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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impacts of Voltage-Based Grid Support Functions on Energy Production of PV Customers

This paper presents the impact of inverter grid- support functions (GSFs) on photovoltaic (PV) customer energy production on a real distribution feeder in Oahu, HI. These autonomous GSFs based on local voltage measurements are good alternatives to increase PV hosting capacity. However, these functions can result in PV energy curtailment to the customer, and this study addresses the concerns about the impact of inverter GSFs through detailed quasi-static time series (QSTS) simulations. It proposes four metrics: maximum and average GSF curtailment, average increased generation and average net generation change, to assess the impact of a given control on PV systems located on customer sites. It was found that curtailment of PV production is negligible for customers where peak voltage is within ANSI C84.1 range. A reliable relationship between curtailment and peak customer voltage is demonstrated, suggesting that peak voltage could be used as an indicator of customer curtailment.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Retrieving the energy-loss function from valence electron energy-loss spectrum: Separation of bulk-, surface-losses and Cherenkov radiation

With recent rapid advancement in electron microscopy instrumentation, in particular, bright electron sources and monochromators, valence electron energy-loss spectroscopy (VEELS) has become attractive for retrieving band structures, optical properties, dielectric functions and phonon information of materials. However, Cherenkov radiation and surface-loss contribution signi cantly alter ne structures of VEELS, even in simple semiconductors and insulators. This leads to the problem that dielectric function or bandgap structure of these materials cannot be determined correctly if these e ects are not removed. In this work we present a solution to this dilemma. We demonstrate that energy-loss function and real part of inverse complex dielectric function can be retrieved from raw data of VEELS. Based on the calculated example of Si, the limitation of our approach is discussed. We believe that our approach represents an improvement over previous procedures and has a broad prospect for applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Temporal evolution of ion energy distribution functions and ion charge states of Cr and Cr-Al pulsed arc plasmas

To study the temporal evolution of ion energy distribution functions, charge-state-resolved ion energy distribution functions of pulsed arc plasmas from Cr and Cr-Al cathodes were recorded with high time resolution by using direct data acquisition from a combined energy and mass analyzer. The authors find increases in intensities of singly charged ions, which is evidence that charge exchange reactions took place in both Cr and Cr-Al systems. In Cr-Al plasmas, the distributions of high-charge-state ions exhibit high energy tails 50 μs after discharge ignition, but no such tails were observed at 500 μs. The energy ratios of ions of different charge states at the beginning of the pulse, when less neutral atoms were in the space in front of the cathode, suggest that ions are accelerated by an electric field. The situation is not so clear after 50 μs due to particle collisions. The initial mean ion charge state of Cr was about the same in Cr and in Cr-Al plasmas, but it decreased more rapidly in Cr-Al plasmas compared to the decay in Cr plasma. The faster decay of the mean ion charge state and ion energy caused by the addition of Al into a pure Cr cathode suggests that the mean ion charge state is determined not only by ionization processes at the cathode spot but also by inelastic collision between different elements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1972

Energy distribution functions of kilovolt ions in a modified Penning discharge

The distribution function of ion energy parallel to the magnetic field of a Penning discharge was measured with a retarding potential energy analyzer. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field were made with a charge-exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and their kinetic temperatures are equal within experimental error. This suggests that turbulent processes previously observed Maxwellianize the velocity distribution along a radius in velocity space, and result in an isotropic energy distribution. The kinetic temperatures are on the order of kilovolts, and the tails of the ion energy distribution functions are Maxwellian up to a factor of 7 e-folds in energy. When the distributions depart from Maxwellian, they are enhanced above the Maxwellian tail. Above densities of about 10 to the 10th power particles/cc, this enhancement appears to be the result of a second, higher temperature Maxwellian distribution. At these high particle energies, only the ions perpendicular to the magnetic field lines were investigated.

Roth, J. R.↗
NASA NTRS1973

Energy distribution functions of kilovolt ions parallel and perpendicular to the magnetic field of a modified Penning discharge

The distribution function of ion energy parallel to the magnetic field of a modified Penning discharge has been measured with a retarding potential energy analyzer. These ions escaped through one of the throats of the magnetic mirror geometry. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field have been made with a charge exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and the parallel and perpendicular kinetic temperatures are equal within experimental error. These results suggest that turbulent processes previously observed in this discharge Maxwellianize the velocity distribution along a radius in velocity space and cause an isotropic energy distribution. When the distributions depart from Maxwellian, they are enhanced above the Maxwellian tail.

Roth, R. J.↗
NASA NTRS1972

Energy distribution functions of kilovolt ions in a modified Penning discharge.

The distribution function of ion energy parallel to the magnetic field of a modified Penning discharge has been measured with a retarding potential energy analyzer. These ions escaped through one of the throats of the magnetic mirror geometry. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field have been made with a charge-exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and the parallel and perpendicular kinetic temperatures are equal within experimental error. These results suggest that turbulent processes previously observed in this discharge Maxwellianize the velocity distribution along a radius in velocity space, and result in an isotropic energy distribution.

Roth, J. R.↗
NASA NTRS1973

Energy distribution functions of kilovolt ions in a modified Penning discharge.

