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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

Here, a newly created object-oriented program for automating the process of fitting molecular-mechanics parameters to ab initio data, termed ParFit, is presented. ParFit uses a hybrid of deterministic and stochastic genetic algorithms. ParFit can simultaneously handle several molecular-mechanics parameters in multiple molecules and can also apply symmetric and antisymmetric constraints on the optimized parameters. The simultaneous handling of several molecules enhances the transferability of the fitted parameters. ParFit is written in Python, uses a rich set of standard and nonstandard Python libraries, and can be run in parallel on multicore computer systems. As an example, a series of phosphine oxides, important for metal extraction chemistry, are parametrized using ParFit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

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

Rate Equations for Reversible Disproportionation Reactions and Fitting to Time-Course Data

Integrated rate equations are straightforward to fit to experimental data to verify a proposed mechanism and to extract kinetic parameters. Such equations are derived for reversible disproportionation/comproportionation reactions with any set of initial concentrations. Extraction of forward and reverse rate constants from experimental data by fitting the rate law to the data is demonstrated for the disproportionation of 2,2,6,6-tetramethyl-1-piperidinyl-N-oxyl (TEMPO) under acidic conditions where the approach to equilibrium is observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Apodization Specific Fitting for Improved Resolution, Charge Measurement, and Data Analysis Speed in Charge Detection Mass Spectrometry

Short-time Fourier transforms with short segment lengths are typically used to analyze single ion charge detection mass spectrometry (CDMS) data either to overcome effects of frequency shifts that may occur during the trapping period or to more precisely determine the time at which an ion changes mass or charge, or enters an unstable orbit. The short segment lengths can lead to scalloping loss unless a large number of zero-fills are used, making computational time a significant factor in real-time analysis of data. Apodization specific fitting leads to a 9-fold reduction in computation time compared to zero-filling to a similar extent of accuracy. This makes possible real-time data analysis using a standard desktop computer. Rectangular apodization leads to higher resolution than the more commonly used Gaussian or Hann apodization and makes it possible to separate ions with similar frequencies, a significant advantage for experiments in which the masses of many individual ions are measured simultaneously. Equally important is a >20% increase in S/N obtained with rectangular apodization compared to Gaussian or Hann, which directly translates to a corresponding improvement in accuracy of both charge measurements and ion energy measurements that rely on the amplitudes of the fundamental and harmonic frequencies. Finally, combined with computing the fast Fourier transform in a lower-level language, this fitting procedure eliminates computational barriers and should enable real-time processing of CDMS data on a laptop computer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

WUS324: Multiscale Full Waveform Inversion Approaching Convergence Improves Waveform Fits While Imaging Seismic Structure of the Western United States

Abstract We report a new model of radially anisotropic crustal and upper mantle structure of the western United States (WUS324) obtained from full waveform inversion of earthquake data. We ran three multiscale inversion stages beyond model WUS256 (Rodgers et al., 2022, https://doi.org/10.1029/2022jb024549 ) allowing them to approach convergence to fit a larger data set to a shorter minimum period of 16 s. WUS324 is based on 324 total iterations from its starting model, significantly more (16 times) than previous studies. Waveform misfit reductions are 66%–70% for both the inversion data and an independent validation data set providing confidence in the predictive power of the model. WUS324 provides much better fits and reveals shear wavespeed, v S , structure of this large region with more detail than previous waveform tomography models. We show representative images demonstrating the resolution of diverse seismic structure across this highly heterogeneous region including oceanic lithosphere, subducting slabs and continental magmatism.

58 GEOSCIENCES↗
DOE OSTI2021

Epistatic Net allows the sparse spectral regularization of deep neural networks for inferring fitness functions

Abstract Despite recent advances in high-throughput combinatorial mutagenesis assays, the number of labeled sequences available to predict molecular functions has remained small for the vastness of the sequence space combined with the ruggedness of many fitness functions. While deep neural networks (DNNs) can capture high-order epistatic interactions among the mutational sites, they tend to overfit to the small number of labeled sequences available for training. Here, we developed Epistatic Net (EN), a method for spectral regularization of DNNs that exploits evidence that epistatic interactions in many fitness functions are sparse. We built a scalable extension of EN, usable for larger sequences, which enables spectral regularization using fast sparse recovery algorithms informed by coding theory. Results on several biological landscapes show that EN consistently improves the prediction accuracy of DNNs and enables them to outperform competing models which assume other priors. EN estimates the higher-order epistatic interactions of DNNs trained on massive sequence spaces-a computational problem that otherwise takes years to solve.

