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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Global optimal energy management control strategies for connected four‐wheel‐drive hybrid electric vehicles

This study presents a novel decentralised hierarchical global energy management control strategy for a group of connected four‐wheel‐drive hybrid electric vehicles (HEVs) in urban road conditions. In the higher level controller, signal phase and timing information and the optimal cruising velocity are combined to generate the target velocities for the HEVs. A model predictive control framework that focuses on the tracking of the target velocity and the associated desired control variable for every individual vehicle is proposed for the prediction of the optimal velocity that compromises fuel economy, mobility and safety. In the lower level controller, a dynamic programming problem is formulated that utilises the predicted velocity for the global energy management optimisation of every individual HEV. Simulation results validate the advantages of the proposed higher and lower level controllers.

Qiu, Lihong↗
DOE OSTI2018

Closed‐loop hierarchical control strategies for connected and autonomous hybrid electric vehicles with random errors

This study presents a closed‐loop hierarchical control strategy for a group of connected and autonomous hybrid electric vehicles (HEVs) with the purpose of optimising fuel economy while guaranteeing traffic mobility and vehicle safety. In the hierarchical control architecture, a decentralised stochastic model predictive control (SMPC)‐based higher level controller incorporating signal phase and timing information is formulated to optimise the velocity profile of each vehicle, and an adaptive equivalent consumption minimisation strategy based lower level controller is employed for the energy management control of the HEVs. Creatively, random errors of the control variable are considered in the SMPC framework. The errors are discretised and modelled as a Markov process and the state transition matrix of the errors is generated randomly to capture the error transition dynamics. To solve the SMPC problem more efficiently, a scenario‐based SMPC is employed. Moreover, the propulsion and recuperation efficiencies of the lower level controller are calculated at each time step with measurable variables, and fed back to the higher level controller for velocity optimisation in next time step. Simulation results validate the control effectiveness and advantages of the proposed control architecture.

Qiu, Shaolin↗
DOE OSTI2014

Very Long Baseline polarimetry and the γ -ray connection in Markarian 421 during the broadband campaign in 2011

Context. This is the third paper in a series devoted to the analysis of the multiwavelength data from a campaign on the nearby (z = 0.03) TeV blazar Mrk 421 during 2011. Aims. In this study, we investigate the structure of the high angular resolution polarization, the magnetic topology, the total intensity light curve, the γ-ray flux, and the photon index. We describe how they evolve and how they are connected. Methods. We analyzed data in polarized intensity obtained with the Very Long Baseline Array (VLBA) at twelve epochs (one observation per month from January to December 2011) at 15, 24, and 43 GHz. For the absolute orientation of the electric vector position angles (EVPA) we used the D-terms method; we also confirm its accuracy. We also used γ-ray data from the Fermi Large Area Telescope on weekly time bins throughout 2011. Results. The source shows polarized emission, and its properties vary with time, frequency, and location along the jet. The core mean polarization fraction is generally between 1% and 2%, with a 4% peak at 43 GHz in March; the polarization angle is variable, mainly at 15 GHz, where it changes frequently, and less so at 43 GHz, where it oscillates in the range 114°-173°. The jet polarization properties are more stable, with a fractional polarization of around 16% and a polarization angle nearly perpendicular to the jet axis. The average flux and photon index at γ-ray energies are (17.4 ± 0.5) × 10 -8 ph cm -2 s -1 and Γ = 1.77 ± 0.02. The γ-ray light curve shows variability, with a main peak of (38 ± 11) × 10 -8 ph cm -2 s -1 at the beginning of March and two later peaks centered on September 8 and November 13. The first γ-ray peak appears to be associated with the peak in the core polarized emission at 43 GHz, as well as with the total intensity light curve. A discrete correlation function analysis yields a correlation coefficient of 0.54 at zero delay, with a significance level >99.7%. Conclusions. With this multifrequency study, we accurately determine the polarization properties of Mrk 421, both in the core and in the jet region. The radio and γ-ray light curves are correlated. The observed EVPA variability at 15 GHz is partly due to opacity and partly to a variable Faraday rotation effect. Finally, to explain the residual variability of the intrinsic polarization angle and the low degree of polarization in the core region, we invoke a blend of variable cross-polarized subcomponents with different polarization properties within the beam.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Exploring the connection between compact object mergers and fast X-ray transients

