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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

Enhanced γ -Ray Emission from Neutron Unbound States Populated in β Decay

Total absorption spectroscopy was used to investigate the β -decay intensity to states above the neutron separation energy followed by γ -ray emission in 87,88 Br and 94 Rb. Accurate results were obtained thanks to the careful control of systematic errors. An unexpectedly large γ intensity was observed in all three cases extending well beyond the excitation energy region where neutron penetration is hindered by low neutron energy. The γ branching as a function of excitation energy was compared to Hauser-Feshbach model calculations. For 87 Br and 88 Br the branching reaches 57% and 20% respectively, and could be explained as a nuclear structure effect. Some of the states populated in the daughter can only decay through the emission of a large orbital angular momentum neutron with a strongly reduced barrier penetrability. In the case of neutron-rich 94 Rb the observed 4.5% branching is much larger than the calculations performed with standard nuclear statistical model parameters, even after proper correction for fluctuation effects on individual transition widths. The difference can be reconciled introducing an enhancement of one order-of-magnitude in the photon strength to neutron strength ratio. An increase in the photon strength function of such magnitude for very neutron-rich nuclei, if it proved to be correct, leads to a similar increase in the (n, γ) cross section that would have an impact on r process abundance calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Langmuir probe diagnostics of electron energy distributions with optical emission spectroscopy in capacitively coupled rf discharge in nitrogen

Measurements with a rf compensated Langmuir probe and optical emission spectroscopy are carried out in capacitively coupled rf (13.56 MHz) pure nitrogen N{sub 2} discharges at fixed rf voltage over a wide range of pressure, 30 to 400 mTorr. The electron energy probability function (EEPF) measured below 100 mTorr resembles a bi-Maxwellian-type distribution. At pressure range of 100-200 mTorr, the EEPF has non-Maxwellian distribution with a ''dip'' near 4.5 eV. At the highest pressure of 400 mTorr, the EEPF evolves into a Druyvestein-like distribution and the ''dip'' disappears. The electron density significantly decreases with increase in the N{sub 2} pressure. On the other hand, the electron temperatures gradually decrease with an increase in N{sub 2} pressure, reaching minimum at 150 mTorr, beyond which it abruptly increases. Such evolution of the EEPFs shape with gas pressure has been discussed in terms of non-local electron kinetics and heating mode transition. The emission intensities of nitrogen (0-0) band of second positive system at 337.1 nm and (0-0) band of first negative systems at 391.4 nm are used to determine the dependence of their radiative states N{sub 2}(C{sup 3}{Pi}{sub u}) and N{sub 2}{sup +}(B{sup 2}{Sigma}{sub u}{sup +}) with nitrogen pressure. It is observed that the pressure influences the radiative states differently owing to their different populating mechanisms. The vibrational temperature T{sub {nu}ib} and rotational temperature T{sub rot} are measured for the sequence ({Delta}{nu}=-2) of N{sub 2} second positive system (C{sup 3}{Pi}{yields}B{sup 3}{Pi}{sub g}) using the method of comparing the measured and calculated spectra with a chi-squared minimization procedure. It was found that both T{sub {nu}ib} and T{sub rot} have similar dependences with N{sub 2} pressure; peaked at 100 mTorr beyond which it monotonically decreases with increase in the N{sub 2} pressure. The correlation between the observed maximum value of T{sub {nu}ib} around 100 mTorr and the detected ''dip'' in the EEPF in the same pressure range has been discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

We provide a strategy to optimize density functional tight-binding (DFTB) parameterization for the calculation of the structures and properties of organic molecules consisting of hydrogen, carbon, nitrogen, and oxygen. We utilize an objective function based on similarity measurements and the Particle Swarm Optimization (PSO) method to find an optimal set of parameters. This objective function considers not only the common DFTB descriptors of binding energies and atomic forces but also incorporates relative energies of isomers into the fitting procedure for more chemistry-driven results. The quality in the description of the binding energies and atomic forces is measured based on the Ballester similarity index and relative energies through a similarity index induced by the Levenshtein edit distance to quantify the correct energetic order of isomers. Training and testing datasets were created to include all relevant chemical functional groups. Finally, the accuracy of this strategy is assessed, and its range of applicability is discussed by comparison against our previous parameterization. The improved performance of the new DFTB parameterization is validated with respect to the density functional theory large datasets QM-9 and ANI-1, where excellent agreement is found between the structures and properties available in these datasets, and the ones obtained with DFTB.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Total energy based flight control system

