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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing the accuracy. Advances in real space methods include techniques for accurate computation of bandgaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods, including GW and density functional based techniques. To provide an improved foundation for these calculations, we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water

The fundamental understanding of intermolecular interactions of ionic liquids (ILs) with water is essential in predicting IL–water thermodynamic properties. In this study, intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium [DMIM]+ cation and nitrate [NO 3 ] – anion with water, employing quantum mechanics and molecular dynamics simulations. Molecular dynamics simulations were performed using a revised multipolar polarizable force field. The effect of water on ionic liquids was evaluated in terms of thermodynamic and dynamic properties. Thermodynamic properties included liquid densities ρ, excess molar volumes ΔV E , and liquid structures g(r)⁠. Dynamic properties included self-diffusion coefficients D of mixture constituents as a function of water concentration. The density of ionic liquid–water mixtures monotonically decrease with increasing concentration of water. A negative excess volume was obtained for low and high water concentrations, demonstrating strong intermolecular interactions of water with ionic liquid components. Liquid structures of ionic liquid–water mixtures revealed a tendency for anions to interact with cations at shorter intermolecular distances when the water concentration is increased. Diffusion rates were found to increase for all mixture components with increase in the fraction of water. A significant change in the diffusion rate was found at ~0.3 weight fraction of water. However, the water self-diffusion coefficient was dominant at all concentrations. Furthermore, the ratio of water/anion and anion/cation self-diffusion coefficients was found to decrease linearly with increasing concentration of water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Atomic forces from Dirac-Kohn-Sham equations: Implementation in flexible (APW+lo/LAPW)+LO basis set

The atomic forces formulation based on the Dirac-Kohn-Sham equation and the flexible (APW+lo/LAPW)+LO basis set is presented here. The formulation was implemented in the code FlapwMBPT and allows a user to easily switch between different basis functions of the augmentation type (APW or LAPW) and between different kind of local orbitals. Similar to the work (Phys.Rev.B 91 (2015) 035105), the implementation takes into account small discontinuities of the wave functions, density, and potential at the muffin-tin sphere boundaries. Applications to the materials with strong relativistic effects, such as $\alpha$-Uranium, PuCoGa$_{5}$, and FePt, demonstrate robustness of the method. The comparison of the calculated forces with the ones obtained by numerical differentiation of free energy shows close agreement with deviations about 0.1% or less.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Collapsing universe before time

Abstract In this note, we prove analytic bounds on the equation of state of a cosmological fluid composed of an arbitrary number of canonical scalars evolving in a negative multi-exponential potential. Because of the negative energy, the universe is contracting and eventually undergoes a big crunch. A contracting universe is a fundamental feature of models of ekpyrosis and cyclic universes, which are a proposed alternative to cosmic inflation to solve the flatness and horizon problems. Our analytic bounds set quantitative constraints on general effective theories of ekpyrosis. When applied to specific top-down constructions, our bounds can be used to determine whether ekpyrosis could in principle be realized. We point out some possible sources of tension in realizing the ekpyrotic universe in controlled constructions of string theory.

Astronomy & Astrophysics↗
DOE OSTI2023

Densities and momentum distributions in A ≤ 12 nuclei from chiral effective field theory interactions

Current and future electron and neutrino scattering experiments will be greatly aided by a better understanding of the role played by short-range correlations in nuclei. Two-body physics, including nucleon-nucleon correlations and two-body electroweak currents, is required to explain the body of experimental data for both static and dynamical nuclear properties. In this work, we focus on examining nucleon-nucleon correlations from a chiral effective field theory perspective and provide a comprehensive set of new variational Monte Carlo calculations of one- and two-body densities and momentum distributions based on the Norfolk many-body nuclear Hamiltonians for A ≤ 12 systems. Here, online access to detailed tables and figures is available.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Modeling single-molecule stretching experiments using statistical thermodynamics

Single-molecule stretching experiments are widely utilized within the fields of physics and chemistry to characterize the mechanics of individual bonds or molecules, as well as chemical reactions. Analytic relations describing these experiments are valuable, and these relations can be obtained through the statistical thermodynamics of idealized model systems representing the experiments. Since the specific thermodynamic ensembles manifested by the experiments affect the outcome, primarily for small molecules, the stretching device must be included in the idealized model system. Though the model for the stretched molecule might be exactly solvable, including the device in the model often prevents analytic solutions. In the limit of large or small device stiffness, the isometric or isotensional ensembles can provide effective approximations, but the device effects are missing. Here a dual set of asymptotically correct statistical thermodynamic theories are applied to develop accurate approximations for the full model system that includes both the molecule and the device. In conclusion, the asymptotic theories are first demonstrated to be accurate using the freely jointed chain model and then using molecular dynamics calculations of a single polyethylene chain.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Universal Compiling and (No-)Free-Lunch Theorems for Continuous-Variable Quantum Learning