Context. The connection between compact object mergers and some extragalactic fast X-ray transients (FXRTs) has long been hypothesised but never ultimately established. Aims. In this work, we investigate two FXRTs, the LEIA X-ray Transient LXT 240402A and the Einstein Probe EP 250207b, whose precise positions lie close to nearby (z ≲ 0.1) quiescent galaxies with a negligible probability of chance coincidence, identifying them as particularly promising cases of merger-driven explosions in the local Universe. Methods. We used Chandra to derive accurate localisations for both events and secure otherwise ambiguous associations with their optical counterparts. Deep optical and near-infrared observations with VLT, GTC, and LBT were performed to characterise the surrounding environment and search for kilonova emission, the hallmark of neutron star mergers. Complementary early-time X-ray monitoring with Swift and Einstein Probe was used to constrain the non-thermal afterglow. Results. We find that both FXRTs remain compatible with a compact binary merger progenitor, which produced low-mass ejecta and kilonova emission subdominant to the afterglow. However, alternative explanations such as a distant (z ≳ 1) core-collapse supernova cannot be conclusively ruled out.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Digital Rocks Portal (Digital Porous Media): Connecting data, simulation and community

Digital Rocks Portal (DRP, https://www.digitalrocksportal.org) organizes and preserves imaged datasets and experimental measurements of porous materials in subsurface, and beyond, with the mission to connect them to simulation and analysis, as well as educate the research community. We have over 150 projects represented in more than 200 publications, and an active community that reuses the data, most recently in multiple machine learning applications for automating image analysis as well as the prediction of transport. Such automation is crucial for performing formation evaluation tasks in near-real time. We present benchmark datasets that have played a role in recent machine learning prediction successes in the field. We further discuss the vision for further research advances, educational materials, as well as growth and sustainability plan of this digital rock physics community resource. In particular, we are in the process of expanding into a broader repository of engineered porous materials, specifically those for energy storage and the portal will transition to Digital Porous Media (DPM) in near future.

58 GEOSCIENCES↗
DOE OSTI2013

Competition of the connectivity with the local and the global order in polymer melts and crystals

The competition between the connectivity and the local or global order in model fully flexible chain molecules is investigated by molecular-dynamics simulations. States with both missing (melts) and high (crystal) global order are considered. Local order is characterized within the first coordination shell (FCS) of a tagged monomer and found to be lower than in atomic systems in both melt and crystal. The role played by the bonds linking the tagged monomer to FCS monomers (radial bonds), and the bonds linking two FCS monomers (shell bonds) is investigated. The detailed analysis in terms of Steinhardt's orientation order parameters Q{sub l} (l = 2 − 10) reveals that increasing the number of shell bonds decreases the FCS order in both melt and crystal. Differently, the FCS arrangements organize the radial bonds. Even if the molecular chains are fully flexible, the distribution of the angle formed by adjacent radial bonds exhibits sharp contributions at the characteristic angles θ ≈ 70°, 122°, 180°. The fractions of adjacent radial bonds with θ ≈ 122°, 180° are enhanced by the global order of the crystal, whereas the fraction with 70° ≲ θ ≲ 110° is nearly unaffected by the crystallization. Kink defects, i.e., large lateral displacements of the chains, are evidenced in the crystalline state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

On the stability analysis of a pair of van der Pol oscillators with delayed self-connection, position and velocity couplings

In this paper, we perform a stability analysis of a pair of van der Pol oscillators with delayed self-connection, position and velocity couplings. Bifurcation diagram of the damping, position and velocity coupling strengths is constructed, which gives insight into how stability boundary curves come into existence and how these curves evolve from small closed loops into open-ended curves. The van der Pol oscillator has been considered by many researchers as the nodes for various networks. It is inherently unstable at the zero equilibrium. Stability control of a network is always an important problem. Currently, the stabilization of the zero equilibrium of a pair of van der Pol oscillators can be achieved only for small damping strength by using delayed velocity coupling. An interesting question arises naturally: can the zero equilibrium be stabilized for an arbitrarily large value of the damping strength? We prove that it can be. In addition, a simple condition is given on how to choose the feedback parameters to achieve such goal. We further investigate how the in-phase mode or the out-of-phase mode of a periodic solution is related to the stability boundary curve that it emerges from a Hopf bifurcation. Analytical expression of a periodic solution is derived using an integration method. Some illustrative examples show that the theoretical prediction and numerical simulation are in good agreement.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, –CH{sub 2}, groups and the other one is composed of one, two, or three –CH{sub 2} groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, –COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au–S bonds localized at the molecule-electrode interfaces and the electronic coupling between –COOH and S dominate the low-bias junction conductance. Following the increase of the number of the –CH{sub 2} groups, the coupling between –COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.