The distribution function of ion energy parallel to the magnetic field of a modified Penning discharge has been measured with a retarding potential energy analyzer. These ions escaped through one of the throats of the magnetic mirror geometry. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field have been made with a charge-exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and the parallel and perpendicular kinetic temperatures are equal within experimental error. These results suggest that turbulent processes previously observed in this discharge Maxwellianize the velocity distribution along a radius in velocity space, and result in an isotropic energy distribution.

Roth, J. R.↗
DOE OSTI2020

Towards accurate orbital-free simulations: A generalized gradient approximation for the noninteracting free energy density functional

For orbital-free ab initio molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free energy. This is achieved by systematic finite-temperature extension of our recent LKT ground state non-interacting kinetic energy GGA functional (Phys. Rev. B 98, 041111(R) (2018)). We test the performance of the new functional first via static lattice calculations on crystalline aluminum and silicon. Then we compare deuterium equation of state results against both path-integral Monte Carlo and conventional (orbital-dependent) Kohn-Sham results. The new functional, denoted LKTF, outperforms the previous best semi-local free energy functional, VT84F (Phys. Rev. B 88, 161108(R) (2013)), and provides modestly faster simulations. Finally, we discuss subtleties of identification of kinetic and entropic contributions to non-interacting free-energy functionals obtained by extension from ground state orbital-free kinetic energy functionals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

HFBTHO-AD: Differentiation of a nuclear energy density functional code

The HFBTHO code implements a nuclear energy density functional solver to model the structure of atomic nuclei. HFBTHO has previously been used to calibrate energy functionals and perform sensitivity analysis by using derivative-free methods. To enable derivative-based optimization and uncertainty quantification approaches, we must compute the derivatives of HFBTHO outputs with respect to the parameters of the energy functional, which are a subset of all input parameters of the code. Here, we use the algorithmic/automatic differentiation (AD) tool Tapenade to differentiate HFBTHO. We compare the derivatives obtained using AD against finite-difference approximation and examine the performance of the derivative computation.

Algorithmic differentiation↗
DOE OSTI2016

Energy landscapes and functions of supramolecular systems

By means of two supramolecular systems—peptide amphiphiles engaged in hydrogen-bonded β-sheets, and chromophore amphiphiles driven to assemble by π-orbital overlaps—we show that the minima in the energy landscapes of supramolecular systems are defined by electrostatic repulsion and the ability of the dominant attractive forces to trap molecules in thermodynamically unfavourable configurations. Furthermore, these competing interactions can be selectively switched on and off, with the order of doing so determining the position of the final product in the energy landscape. Within the same energy landscape, the peptide-amphiphile system forms a thermodynamically favoured product characterized by long bundled fibres that promote biological cell adhesion and survival, and a metastable product characterized by short monodisperse fibres that interfere with adhesion and can lead to cell death. Our findings suggest that, in supramolecular systems, functions and energy landscapes are linked, superseding the more traditional connection between molecular design and function.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Descriptions of carbon isotopes within the energy density functional theory

Within the energy density functional (EDF) theory, the structure properties of Carbon isotopes are systematically studied. The shell model calculations are done for both even-A and odd-A nuclei, to study the structure of rich-neutron Carbon isotopes. The EDF theory indicates the single-neutron halo structures in {sup 15}C, {sup 17}C and {sup 19}C, and the two-neutron halo structures in {sup 16}C and {sup 22}C nuclei. It is also found that close to the neutron drip-line, there exist amazing increase in the neutron radii and decrease on the binding energies BE, which are tightly related with the blocking effect and correspondingly the blocking effect plays a significant role in the shell model configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Improved methods for Feynman path integral calculations and their application to calculate converged vibrational–rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane

We present an improved version of our “path-by-path” enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P{sup −6}) to O(P{sup −12}), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational–rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan–Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300–3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach

A theoretically informed Monte Carlo method is proposed for Monte Carlo simulation of liquid crystals on the basis of theoretical representations in terms of coarse-grained free energy functionals. The free energy functional is described in the framework of the Landau-de Gennes formalism. A piecewise finite element discretization is used to approximate the alignment field, thereby providing an excellent geometrical representation of curved interfaces and accurate integration of the free energy. The method is suitable for situations where the free energy functional includes highly non-linear terms, including chirality or high-order deformation modes. Finally, the validity of the method is established by comparing the results of Monte Carlo simulations to traditional Ginzburg-Landau minimizations of the free energy using a finite difference scheme, and its usefulness is demonstrated in the context of simulations of chiral liquid crystal droplets with and without nanoparticle inclusions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies

Functional uncertainty quantification (FunUQ) was recently proposed to quantify uncertainties in models and simulations that originate from input functions, as opposed to parameters. This paper extends here FunUQ to quantify uncertainties originating from interatomic potentials in isothermal-isobaric molecular dynamics (MD) simulations and to the calculation of defect formation energies. We derive and verify a computationally inexpensive expression to compute functional derivatives in MD based on perturbation theory. We show that this functional derivative of the quantities of interest (average internal energy, volume, and defect energies in our case) with respect to the interatomic potential can be used to predict those quantities for a different interatomic potential, without re-running the simulation. The codes and scripts to perform FunUQ in MD are freely available for download. In addition, to facilitate reproducibility and to enable use of best practices for the approach, we created Jupyter notebooks to perform FunUQ analysis on MD simulations and made them available for online simulation in nanoHUB. The tool uses cloud computing resources and users can view, edit, and run end-to-end workflows from a standard web-browser without the need to download or install any software.

36 MATERIALS SCIENCE↗