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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Time-dependent density-functional tight-binding method with the third-order expansion of electron density

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

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

Comprehensive study of the magnetic phase transitions in Tb 3 Co combining thermal, magnetic and neutron diffraction measurements

A comprehensive study of the magnetic phase transitions in Tb 3 Co has been undertaken combining different techniques. Using single crystal neutron diffraction in the paramagnetic state a weak crystal structure distortion from the room temperature orthorhombic structure of the Fe 3 C type described with the Pnma space group toward structure with lower symmetry has been observed with cooling below 100 K. At 81 K there is a second order phase transition to an antiferromagnetic incommensurate phase with the propagation vector k = (0.155, 0, 0). As derived from thermal diffusivity measurements, the critical exponents for this transition are very close to the 3D-Heisenberg universality class, proving that the magnetic interactions are short-range but with a deviation from perfect isotropy due to crystal field effects. At T 2 ≈ 70 K there is another magnetic phase transition to a ferromagnetic state whose character is shown to be weakly first order. The low temperature magnetic state has a non-coplanar ferromagnetic structure with strong ferromagnetic components of Tb magnetic moments along the crystallographic c-axis. The application of an external magnetic field B = 2 T along the crystallographic c-axis suppresses the incommensurate antiferromagnetic phase and gives rise to the ferromagnetic phase. The magnetic entropy peak change as well as the refrigerant capacity indicate that Tb 3 Co is a competitive magnetocaloric material in this temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

The scattering of spinning hadrons from lattice QCD

Hadron spectroscopy is predominantly the study of resonances that decay via the strong interaction into a multitude of stable hadrons, such as the pion. The vast majority of resonances decay via an intermediate hadron with non-zero intrinsic spin. In this thesis, I will present the results of scattering calculations featuring mesons with non-zero intrinsic spin. Before doing so, I will first give a brief introduction to QCD and review the framework necessary to perform lattice QCD calculations in Chapters 1 and 2. In Chapter 3, I present the first lattice calculation of ?? scattering in isospin-2. Here, ?? features in dynamically-coupled 3S1 and 3D1 partial-waves with JP=1+. No resonance enhancement is anticipated in the flavour exotic isospin-2 channel and as such it provides an ideal testing ground for this first calculation. I work at heavier than physical quark masses at the SU(3)F point where the up, down and strange quarks are mass degenerate. Finite-volume spectra are calculated and, utilising the relationship between the discrete energy spectrum and the infinite-volume scattering amplitudes, partial-wave amplitudes with J?3 and the degree of dynamical mixing between the coupled 3S1 and 3D1 channels are determined. In Chapter 4, I investigate ?? in isospin-1 where the a1 axial-vector resonance is expected to feature. Here, I present a discussion on G-parity and Bose-symmetry at the SU(3)F point. Working at heavier than physical quark masses, the resulting finite volume spectrum suggests that the a1 is a bound-state and that the 3S1- and 3D1-wave, ?? scattering amplitudes are similar to those in isospin-2. I present the first calculation of coupled ?? and ?? scattering in Chapter 5 where resonant enhancement is seen experimentally in the JP=1+ channel. Working at a somewhat lighter pion mass than in previous chapters, the finite-volume spectra are determined and the scattering amplitudes are calculated. Analytically continuing the amplitudes into the complex energy plane, a resonance pole is found, interpreted as the analogue of the b1 axial-vector, which couples dominantly to 3S1-wave ??, with a much-suppressed coupling to 3D1-wave ??, and a negligible coupling to ??. In Chapter 6, the exotic JPC=1?+ channel is studied. These quantum numbers are not allowed in the quark model but can be obtained, for example, through a gluonic excitation coupled to a quark-antiquark pair. In this exploratory calculation, performed at the SU(3)F point, the finite-volume spectra and coupled-channel scattering amplitudes are presented. A single resonance pole is found, interpreted as the exotic ?1, and couplings to meson-meson channels, including for example ??{1P1}, ???{1P1} and ??{3P1}, are calculated for the first time in lattice QCD. In order to minimally present the contents of a unitary n-channel scattering matrix, I introduce, in Chapter 7, an n-channel generalisation of the traditional two-channel Stapp parameterisation.