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

Purely non-local Hamiltonian formalism, Kohno connections and ∨-systems

In this paper, we extend purely non-local Hamiltonian formalism to a class of Riemannian F-manifolds, without assumptions on the semisimplicity of the product ○ or on the flatness of the connection ∇. In the flat case, we show that the recurrence relations for the principal hierarchy can be re-interpreted using a local and purely non-local Hamiltonian operators and in this case they split into two Lenard-Magri chains, one involving the even terms, the other involving the odd terms. Furthermore, we give an elementary proof that the Kohno property and the ∨-system condition are equivalent under suitable assumptions and we show how to associate a purely non-local Hamiltonian structure to any ∨-system, including degenerate ones.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem

The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N{sub 2}, O{sub 2}, and the polyyne C{sub 10}H{sub 2}) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.

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

Design, fabrication, and properties of 2-2 connectivity cement/polymer based piezoelectric composites with varied piezoelectric phase distribution

The laminated 2-2 connectivity cement/polymer based piezoelectric composites with varied piezoelectric phase distribution were fabricated by employing Lead Zirconium Titanate ceramic as active phase, and mixture of cement powder, epoxy resin, and hardener as matrix phase with a mass proportion of 4:4:1. The dielectric, piezoelectric, and electromechanical coupling properties of the composites were studied. The composites with large total volume fraction of piezoelectric phase have large piezoelectric strain constant and relative permittivity, and the piezoelectric and dielectric properties of the composites are independent of the dimensional variations of the piezoelectric ceramic layer. The composites with small total volume fraction of piezoelectric phase have large piezoelectric voltage constant, but also large dielectric loss. The composite with gradually increased dimension of piezoelectric ceramic layer has the smallest dielectric loss, and that with the gradually increased dimension of matrix layer has the largest piezoelectric voltage constant. The novel piezoelectric composites show potential applications in fabricating ultrasonic transducers with varied surface vibration amplitude of the transducer.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids—The renormalized ALDA and electron gas kernels

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently introduced renormalized adiabatic local-density approximation (rALDA) and also kernels which (a) satisfy known exact limits of the HEG, (b) carry a frequency dependence, or (c) display a 1/k{sup 2} divergence for small wavevectors. After generalizing the kernels to inhomogeneous systems through a reciprocal-space averaging procedure, we calculate the lattice constants and bulk moduli of a test set of 10 solids consisting of tetrahedrally bonded semiconductors (C, Si, SiC), ionic compounds (MgO, LiCl, LiF), and metals (Al, Na, Cu, Pd). We also consider the atomization energy of the H{sub 2} molecule. We compare the results calculated with different kernels to those obtained from the random-phase approximation (RPA) and to experimental measurements. We demonstrate that the model kernels correct the RPA’s tendency to overestimate the magnitude of the correlation energy whilst maintaining a high-accuracy description of structural properties.

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

Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel

A self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem, employing the frequency-dependent exact exchange kernel f{sub x} is presented. The resulting SC-exact-exchange-only (EXX)-ACFD method leads to even more accurate correlation potentials than those obtained within the direct random phase approximation (dRPA). In contrast to dRPA methods, not only the Coulomb kernel but also the exact exchange kernel f{sub x} is taken into account in the EXX-ACFD correlation which results in a method that, unlike dRPA methods, is free of self-correlations, i.e., a method that treats exactly all one-electron systems, like, e.g., the hydrogen atom. The self-consistent evaluation of EXX-ACFD total energies improves the accuracy compared to EXX-ACFD total energies evaluated non-self-consistently with EXX or dRPA orbitals and eigenvalues. Reaction energies of a set of small molecules, for which highly accurate experimental reference data are available, are calculated and compared to quantum chemistry methods like Møller-Plesset perturbation theory of second order (MP2) or coupled cluster methods [CCSD, coupled cluster singles, doubles, and perturbative triples (CCSD(T))]. Moreover, we compare our methods to other ACFD variants like dRPA combined with perturbative corrections such as the second order screened exchange corrections or a renormalized singles correction. Similarly, the performance of our EXX-ACFD methods is investigated for the non-covalently bonded dimers of the S22 reference set and for potential energy curves of noble gas, water, and benzene dimers. The computational effort of the SC-EXX-ACFD method exhibits the same scaling of N{sup 5} with respect to the system size N as the non-self-consistent evaluation of only the EXX-ACFD correlation energy; however, the prefactor increases significantly. Reaction energies from the SC-EXX-ACFD method deviate quite little from EXX-ACFD energies obtained non-self-consistently with dRPA orbitals and eigenvalues, and the deviation reduces even further if the Coulomb kernel is scaled by a factor of 0.75 in the dRPA to reduce self-correlations in the dRPA correlation potential. For larger systems, such a non-self-consistent EXX-ACFD method is a competitive alternative to high-level wave-function-based methods, yielding higher accuracy than MP2 and CCSD methods while exhibiting a better scaling of the computational effort than CCSD or CCSD(T) methods. Moreover, EXX-ACFD methods were shown to be applicable in situation characterized by static correlation.