Aghazadeh, Amirali (ORCID:0000000302230873)↗
DOE OSTI2013

Hall thruster plasma fluctuations identified as the E×B electron drift instability: Modeling and fitting on experimental data

Microturbulence has been implicated in anomalous transport at the exit of the Hall thruster, and recent simulations have shown the presence of an azimuthal wave which is believed to contribute to the electron axial mobility. In this paper, the 3D dispersion relation of this E×B electron drift instability is numerically solved. The mode is found to resemble an ion acoustic mode for low values of the magnetic field, as long as a non-vanishing component of the wave vector along the magnetic field is considered, and as long as the drift velocity is small compared to the electron thermal velocity. In these conditions, an analytical model of the dispersion relation for the instability is obtained and is shown to adequately describe the mode obtained numerically. This model is then fitted on the experimental dispersion relation obtained from the plasma of a Hall thruster by the collective light scattering diagnostic. The observed frequency-wave vector dependences are found to be similar to the dispersion relation of linear theory, and the fit provides a non-invasive measurement of the electron temperature and density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Automated fit of high-dimensional potential energy surfaces using cluster analysis and interpolation over descriptors of chemical environment

We present a method for fitting high-dimensional potential energy surfaces that is almost fully automated, can be applied to systems with various chemical compositions, and involves no particular choice of function form. We tested it on four systems: Ag{sub 20}, Sn{sub 6}Pb{sub 6}, Si{sub 10}, and Li{sub 8}. The cost for energy evaluation is smaller than the cost of a density functional theory (DFT) energy evaluation by a factor of 1500 for Li{sub 8}, and 60 000 for Ag{sub 20}. We achieved intermediate accuracy (errors of 0.4 to 0.8 eV on atomization energies, or, 1% to 3% on cohesive energies) with rather small datasets (between 240 and 1400 configurations). We demonstrate that this accuracy is sufficient to correctly screen the configurations with lowest DFT energy, making this function potentially very useful in a hybrid global optimization strategy. We show that, as expected, the accuracy of the function improves with an increase in the size of the fitting dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

A recently reported algorithm for representing adiabatic states coupled by conical intersections using a quasi-diabatic state Hamiltonian in four and five atom systems is extended to treat nonadiabatic processes in considerably larger molecules. The method treats all internal degrees of freedom and uses electronic structure data from ab initio multireference configuration interaction wave functions with nuclear configuration selection based on quasi-classical surface hopping trajectories. The method is shown here to be able to treat ∼30 internal degrees of freedom including dissociative and large amplitude internal motion. Two procedures are introduced which are essential to the algorithm, a null space projector which removes basis functions from the fitting process until they are needed and a partial diagonalization technique which allows for automated, but accurate, treatment of the vicinity of extended seams of conical intersections of two or more states. These procedures are described in detail. The method is illustrated using the photodissociaton of phenol, C{sub 6}H{sub 5}OH(X{sup ~1}A{sup ′}) + hv → C{sub 6}H{sub 5}OH(A{sup ~1}A{sup ′}, B{sup ~1}A{sup ′′}) → C{sub 6}H{sub 5}O(X{sup ~2}B{sub 1}, A{sup ~2}B{sub 2}) + H as a test case. Ab initio electronic structure data for the 1,2,3{sup 1}A states of phenol, which are coupled by conical intersections, are obtained from multireference first order configuration interaction wave functions. The design of bases to simultaneously treat large amplitude motion and dissociation is described, as is the ability of the fitting procedure to smooth the irregularities in the electronic energies attributable to the orbital changes that are inherent to nonadiabatic processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The hydrogen abstraction reaction O({sup 3}P) + CH{sub 4}: A new analytical potential energy surface based on fit to ab initio calculations

Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole set of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A study on nondestructive evaluation technique by the use of interface guided waves on shrink fit structure

Guided wave was widely studied for plate and pipe due to the great application area. Guided wave has advantage on long distance inspection for an inaccessible area and apart from transducer. Quite often shrink fit structures were found in nuclear power facilities. In this paper, two pipes were designed with perfect shrink fit condition for Stainless Steel 316. The displacement distribution was calculated with boundary condition. The interface wave propagation pattern was analyzed by the numerical modeling. The experimental results show a possibility of weld delamination and defect detection.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Forward fitting of experimental data from a NE213 neutron detector installed with the magnetic proton recoil upgraded spectrometer at JET

In this paper, we present the results obtained from the data analysis of neutron spectra measured with a NE213 liquid scintillator at JET. We calculated the neutron response matrix of the instrument combining MCNPX simulations, a generic proton light output function measured with another detector and the fit of data from ohmic pulses. For the analysis, we selected a set of pulses with neutral beam injection heating (NBI) only and we applied a forward fitting procedure of modeled spectral components to extract the fraction of thermal neutron emission. The results showed the same trend of the ones obtained with the dedicated spectrometer TOFOR, even though the values from the NE213 analysis were systematically higher. This discrepancy is probably due to the different lines of sight of the two spectrometers (tangential for the NE213, vertical for TOFOR). The uncertainties on the thermal fraction estimates were from 4 to 7 times higher than the ones from the TOFOR analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Calculation of Thomson scattering spectral fits for interpenetrating flows

Collective mode optical Thomson scattering has been used to investigate the interactions of radially convergent ablation flows in Tungsten wire arrays. These experiments were carried out at the Magpie pulsed power facility at Imperial College, London. Analysis of the scattered spectra has provided direct evidence of ablation stream interpenetration on the array axis, and has also revealed a previously unobserved axial deflection of the ablation streams towards the anode as they approach the axis. It is has been suggested that this deflection is caused by the presence of a static magnetic field, advected with the ablation streams, stagnated and accrued around the axis. Analysis of the Thomson scattering spectra involved the calculation and fitting of the multi-component, non-relativistic, Maxwellian spectral density function S (k, ω). The method used to calculate the fits of the data are discussed in detail.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Gaussian and plane-wave mixed density fitting for periodic systems

We present a mixed density fitting scheme that utilizes both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

An intermediate model for fitting triplet–triplet annihilation in phosphorescent organic light emitting diode materials

Triplet–triplet annihilation (TTA) is one of the primary contributors to efficiency roll-off and permanent material degradation in phosphorescent organic light-emitting diodes. Here, the two limiting case models typically used to quantify this quenching mechanism are multi-step Dexter and single-step Förster, which, respectively, assume ideal Fickian diffusion or perfect trapping of triplet excitons. For device-relevant guest doping levels (typically 5–12 vol. %), both significant diffusion of excitons and trapping due to spatial and energetic disorder exist, so neither conventional model fits experimental data well. We develop and validate an intermediate TTA model, which is a weighted average of the limiting cases of pure radiative decay (no TTA) and multi-step Dexter based TTA that returns an effective TTA rate constant and a parameter quantifying the portion of well-isolated excitons. Kinetic Monte-Carlo simulations and time-resolved photoluminescence measurements of an archetype host–guest system demonstrate that our intermediate model provides significantly improved fits with more realistic physical values, is more robust to variations in experimental conditions, and provides an analysis framework for the effects of trapping on TTA.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Automated identification of 2612 LATE-K and M dwarfs in the lamost commissioning data using classification template fits