An integrated aircraft longitudinal flight control system uses a generalized thrust and elevator command computation (38), which accepts flight path angle, longitudinal acceleration command signals, along with associated feedback signals, to form energy rate error (20) and energy rate distribution error (18) signals. The engine thrust command is developed (22) as a function of the energy rate distribution error and the elevator position command is developed (26) as a function of the energy distribution error. For any vertical flight path and speed mode the outerloop errors are normalized (30, 34) to produce flight path angle and longitudinal acceleration commands. The system provides decoupled flight path and speed control for all control modes previously provided by the longitudinal autopilot, autothrottle and flight management systems.

Lambregts, Antonius A.↗
DOE OSTI2016

Experimental and theoretical study of rotationally inelastic diffraction of H{sub 2}(D{sub 2}) from methyl-terminated Si(111)

Fundamental details concerning the interaction between H{sub 2} and CH{sub 3}–Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H{sub 2} and D{sub 2} from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H{sub 2} compared to the strong RID features observed for D{sub 2} over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuation of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH{sub 3}–Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H{sub 2} and D{sub 2} have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H{sub 2} (D{sub 2}) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H{sub 2}(D{sub 2})/CH{sub 3}−Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H{sub 2} with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.

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

Exciton relaxation in carbon nanotubes via electronic-to-vibrational energy transfer

Covalent functionalization of semiconducting single-wall carbon nanotubes (CNTs) introduces new photoluminescent emitting states. These states are spatially localized around functionalization sites and strongly red-shifted relative to the emission commonly observed from the CNT band-edge exciton state. A particularly important feature of these localized exciton states is that because the exciton is no longer free to diffusively sample photoluminescent quenching sites along the CNT length, its lifetime is significantly extended. We have recently demonstrated that an important relaxation channel of such localized excitons is the electronic-to-vibrational energy transfer (EVET). This process is analogous to the Förster resonance energy transfer except the final state of this process is not electronically, but vibrationally excited molecules of the surrounding medium (e.g., solvent). In this work, we develop a theory of EVET for a nanostructure of arbitrary shape and apply it to the specific case of EVET-mediated relaxation of defect-localized excitons in a covalently functionalized CNT. Here, the resulting EVET relaxation times are in good agreement with experimental data.

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

Opening the Bandgap of Metallic Half-Heuslers via the Introduction of d–d Orbital Interactions

Half-Heusler compounds with semiconducting behavior have been developed as high-performance thermoelectric materials for power generation. Many half-Heusler compounds also exhibit metallic behavior without a bandgap and thus inferior thermoelectric performance. Here, taking metallic half-Heusler MgNiSb as an example, a bandgap opening strategy is proposed by introducing the d–d orbital interactions, which enables the opening of the bandgap and the improvement of the thermoelectric performance. The width of the bandgap can be engineered by tuning the strength of the d–d orbital interactions. The conduction type and the carrier density can also be modulated in the Mg 1- x Ti x NiSb system. Both improved n-type and p-type thermoelectric properties are realized, which are much higher than that of the metallic MgNiSb. The proposed bandgap opening strategy can be employed to design and develop new half-Heusler semiconductors for functional and energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electric Dipole Polarizability of Neutron Rich Nuclei

We report that insights into the equation of state of neutron rich matter obtained from the neutron skin thickness of 208 Pb are in sharp conflict with earlier measurements of the electric dipole polarizability. A set of accurately calibrated energy density functionals are used to highlight the tension and to articulate how a highly-intense Gamma Factory may help resolve the present dilemma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

Abstract High‐energy X‐ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long‐range order, but is underutilized for molecular complexes in solution. We demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal⋅⋅⋅metal distances separated by over 12 Å. The metal⋅⋅⋅metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub‐Ångström conformational differences by direct comparison of solution phase and solid‐state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