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

Supernovae and gamma-ray bursts connection

I’ll review the status of the Supernova/Gamma-Ray Burst connection. Several pieces of evidence suggest that long duration Gamma-ray Bursts are associated with bright SNe-Ic. However recent works suggest that GRBs might be produced in tight binary systems composed of a massive carbon-oxygen cores and a neutron star companion. Current estimates of the SN and GRB rates yield a ratio GRB/SNe-Ibc in the range ∼ 0.4% − 3%.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Note: Decoupling design for high frequency piezoelectric ultrasonic transducers with their clamping connections

This work presents the flexure-mechanism based decoupling design between high frequency piezoelectric ultrasonic transducers and their clamping connections to improve ultrasonic energy transmission efficiency. The ring, prismatic beam, and circular notched hinge based flanges were presented, and the crucial geometric dimensions of the transducers with the flexure decoupling flanges were determined. Finite element analysis (FEA) was carried out to investigate the dynamic characteristics of the transducers. Finally, experiments were conducted to examine and verify the effects of the proposed decoupling flanges. FEA and experimental results show that smaller frequency deviations and larger tip displacement amplitudes have been achieved by using the transducers with the flexure flanges compared with the transducer with a rigid ring-type flange, and thus the ultrasonic transmission efficiency can be improved through the flexure flanges.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Collective dynamic dipole moment and orientation fluctuations, cooperative hydrogen bond relaxations, and their connections to dielectric relaxation in ionic acetamide deep eutectics: Microscopic insight from simulations

The paper reports a detailed simulation study on collective reorientational relaxation, cooperative hydrogen bond (H-bond) fluctuations, and their connections to dielectric relaxation (DR) in deep eutectic solvents made of acetamide and three uni-univalent electrolytes, lithium nitrate (LiNO{sub 3}), lithium bromide (LiBr), and lithium perchlorate (LiClO{sub 4}). Because cooperative H-bond fluctuations and ion migration complicate the straightforward interpretation of measured DR timescales in terms of molecular dipolar rotations for these conducting media which support extensive intra- and inter-species H-bonding, one needs to separate out the individual components from the overall relaxation for examining the microscopic origin of various timescales. The present study does so and finds that reorientation of ion-complexed acetamide molecules generates relaxation timescales that are in sub-nanosecond to nanosecond range. This explains in molecular terms the nanosecond timescales reported by recent giga-Hertz DR measurements. Interestingly, the simulated survival timescale for the acetamide-Li{sup +} complex has been found to be a few tens of nanosecond, suggesting such a cation-complexed species may be responsible for a similar timescale reported by mega-Hertz DR measurements of acetamide/potassium thiocyanate deep eutectics near room temperature. The issue of collective versus single particle relaxation is discussed, and jump waiting time distributions are determined. Dependence on anion-identity in each of the cases has been examined. In short, the present study demonstrates that assumption of nano-sized domain formation is not required for explaining the DR detected nanosecond and longer timescales in these media.

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

Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function

Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green’s function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. In this study, to shed some light onto the iterative nature of the Green’s function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Macroscopic motion of sheath-connected blobs in magnetic fields with arbitrary topology

In this study, macroscopic motion of sheath-connected blobs in magnetic fields, having arbitrary topology of the field lines and unfrozen in plasma, is analyzed within the electrostatic limit. Two distinct cases of magnetic configurations, with small and large curvature of the field lines, are considered and the criterion to discern them is deduced. For magnetic configurations with small curvature of the field lines, it is demonstrated that asymmetry of plasma distribution at the blob ends can drive macroscopic motion of a filament due to formation of unequal sheath potentials and establishing the effective Boltzmann potential. For a specific case of magnetic fields with small curvature of the field lines and identical metrics at the sheaths, we show that macroscopic motion of a plasma filament is determined by an effective electrostatic potential, which remains constant in time. For magnetic configurations with large curvature of the field lines, it is shown that motion of sufficiently large blobs is governed by integral distribution of plasma and magnetic field parameters along the field lines leading to blob adjusting its shape and position to the lead of the magnetic field lines in the course of its motion, whereas propagation of small and medium sized blobs can be represented as mutually independent motion of filament transverse cross-sections across the magnetic field lines. In conclusion, the qualitative conclusions on regularities of filament motion are supplied with numerical simulations of blob dynamics in two cases of tokamak-like magnetic fields with sheared and non-sheared field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