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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method

In this paper, we investigate second- and third-harmonic generation processes in Au nanorod systems using the real-time time-dependent density functional tight binding method. Our study focuses on the computation of nonlinear signals based on the time dependent dipole response induced by linearly polarized laser pulses interacting with nanoparticles. We systematically explore the influence of various laser parameters, including pump intensity, duration, frequency, and polarization directions, on harmonic generation. We demonstrate all the results using Au nanorod dimer systems arranged in end-to-end configurations, and disrupting the spatial symmetry of regular single nanorod systems is crucial for second-harmonic generation processes. Furthermore, we study the impact of nanorod lengths, which lead to variable plasmon energies, on harmonic generation, and estimates of polarizabilities and hyper-polarizabilities are provided.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Cinema:Snap: Real-time tools for analysis of dynamic diamond anvil cell experiment data

We report we developed tools and a workflow for real-time analysis of data from dynamic diamond anvil cell experiments performed at user light sources. These tools allow users to determine the phases of matter observed during the compression of materials in order to make decisions during an experiment to improve the quality of experimental results and maximize the use of scarce experimental facility time. The tools fill a gap in dynamic compression data analysis tools that are real-time, are flexible to the needs of high-pressure scientists, connect to automated processing of results, can be easily incorporated into workflows with existing tools and data formats, and support remote experimental data analysis workflows. Specific analytics developed include novel automated two-peak analysis for overlapping peaks and multiple phases, coordinated views of pressure and temperature values, full-compression contour plots, and configurable views of integrated x-ray diffraction. We present an experimental use case to show how the tools produce real-time analytics that help the scientists revise parameters for the next compression

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Pulsar timing anomalies: a window into baryon number violation

Here, we investigate the influence of a specific class of slow Baryon Number Violation (BNV)—one that induces quasi-equilibrium evolution — on pulsar spin characteristics. This work reveals how BNV can potentially alter observable parameters, including spin-down rates, the second derivative of spin frequency, and braking indices of pulsars. Moreover, we demonstrate that BNV could lead to anomalies in pulsar timing, along with a wide array of braking indices, both positive and negative. In addition, we examine the possibility of pulsar spin-up due to BNV, which may result in a novel mechanism for the revival of “dead” pulsars. We conclude by assessing the sensitivity required for future pulsar timing efforts to detect such BNV effects, thus highlighting the potential for pulsars to serve as laboratories for testing fundamental physics.

cosmology↗
DOE OSTI2021

Real-time quantum calculations of phase shifts using wave packet time delays

We present a method to extract the phase shift of a scattering process using the real-time evolution in the early and intermediate stages of the collision in order to estimate the time delay of a wave packet. This procedure is convenient when using noisy quantum computers for which the asymptotic out-state behavior is unreachable. We demonstrate that the challenging Fourier transforms involved in the state preparation and measurements can be implemented in 1+1 dimensions with current trapped ion devices and IBM quantum computers. We compare quantum computations of the time delays obtained in the one-particle quantum mechanics limit and the scalable quantum field theory formulation with accurate numerical results. We discuss the finite volume effects in the Wigner formula connecting time delays to phase shifts. The results reported involve two- and four-qubit calculations, and we discuss the possibility of larger scale computations in the near future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Comparison of Real-Time Pressure Rail Selection Algorithms for the Hybrid Hydraulic Electric Architecture: Case Study on a Track Loader

Abstract The hybrid hydraulic electric architecture (HHEA) seeks to combine the high power/torque/force density of hydraulics with the efficiency of electric machines. A set of common pressure rails is used to provide a majority of the power and this power is modulated by small electric machines to provide precise control for the operator. The HHEA has been studied in previous work using off-line dynamic programming optimization to determine energy efficient pressure rail selections, but this approach requires drive cycle information apriori. A Lagrange multiplier method has also been investigated where a set of gains (Lagrange multipliers) are optimized off-line with the idea the these gains, once determined, could be used for real-time operation. In this work, three new real-time pressure rail selection algorithms that do not require future drive cycle information are investigated; greedy, torque minimizing, and thresholding. The greedy control is found to only use 1% more energy than the globally optimal dynamic programming solution; but a model of energy loss is required.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗
DOE OSTI2024

Linear Time-Invariant Models of a Large Cumulus Ensemble

Abstract Methods in system identification are used to obtain linear time-invariant state-space models that describe how horizontal averages of temperature and humidity of a large cumulus ensemble evolve with time under small forcing. The cumulus ensemble studied here is simulated with cloud-system-resolving models in radiative–convective equilibrium. The identified models extend steady-state linear response functions used in past studies and provide accurate descriptions of the transfer function, the noise model, and the behavior of cumulus convection when coupled with two-dimensional gravity waves. A novel procedure is developed to convert the state-space models into an interpretable form, which is used to elucidate and quantify memory in cumulus convection. The linear problem studied here serves as a useful reference point for more general efforts to obtain data-driven and interpretable parameterizations of cumulus convection.