Xie, Zhu‐Lin↗
DOE OSTI2018

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

The conductor–like polarizable continuum model (C–PCM) with switching/Gaussian smooth discretization is a widely used implicit solvation model in quantum chemistry. We have previously implemented C–PCM solvation for Hartree–Fock (HF) and density functional theory (DFT) on graphical processing units (GPUs), enabling the quantum mechanical treatment of large solvated biomolecules. Here, we first propose a GPU–based algorithm for the PCM conjugate gradient linear solver that greatly improves the performance for very large molecules. The overhead for PCM–related evaluations now consumes less than 15% of the total runtime for DFT calculations on large molecules. Second, we demonstrate that our algorithms tailored for ground state C–PCM are transferable to excited state properties. Using a single GPU, our method evaluates the analytic gradient of the linear response PCM time–dependent density functional theory energy up to 80× faster than a conventional central processing unit (CPU)–based implementation. In addition, our C–PCM algorithms are transferable to other methods that require electrostatic potential (ESP) evaluations. For example, we achieve speed–ups of up to 130× for restricted ESP–based atomic charge evaluations, when compared to CPU–based codes. As a result, we also summarize and compare the different PCM cavity discretization schemes used in some popular quantum chemistry packages as a reference for both users and developers.

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

Prompt neutrinos and intrinsic charm at SHiP

We present a new evaluation of the far-forward neutrino plus antineutrino flux and number of events from charm hadron decays in a 400 GeV proton beam dump experiment like the Search for Hidden Particles (SHiP). Using next-to-leading order perturbative QCD and a model for intrinsic charm, we include intrinsic transverse momentum effects and other kinematic angular corrections. We compare this flux to a far-forward flux evaluated with next-to-leading order perturbative QCD, without intrinsic transverse momentum, that used the angular distribution of charm quarks rather than the neutrinos from their decays. The tau neutrino plus antineutrino number of events in the perturbative QCD evaluation is reduced by a factor of about three when intrinsic transverse momentum and the full decay kinematics are included. We show that intrinsic charm contributions can significantly enhance the number of events from neutrinos from charm hadron decays. Measurements of the number of events from tau neutrino plus antineutrino interactions and of the muon charge asymmetry as a function of energy can be used to constrain intrinsic charm models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Heavy flavour jet substructure

We present a comprehensive study of energy correlation functions and jet angularities for heavy-flavour QCD jets. In particular, we discuss the possibility of using these observables to expose the dead cone effect, i.e. the suppression of collinear QCD radiation around massive quarks, and to investigate the sensitivity of different observable definitions to the presence of quark masses. Our calculations are presented as all-order resummed predictions at next-to-leading-logarithmic accuracy, matched to (partial) fixed-order results to obtain a better description of the transition around the dead cone threshold. We also compare our analytic results with Pythia, Herwig and Sherpa Monte Carlo predictions to estimate the impact of non-perturbative contributions such as hadronisation, underlying events and B-hadron decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Search for dark matter in events with energetic, hadronically decaying top quarks and missing transverse momentum at $ \sqrt{s}=13 $ TeV

A search for dark matter is conducted in events with large missing transverse momentum and a hadronically decaying, Lorentz-boosted top quark. This study is performed using proton-proton collisions at a center-of-mass energy of 13 TeV, in data recorded by the CMS detector in 2016 at the LHC, corresponding to an integrated luminosity of 36 fb$^{−1}$. New substructure techniques, including the novel use of energy correlation functions, are utilized to identify the decay products of the top quark. With no significant deviations observed from predictions of the standard model, limits are placed on the production of new heavy bosons coupling to dark matter particles. For a scenario with purely vector-like or purely axial-vector-like flavor changing neutral currents, mediator masses between 0.20 and 1.75 TeV are excluded at 95% confidence level, given a sufficiently small dark matter mass. Scalar resonances decaying into a top quark and a dark matter fermion are excluded for masses below 3.4 TeV, assuming a dark matter mass of 100 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Toward multi-differential cross sections: measuring two angularities on a single jet