Quantum compiling, where a parameterized quantum circuit is trained to learn a target unitary, is an important primitive for quantum computing that can be used as a subroutine to obtain optimal circuits or as a tomographic tool to study the dynamics of an experimental system. While much attention has been paid to quantum compiling on discrete-variable hardware, less has been paid to compiling in the continuous-variable paradigm. Here we motivate several, closely related, short-depth continuous-variable algorithms for quantum compilation. We analyze the trainability of our proposed cost functions and numerically demonstrate our algorithms by learning arbitrary Gaussian operations and Kerr nonlinearities. We further make connections between this framework and quantum learning theory in the continuous-variable setting by deriving no-free-lunch theorems. These generalization bounds demonstrate a linear resource reduction for learning Gaussian unitaries using entangled coherent-Fock states and an exponential resource reduction for learning arbitrary unitaries using two-mode-squeezed states.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Improving Predictive Capability in REHEDS Simulations with Fast, Accurate, and Consistent Non-Equilibrium Material Properties

Predictive design of REHEDS experiments with radiation-hydrodynamic simulations requires knowledge of material properties (e.g. equations of state (EOS), transport coefficients, and radiation physics). Interpreting experimental results requires accurate models of diagnostic observables (e.g. detailed emission, absorption, and scattering spectra). In conditions of Local Thermodynamic Equilibrium (LTE), these material properties and observables can be pre-computed with relatively high accuracy and subsequently tabulated on simple temperature-density grids for fast look-up by simulations. When radiation and electron temperatures fall out of equilibrium, however, non-LTE effects can profoundly change material properties and diagnostic signatures. Accurately and efficiently incorporating these non-LTE effects has been a longstanding challenge for simulations. At present, most simulations include non-LTE effects by invoking highly simplified inline models. These inline non-LTE models are both much slower than table look-up and significantly less accurate than the detailed models used to populate LTE tables and diagnose experimental data through post-processing or inversion. Because inline non-LTE models are slow, designers avoid them whenever possible, which leads to known inaccuracies from using tabular LTE. Because inline models are simple, they are inconsistent with tabular data from detailed models, leading to ill-known inaccuracies, and they cannot generate detailed synthetic diagnostics suitable for direct comparisons with experimental data. This project addresses the challenge of generating and utilizing efficient, accurate, and consistent non-equilibrium material data along three complementary but relatively independent research lines. First, we have developed a relatively fast and accurate non-LTE average-atom model based on density functional theory (DFT) that provides a complete set of EOS, transport, and radiative data, and have rigorously tested it against more sophisticated first-principles multi-atom DFT models, including time-dependent DFT. Next, we have developed a tabular scheme and interpolation methods that compactly capture non-LTE effects for use in simulations and have implemented these tables in the GORGON magneto-hydrodynamic (MHD) code. Finally, we have developed post-processing tools that use detailed tabulated non-LTE data to directly predict experimental observables from simulation output.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Longitudinal impact of cylindrical shells.

The transient response due to longitudinal impact of three aluminum cylindrical shells of different thickness-to-radius ratios is studied both analytically and experimentally. The analyses were obtained from method of characteristics' solutions of two sets of equations: one which includes the transverse shear, radial inertia, and rotary inertial effects; and the other set is from a modified membrane theory. Experimentally, longitudinal and circumferential strains are monitored along the length of each of the shells; the velocity of the impacter ring is also measured. The experimental results of this study indicate that the wave front, after traveling three diameters from the impacted end, propagates at essentially the plate velocity, in agreement with the theory. In addition, the longitudinal and circumferential strain calculated from the two theories are in good agreement with the experimental results.

Mortimer, R. W.↗
NASA NTRS1974

A general solution for the registration of optical multispectral scanners

The paper documents a general theory for registration (mapping) of data sets gathered by optical scanners such as the ERTS satellite MSS and the Skylab S-192 MSS. This solution is generally applicable to scanners which have rotating optics. Navigation data and ground control points are used in a statistically weighted adjustment based on a mathematical model of the dynamics of the spacecraft and the scanner system. This adjustment is very similar to the well known photogrammetric adjustments used in aerial mapping. Actual tests have been completed on NASA aircraft 24 channel MSS data, and the results are very encouraging.

Rader, M. L.↗
NASA NTRS1981

Baseline mathematics and geodetics for tracking operations

Various geodetic and mapping algorithms are analyzed as they apply to radar tracking systems and tested in extended BASIC computer language for real time computer applications. Closed-form approaches to the solution of converting Earth centered coordinates to latitude, longitude, and altitude are compared with classical approximations. A simplified approach to atmospheric refractivity called gradient refraction is compared with conventional ray tracing processes. An extremely detailed set of documentation which provides the theory, derivations, and application of algorithms used in the programs is included. Validation methods are also presented for testing the accuracy of the algorithms.

James, R.↗
NASA NTRS1983

Application of an adaptive blade control algorithm to a gust alleviation system

The feasibility of an adaptive control system designed to alleviate helicopter gust induced vibration was analytically investigated for an articulated rotor system. This control system is based on discrete optimal control theory, and is composed of a set of measurements (oscillatory hub forces and moments), an identification system using a Kalman filter, a control system based on the minimization of the quadratic performance function, and a simulation system of the helicopter rotor. The gust models are step and sinusoidal vertical gusts. Control inputs are selected at the gust frequency, subharmonic frequency, and superharmonic frequency, and are superimposed on the basic collective and cyclic control inputs. The response to be reduced is selected to be that at the gust frequency because this is the dominant response compared with sub- and superharmonics. Numerical calculations show that the adaptive blade pitch control algorithm satisfactorily alleviates the hub gust response. Almost 100% reduction of the perturbation thrust response to a step gust and more than 50% reduction to a sinusoidal gust are achieved in the numerical simulations.