Woss, Antoni↗
DOE OSTI2014

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Quantum-chemical computational methods are benchmarked for their ability to describe conical intersections in a series of organic molecules and models of biological chromophores. Reference results for the geometries, relative energies, and branching planes of conical intersections are obtained using ab initio multireference configuration interaction with single and double excitations (MRCISD). They are compared with the results from more approximate methods, namely, the state-interaction state-averaged restricted ensemble-referenced Kohn-Sham method, spin-flip time-dependent density functional theory, and a semiempirical MRCISD approach using an orthogonalization-corrected model. It is demonstrated that these approximate methods reproduce the ab initio reference data very well, with root-mean-square deviations in the optimized geometries of the order of 0.1 Å or less and with reasonable agreement in the computed relative energies. A detailed analysis of the branching plane vectors shows that all currently applied methods yield similar nuclear displacements for escaping the strong non-adiabatic coupling region near the conical intersections. Our comparisons support the use of the tested quantum-chemical methods for modeling the photochemistry of large organic and biological systems.

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

Generalized parton distributions from lattice QCD with asymmetric momentum transfer: Axial-vector case

Recently, we made significant advancements in improving the computational efficiency of lattice QCD calculations for generalized parton distributions (GPDs). This progress was achieved by adopting calculations of matrix elements in asymmetric frames, deviating from the computationally-expensive symmetric frame typically used, and allowing freedom in the choice for the distribution of the momentum transfer between the initial and final states. A crucial aspect of this approach involves the adoption of a Lorentz covariant parametrization for the matrix elements, introducing Lorentz-invariant amplitudes. This approach also allows us to propose an alternative definition of quasi-GPDs, ensuring frame independence and potentially reduce power corrections in matching to light cone GPDs. In our previous work, we presented lattice QCD results for twist-2 unpolarized GPDs ( H and E ) of quarks obtained from calculations performed in asymmetric frames at zero skewness. Building upon this work, we now introduce a novel Lorentz covariant parametrization for the axial-vector matrix elements. We employ this parametrization to compute the axial-vector GPD H ˜ at zero skewness, using an N f = 2 + 1 + 1 ensemble of twisted mass fermions with clover improvement. The light-quark masses employed in our calculations correspond to a pion mass of approximately 260 MeV. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Analysis of events with b-jets and a pair of leptons of the same charge in pp collisions at √s = 8 TeV with the ATLAS detector

An analysis is presented of events containing jets including at least one b -tagged jet, sizeable missing transverse momentum, and at least two leptons including a pair of the same electric charge, with the scalar sum of the jet and lepton transverse momenta being large. A data sample with an integrated luminosity of 20.3 fb –1 of pp collisions at √s = 8 TeV recorded by the ATLAS detector at the Large Hadron Collider is used. Standard Model processes rarely produce these final states, but there are several models of physics beyond the Standard Model that predict an enhanced rate of production of such events; the ones considered here are production of vector-like quarks, enhanced four-top-quark production, pair production of chiral b'-quarks, and production of two positively charged top quarks. Eleven signal regions are defined; subsets of these regions are combined when searching for each class of models. In the three signal regions primarily sensitive to positively charged top quark pair production, the data yield is consistent with the background expectation. There are more data events than expected from background in the set of eight signal regions defined for searching for vector-like quarks and chiral b'-quarks, but the significance of the discrepancy is less than two standard deviations. Furthermore, the discrepancy reaches 2.5 standard deviations in the set of five signal regions defined for searching for four-top-quark production. The results are used to set 95% CL limits on various models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

The leptoquark hunter’s guide: pair production

Leptoquarks occur in many new physics scenarios and could be the next big discovery at the LHC. The purpose of this paper is to point out that a model-independent search strategy covering all possible leptoquarks is possible and has not yet been fully exploited. To be systematic we organize the possible leptoquark final states according to a leptoquark matrix with entries corresponding to nine experimentally distinguishable leptoquark decays: any of {light-jet, b-jet, top} with any of {neutrino, e/μ, τ}. The 9 possibilities can be explored in a largely model-independent fashion with pair-production of leptoquarks at the LHC. We assess the status of experimental searches for the 9 components of the leptoquark matrix, pointing out which 3 have not been adequately covered. We argue that experimenters publish bounds on leptoquark cross sections as functions of mass for as wide a range of leptoquark masses as possible. Such bounds are essential for reliable recasts to general leptoquark models. To demonstrate the utility of the leptoquark matrix approach we collect and summarize searches with the same final states as leptoquark pair production and use them to derive bounds on a complete set of Minimal Leptoquark models which span all possible flavor and gauge representations for scalar and vector leptoquarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

CGC for ultra-peripheral Pb+Pb collisions at the Large Hadron Collider: a more realistic calculation