We develop a template-fit method to automatically identify and classify late-type K and M dwarfs in spectra from the Large Sky Area Multi-object Fiber Spectroscopic Telescope (LAMOST). A search of the commissioning data, acquired in 2009–2010, yields the identification of 2612 late-K and M dwarfs. The template fit method also provides spectral classification to half a subtype, classifies the stars along the dwarf–subdwarf (dM/sdM/esdM/usdM) metallicity sequence, and provides improved metallicity/gravity information on a finer scale. The automated search and classification is performed using a set of cool star templates assembled from the Sloan Digital Sky Survey spectroscopic database. We show that the stars can be efficiently classified despite shortcomings in the LAMOST commissioning data which include bright sky lines in the red. In particular we find that the absolute and relative strengths of the critical TiO and CaH molecular bands around 7000 Å are cleanly measured, which provides accurate spectral typing from late-K to mid-M, and makes it possible to estimate metallicity classes in a way that is more efficient and reliable than with the use of spectral indices or spectral-index based parameters such as ζ{sub TiO/CaH}. Most of the cool dwarfs observed by LAMOST are found to be metal-rich dwarfs (dM). However, we identify 52 metal-poor M subdwarfs (sdM), 5 very metal-poor extreme subdwarfs (esdM) and 1 probable ultra metal-poor subdwarf (usdM). We use a calibration of spectral type to absolute magnitude and estimate spectroscopic distances for all the stars; we also recover proper motions from the SUPERBLINK and PPMXL catalogs. Our analysis of the estimated transverse motions suggests a mean velocity and standard deviation for the UVW components of velocity to be: 〈U〉=−9.8 km s{sup −1}, σ{sub U} = 35.6 km s{sup −1}; 〈V〉=−22.8 km s{sup −1}, σ{sub V}=30.6 km s{sup −1}; 〈W〉=−7.9 km s{sup −1}, σ{sub W} = 28.4 km s{sup −1}. The resulting values are in general agreement with previous reported results, which yields confidence in our spectral classification and spectroscopic distance estimates, and illustrates the potential for using LAMOST spectra of K and M dwarfs for investigating the chemo-kinematics of the local Galactic disk and halo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ANALYTICAL LIGHT CURVE MODELS OF SUPERLUMINOUS SUPERNOVAE: {chi}{sup 2}-MINIMIZATION OF PARAMETER FITS

We present fits of generalized semi-analytic supernova (SN) light curve (LC) models for a variety of power inputs including {sup 56}Ni and {sup 56}Co radioactive decay, magnetar spin-down, and forward and reverse shock heating due to supernova ejecta-circumstellar matter (CSM) interaction. We apply our models to the observed LCs of the H-rich superluminous supernovae (SLSN-II) SN 2006gy, SN 2006tf, SN 2008am, SN 2008es, CSS100217, the H-poor SLSN-I SN 2005ap, SCP06F6, SN 2007bi, SN 2010gx, and SN 2010kd, as well as to the interacting SN 2008iy and PTF 09uj. Our goal is to determine the dominant mechanism that powers the LCs of these extraordinary events and the physical conditions involved in each case. We also present a comparison of our semi-analytical results with recent results from numerical radiation hydrodynamics calculations in the particular case of SN 2006gy in order to explore the strengths and weaknesses of our models. We find that CS shock heating produced by ejecta-CSM interaction provides a better fit to the LCs of most of the events we examine. We discuss the possibility that collision of supernova ejecta with hydrogen-deficient CSM accounts for some of the hydrogen-deficient SLSNe (SLSN-I) and may be a plausible explanation for the explosion mechanism of SN 2007bi, the pair-instability supernova candidate. We characterize and discuss issues of parameter degeneracy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

CALORIMETRY OF GRB 030329: SIMULTANEOUS MODEL FITTING TO THE BROADBAND RADIO AFTERGLOW AND THE OBSERVED IMAGE EXPANSION RATE

We perform calorimetry on the bright gamma-ray burst GRB 030329 by fitting simultaneously the broadband radio afterglow and the observed afterglow image size to a semi-analytic MHD and afterglow emission model. Our semi-analytic method is valid in both the relativistic and non-relativistic regimes, and incorporates a model of the interstellar scintillation that substantially effects the broadband afterglow below 10 GHz. The model is fitted to archival measurements of the afterglow flux from 1 day to 8.3 yr after the burst. Values for the initial burst parameters are determined and the nature of the circumburst medium is explored. Additionally, direct measurements of the lateral expansion rate of the radio afterglow image size allow us to estimate the initial Lorentz factor of the jet.

79 ASTRONOMY AND ASTROPHYSICS↗