The analytic study of differential cross sections in QCD has typically focused on individual observables, such as mass or thrust, to great success. Here, we present a first study of double differential jet cross sections considering two recoil-free angularities measured on a single jet. By analyzing the phase space defined by the two angularities and using methods from soft-collinear effective theory, we prove that the double differential cross section factorizes at the boundaries of the phase space. We also show that the cross section in the bulk of the phase space cannot be factorized using only soft and collinear modes, excluding the possibility of a global factorization theorem in soft-collinear effective theory. Nevertheless, we are able to define a simple interpolation procedure that smoothly connects the factorization theorem at one boundary to the other. We present an explicit example of this at next-to-leading logarithmic accuracy and show that the interpolation is unique up to α s 4 order in the exponent of the cross section, under reasonable assumptions. This is evidence that the interpolation is sufficiently robust to account for all logarithms in the bulk of phase space to the accuracy of the boundary factorization theorem. We compare our analytic calculation of the double differential cross section to Monte Carlo simulation and find qualitative agreement. Because our arguments rely on general structures of the phase space, we expect that much of our analysis would be relevant for the study of phenomenologically well-motivated observables, such as N -subjettiness, energy correlation functions, and planar flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

On the closedness and geometry of tensor network state sets

Tensor network states (TNS) are a powerful approach for the study of strongly correlated quantum matter. The curse of dimensionality is addressed by parametrizing the many-body state in terms of a network of partially contracted tensors. These tensors form a substantially reduced set of effective degrees of freedom. In practical algorithms, functionals like energy expectation values or overlaps are optimized over certain sets of TNS. Concerning algorithmic stability, it is important whether the considered sets are closed because, otherwise, the algorithms may approach a boundary point that is outside the TNS set and tensor elements diverge. Here we discuss the closedness and geometries of TNS sets, and we propose regularizations for optimization problems on non-closed TNS sets. We show that sets of matrix product states (MPS) with open boundary conditions, tree tensor network states, and the multiscale entanglement renormalization ansatz are always closed, whereas sets of translation-invariant MPS with periodic boundary conditions (PBC), heterogeneous MPS with PBC, and projected entangled pair states are generally not closed. The latter is done using explicit examples like the W state, states that we call two-domain states, and fine-grained versions thereof.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Power System Transient Stability Analysis through a Homotopy Analysis Method

As an important function of energy management systems (EMSs), online contingency analysis plays an important role in providing power system security warnings of instability. At present, N-1 contingency analysis still relies on time-consuming numerical integration. To save computational cost, the paper proposes a quasi-analytical method to evaluate transient stability through time domain periodic solutions’ frequency sensitivities against initial values. First, dynamic systems described in classical models are modified into damping free systems whose solutions are either periodic or expanded (non-convergent). Second, because the sensitivities experience sharp changes when periodic solutions vanish and turn into expanded solutions, transient stability is assessed using the sensitivity. Third, homotopy analysis is introduced to extract frequency information and evaluate the sensitivities only from initial values so that time consuming numerical integration is avoided. Finally, a simple case is presented to demonstrate application of the proposed method, and simulation results show that the proposed method is promising.

Wang, Shaobu↗
DOE OSTI2019

Research on photoelectric properties of n-GaN (0001) surface with point defects via first-principles

In order to reveal the influence of n-type doping and point defects on the electronic and optical properties of GaN (0001) surface, the pristine and defective n-GaN (0001) surface models are established. The formation energy, work function, atomic structure, electronic and optical properties of these surfaces are discussed by first-principles calculations. The results show that the defects have the strong tendency to be close to the surface position, and the N interstitial defect (N{sub i}) and the Ga vacancy (V{sub Ga}) are easily formed. The work function of the surface with V{sub Ga} drops the greatest, and the conductivity of n-type increases. In addition, the absorption coefficient of the surface with various defects is smaller than that of the pristine n-type surface. The appropriate amount of Ga vacancies can increase the probability of electron emission, but it is not conducive to the absorption of photons.

77 NANOSCIENCE AND NANOTECHNOLOGY↗