We provide the first calculation of two-gluon production at mid-rapidity in ultra-peripheral collisions in the Color Glass Condensate framework. To estimate systematic uncertainty associated with poor understanding of the wave function of the nearly real photon, we consider two diametrically different models: the dilute quark-antiquark dipole approximation and a vector meson, in which color charge density is approximated by McLerran-Venugopalan model. In the experimentally relevant range, the target nucleus can be faithfully approximated by a highly saturated state. This simplification enables us to perform efficient numerical simulations and extract the two-gluon correlation functions and the associated azimuthal harmonics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Corroborating VNA and thermal measurements of transmission loss on the DIII-D ECH waveguide system

Electron cyclotron heating (ECH) and current drive (ECCD) will play a large role in tokamak-based fusion reactors. At the DIII-D tokamak, 110 GHz microwaves injected into the plasma can provide core heating and current drive as well as impurity control, neoclassical tearing mode mitigation, and breakdown assistance. Understanding the physics of these processes relies on accurate estimates of injected ECH power. DIII-D’s ECH system consists of six MW-class Microwave Power Products (MPP) gyrotron microwave sources. Operating the gyrotrons far from the tokamak removes them from magnetic field interference, so 31.75 mm inner-diameter corrugated waveguides transmit the microwave power the 80 m from the gyrotrons to steerable launchers in the tokamak chamber. Estimates of injected power rely on knowing the generated power at the source and then subtracting transmission loss. Conventional transmission loss measurements based on calorimetric dummy loads are onerous and only possible during extended maintenance periods. This work examines two tools that provide more flexibility for the transmission loss measurements. Furthermore, a resistive temperature detector (RTD) array installed along a waveguide measures heat lost to the transmission line, and low power time domain reflectometry (TDR) measurements with a vector network analyzer (VNA) allows loss measurements without burdensome hardware modifications.

ECH↗
DOE OSTI2015

Exact solution for inner displacements of graphene lattice

It is shown that in the frame of lattice statics approach to finding elastic moduli the homogeneous deformation of graphene monolayer transfers it into the non-equilibrium state. It is necessary to shift part of graphene atoms which form one of its “triangular” sublattices with respect to atoms of another sublattice in order to provide the sample minimum potential energy in a deformed state, while each sublattice is deformed homogeneously. Taking into account these inner displacements of graphene lattice allows obtaining more precise estimations of its elastic moduli. The exact expression for the vector of inner displacements depending on applied deformations and specimen size is found.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Band mixing in 96,98 Mo isotopes *

Abstract We use the two lowest weight states to fit E 2 strengths connecting the and transitions in Mo. Our results confirm that the and states are maximally mixed, and that the states are weakly mixed in both nuclei. An appropriate Hamiltonian to represent the band mixing is found to be exactly solvable, and its eigenstates can be expressed as the basis vectors in the configuration mixing scheme and interacting boson model. The interacting boson model and coexistence mixing configuration under the solvable methods are suitable models for analyzing the band mixing with high accuracy.

Physics↗
DOE OSTI2025

Sensitivity to longitudinal vector boson scattering and doubly charged Higgs boson production in $W^± W^± jj$ at future hadron colliders

We study the sensitivity to longitudinal vector boson scattering at a 27-, 50-, and 100-TeV pp collider using events containing two leptonically decaying same-electric-charge 𝑊 bosons produced in association with two jets. The baseline FCC-hh detector parametrization within the D ELPHES framework is used under the assumption of fully efficient pileup mitigation. A tightly constrained phase space with a dijet mass greater than 2 TeV is considered in order to suppress the impact of potential instrumental backgrounds. Based on this setup, the expected sensitivity to the production of longitudinally polarized same-sign 𝑊 boson pairs is evaluated. Additionally, expected limits are set on doubly charged Higgs bosons produced via vector boson fusion processes and decaying to same-sign 𝑊 boson pairs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Phenomenological three-orbital spin-fermion model for cuprates

