by the actual data. This so-called τ-embedding method is particularly relevant for Higgs boson searches and analyses in ττ final states, where Z→ττ decays constitute a large irreducible background that cannot be obtained directly from data control samples. In this paper, we discuss the relevant concepts based on the implementation used in the ATLAS Standard Model H→ττ analysis of the full datataset recorded during 2011 and 2012.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Integrating proteomic or transcriptomic data into metabolic models using linear bound flux balance analysis

Abstract Motivation Transcriptomics and proteomics data have been integrated into constraint-based models to influence flux predictions. However, it has been reported recently for Escherichia coli and Saccharomyces cerevisiae, that model predictions from parsimonious flux balance analysis (pFBA), which does not use expression data, are as good or better than predictions from various algorithms that integrate transcriptomics or proteomics data into constraint-based models. Results In this paper, we describe a novel constraint-based method called Linear Bound Flux Balance Analysis (LBFBA), which uses expression data (either transcriptomic or proteomic) to predict metabolic fluxes. The method uses expression data to place soft constraints on individual fluxes, which can be violated. Parameters in the soft constraints are first estimated from a training expression and flux dataset before being used to predict fluxes from expression data in other conditions. We applied LBFBA to E.coli and S.cerevisiae datasets and found that LBFBA predictions were more accurate than pFBA predictions, with average normalized errors roughly half of those from pFBA. For the first time, we demonstrate a computational method that integrates expression data into constraint-based models and improves quantitative flux predictions over pFBA. Availability and implementation Code is available in the Supplementary data available at Bioinformatics online. Supplementary information Supplementary data are available at Bioinformatics online.

Tian, Mingyuan↗
DOE OSTI2015

Direct in situ measurement of coupled magnetostructural evolution in a ferromagnetic shape memory alloy and its theoretical modeling

Ferromagnetic shape memory alloys (FSMAs) have shown great potential as active components in next generation smart devices due to their exceptionally large magnetic-field-induced strains and fast response times. During application of magnetic fields in FSMAs, as is common in several magnetoelastic smart materials, there occurs simultaneous rotation of magnetic moments and reorientation of twin variants, resolving which, although critical for design of new materials and devices, has been difficult to achieve quantitatively with current characterization methods. At the same time, theoretical modeling of these phenomena also faced limitations due to uncertainties in values of physical properties such as magnetocrystalline anisotropy energy (MCA), especially for off-stoichiometric FSMA compositions. Here, in situ polarized neutron diffraction is used to measure directly the extents of both magnetic moments rotation and crystallographic twin-reorientation in an FSMA single crystal during the application of magnetic fields. Additionally, high-resolution neutron scattering measurements and first-principles calculations based on fully relativistic density functional theory are used to determine accurately the MCA for the compositionally disordered alloy of Ni 2 Mn 1.14 Ga 0.86 . The results from these state-of-the-art experiments and calculations are self-consistently described within a phenomenological framework, which provides quantitative insights into the energetics of magnetostructural coupling in FSMAs. Furthermore, based on the current model, the energy for magnetoelastic twin boundaries propagation for the studied alloy is estimated to be ~150 kJ/m 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2016

Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