Saito, S.↗
NASA NTRS1984

Application of an adaptive blade control algorithm to a gust alleviation system

The feasibility of an adaptive control system designed to alleviate helicopter gust induced vibration was analytically investigated for an articulated rotor system. This control system is based on discrete optimal control theory, and is composed of a set of measurements (oscillatory hub forces and moments), an identification system using a Kalman filter, a control system based on the minimization of the quadratic performance function, and a simulation system of the helicopter rotor. The gust models are step and sinusoidal vertical gusts. Control inputs are selected at the gust frequency, subharmonic frequency, and superharmonic frequency, and are superimposed on the basic collective and cyclic control inputs. The response to be reduced is selected to be that at the gust frequency because this is the dominant response compared with sub- and superharmonics. Numerical calculations show that the adaptive blade pitch control algorithm satisfactorily alleviates the hub gust response. Almost 100 percent reduction of the perturbation thrust response to a step gust and more than 50 percent reduction to a sinusoidal gust are achieved in the numerical simulations.

Saito, S.↗
NASA NTRS1986

Electromagnetic scattering from a class of open-ended waveguide discontinuities

A relatively simple high frequency analysis of electromagnetic scattering from a class of open-ended waveguide discontinuites was developed. The waveguides are composed of perfectly-conducting sections in which the electromagnetic field can be written as the sum of waveguide modes. Junctions are formed at the open end and also within interior regions where different sections are joined. The reflection and transmission properties of each junction are described in terms of a scattering matrix which is determined by combining the modal ray picture with high frequency techniques such as the Geometrical Theory of Diffraction (GTD), the Equivalent Current Method (ECM), and modifications of the Physical Theory of Diffraction (PTD). A new set of equivalent circuits are employed in this ECM analysis which leads to a simple treatment of many types of junction discontinuities. Also, a new procedure is presented to improve the efficiency of the aperture integration at the open end which is required in the PTD procedure for finding the fields radiated from (or coupled to) the open end. Once the scattering matrices are determined, they are then combined using a self-consistent multiple scattering method to obtain the total scattered fields.

Altintas, A.↗
NASA NTRS1988

A unified framework for approximation in inverse problems for distributed parameter systems

A theoretical framework is presented that can be used to treat approximation techniques for very general classes of parameter estimation problems involving distributed systems that are either first or second order in time. Using the approach developed, one can obtain both convergence and stability (continuous dependence of parameter estimates with respect to the observations) under very weak regularity and compactness assumptions on the set of admissible parameters. This unified theory can be used for many problems found in the recent literature and in many cases offers significant improvements to existing results.

Banks, H. T.↗
NASA NTRS1991

Convective response of a wall-mounted hot-film sensor in a shock tube

Shock tube experiments were performed in order to determine the response of a single hot-film element of a sensor array to transiently induced flow behind weak normal shock waves. The experiments attempt to isolate the response due only to the change in convective heat transfer at the hot-film surface mounted on the wall of the shock tube. The experiments are described, the results being correlated with transient boundary layer theory and compared with an independent set of experimental results. One of the findings indicates that the change in the air properties (temperature and pressure) precedes the air mass transport, causing an ambiguity in the sensor response to the development of the velocity boundary layer. Also, a transient, local heat transfer coefficient is formulated to be used as a forcing function in an hot-film instrument model and simulation which remains under investigation.

Roberts, A. Sidney, Jr.↗
NASA NTRS1990

Two-photon transitions in hydrogen - A test of pseudostate summation

A technique in which the intermediate states of conventional second-order perturbation theory are replaced by a finite set of psudostates, while the energy denominators are supplanted by the expectation values of the unperturbed Hamiltonian with respect to those pseudostates, is presently used to investigate the 2S-1S transition rate on the bases of both the E-x and A-p forms of the interaction. The results thus obtained are noted to closely reflect those conventionally derived, even in cases where only a small number of terms are used; these results are also found not to be strongly dependent on the exact form of the basis functions employed.

Drachman, Richard J.↗
NASA NTRS1990

Convective response of a wall-mounted hot-film sensor in a shock tube

Shock tube experiments were performed in order to determine the response of a single hot-film element of a sensor array to transiently induced flow behind weak normal shock waves. The experiments attempt to isolate the response due only to the change in convective heat transfer at the hot-film surface mounted on the wall of the shock tube. The experiments are described, the results being correlated with transient boundary layer theory and compared with an independent set of experimental results. One of the findings indicates that the change in the air properties (temperature and pressure) precedes the air mass transport, causing an ambiguity in the sensor response to the development of the velocity boundary layer. Also, a transient, local heat transfer coefficient is formulated to be used as a forcing function in a hot-film instrument model and simulation which remains under investigation.

Roberts, A. S., Jr.↗