A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is proposed and investigated via Monte Carlo simulations. The strong Coulomb repulsion among d electrons in the Cu orbitals is phenomenologically replaced by an exchange coupling between the spins of the itinerant electrons and localized spins at the Cu sites, formally similar to double-exchange models for manganites. This interaction induces a charge-transfer insulator gap in the undoped case (five electrons per unit cell). Adding a small antiferromagnetic Heisenberg coupling between localized spins reinforces the global tendency towards antiferromagnetic order. To perform numerical calculations the localized spins are considered classical as in previous related efforts. Here, undoped and doped 8×8 clusters are analyzed in a wide range of temperatures. The numerical results reproduce experimental features in the one-particle spectral function and the density of states, such as: (i) the formation of a Zhang-Rice-like band with a dispersion on the order of ~0.5 eV and with rotational symmetry about the wave-vector (π/2,π/2) at the top of the band and (ii) the opening of a pseudogap at the chemical potential upon doping. We also observed incipient tendencies towards spin incommensurability. This simple model allows for an unbiased study of charge-transfer insulators and offers a formalism intermediate between standard mean-field approximations that fail at finite temperatures in regimes with short-range order and sophisticated quantum Monte Carlo techniques that suffer sign problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electronic structure of the quadrupolar ordered heavy-fermion compound YbRu 2 Ge 2 measured by angle-resolved photoemission

We studied the electronic structure of the heavy-fermion compound Yb(Ru 1–x Rh x ) 2 Ge 2 with x = 0 and nominally x = 0.125 using ARPES and LDA calculations. We find a valence band structure of Yb corresponding to a noninteger valence close to 3+. The three observed crystal electric field levels with a splitting of 32 and 75 meV confirm the suggested configuration with a quasiquartet ground state. The experimentally determined band structure of the conduction electrons with predominantly Ru 4d character is well reproduced by our calculations. YbRu 2 Ge 2 undergoes a nonmagnetic phase transition into a ferroquadrupolar ordered state below 10.2 K and then to an antiferromagnetically ordered state below 6.5 K. A small hole Fermi surface shows nesting features in our calculated band structure and its size determined by ARPES is close to the magnetic ordering wave vector found in neutron scattering. The transitions are suppressed when YbRu 2 Ge 2 is doped with 12.5% Rh. In conclusion, the electron doping leads to a shift of the band structure and successive Lifshitz transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

A Machine Learning based Approach of Estimating Equivalent Circuit Model Parameters at Different SoCs of Li-ion Batteries from Voltage Relaxation

Abstract: In this study, an approach of estimating the equivalent circuit model (ECM) parameters for Li-ion batteries (LIBs) is proposed based on the voltage value at different intervals while relaxing the LIB after discharge. The typical approach for estimating ECM parameters of a LIB is to conduct electrochemical impedance spectroscopy (EIS) measurements at different frequencies and fit them to a predefined circuit model, which requires additional measuring arrangements and specialized devices. The proposed methodology utilizes four different voltages at 0s, 60s, 360s, and 1800s alongside the specific state of charge (SoC) value for a specific constant discharge current value of ~1C until the relaxation stage to train and evaluate three regression-based machine learning models— Support Vector Regression (SVR), Extreme Gradient Boosting (XGBoost), and Gaussian Process Regression (GPR)—for estimating the ECM parameters of the selected model. Bayesian optimization is employed for hyperparameter tuning to achieve optimal performance for all the regressor models, among which, the GPR provided the best performance with the root-mean-squared error (RMSE) of less than 4x10-4 on average for the resistive components and less than 0.27 for capacitive components with excellent R2 scores. The simplicity of the approach enables it to eliminate the need for sophisticated measuring equipment and computation power.

Sagar, Md. Samiul [The University of Alabama (UA)]↗
NASA NTRS1978

Boundary conditions for multistep finite-difference methods for time-dependent equations

The stability and accuracy of various boundary treatments are analyzed for the two-step Richtmyer and MacCormack methods. Special attention is paid to ways of imposing the extra boundary conditions after the first step of the two-step process. The theory of Kreiss is used to study stability properties for both scalar and vector equations. The theory of Skollermo is used to compare accuracies of the various methods. Computations were also performed on both wavelike equations and on systems that approach a steady state. Several suggestions are given for more reliable boundary treatments.

Gottlieb, D.↗
NASA NTRS1984

State estimation Kalman filter using optical processings Noise statistics known

Reference is made to a study by Casasent et al. (1983), which gave a description of a frequency-multiplexed acoustooptic processor and showed how it was capable of performing all the individual operations required in Kalman filtering. The data flow and organization of all required operations however, were not detailed in that study. Consideration is given here to a simpler Kalman filter state estimation problem. Equally spaced time-sampled intervals (k times T sub s, with k the iterative time index) are assumed. It is further assumed that the system noise vector w and the measurement noise vector v are uncorrelated and Gaussian distributed and that the noise statistics (Q and R) and the system model (Phi, Gamma, H) are known. The error covariance matrix P and the extrapolated error covariance matrix M can thus be precomputed and the Kalman gain matrix K sub k can be precomputed and stored for each input time sample.

Jackson, J.↗