Meteorology & Atmospheric Sciences↗
DOE OSTI2024

On CCN Effects upon Convective Cold Pool Timing and Features

Abstract Cold pools produced by deep convection can initiate new convection, and their representation in larger-scale weather and climate models could improve prediction of the extent and timing of upscale growth. Cold pools originate from latent cooling from precipitation changing phase, but little attention has been paid to microphysical influences on cold pool characteristics, particularly CCN effects. Datasets obtained from the CACTI and RELAMPAGO field campaigns, along with idealized numerical modeling, are utilized to investigate the hypothesis that convective storms forming in higher-CCN environments generate their first surface rainfall later, delaying cold pool initiation. Aircraft observations of CCN and shallow convection on 9 days do suggest a CCN effect. Those ingesting more CCN contained fewer drizzle drops, although a decreased cloud depth with increasing CCN was also likely a limiting factor. In three of those cases that later developed into deep convection, the timing of cold pool onset was not ubiquitously delayed in environments with more CCN. Idealized numerical simulations suggest that an ordinary thunderstorm can experience small delays in cold pool onset with increasing CCN due to changes in graupel production, but CCN effects on the cold pool from a supercell thunderstorm can be easily overpowered by its unique dynamics. A strong inverse relationship between cold pool strength, expansion rate, and depth with increasing CCN is suggested by the results of the ordinary thunderstorm simulation. Further consideration of CCN appears warranted for future cold pool parameterization development, but other environmental factors affecting storm morphology and precipitation cannot be ignored.

Meteorology & Atmospheric Sciences↗
DOE OSTI2022

Electron dynamics in extended systems within real-time time-dependent density-functional theory

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. Here we extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.

2D materials↗
NASA NTRS1974

Precise time and time interval (PTTI), an overview

Present applications of precise time and frequency (T/F) technology can be grouped as follows: (1) Communications systems which require T/F for time division multiplexing and for using spread spectrum techniques. (2) Navigation systems which need T/F for position fixing using a timed signal. (3) Scientific-Metrological applications which use T/F as the most precisely reproducible standard of measurement. (4) Astronomical-Space applications which cover a variety of the most demanding applications such as pulsar research, Very Long Baseline Interferometry (VLBI) and laser/radar ranging. In particular, pulsar time-of-arrival measurements require submicrosecond precision over a period of one-half year referred to an extraterrestrial inertial system, and constitute the most stringent requirements for uniform timekeeping to date.

Winkler, G. M. R.↗
NASA NTRS1974

Use of precision time and time interval (PTTI)

A review of range time synchronization methods are discussed as an important aspect of range operations. The overall capabilities of various missile ranges to determine precise time of day by synchronizing to available references and applying this time point to instrumentation for time interval measurements are described.

Taylor, J. D.↗
NASA NTRS1975

Proceedings of the 7th Annual Precise Time and Time Interval (PTTI) Applications and Planning Meeting

The Proceedings contain the papers presented at the Seventh Annual Precise Time and Time Interval (PTTI) Applications and Planning Meeting and the edited record of the discussion period following each paper. This meeting provided a forum to promote more effective, efficient, economical and skillful applications of PTTI technology to the many problem areas to which PTTI offers solutions. Specifically the purpose of the meeting is to: disseminate, coordinate, and exchange practical information associated with precise time and frequency; acquaint systems engineers, technicians and managers with precise time and frequency technology and its applications; and review present and future requirements for PTTI.

Source record↗
NASA NTRS1979

Time and frequency transfer by the Master-Slave Returnable Timing System technique - Application to solar power transmission

The concept of the Master Slave Returnable Timing System (MSRTS) is presented which combines the advantages of the master slave (MS) and the Returnable Timing System (RTS) for time and frequency transfer. The basic idea of MSRTS is to send the time-frequency signal received at a particular node back to the sending node. The delay accumulated by this return signal is used to advance the phase of the master (sending) node thereby canceling the effect of the delay introduced by the path. The method can be used in highly accurate clock distribution systems required in avionics, computer communications, and large retrodirective phased arrays such as the Solar Power Satellite.

Lindsey, W. C.↗
NASA NTRS1982

Variations in propagation delay times for line ten (TV) based time transfers

Variation in the propagation delay for a 30 km TV (Line Ten) radio link was evaluated for a series of 30 independent measurements. Time marks from TV Channel 5 WTTG in Washington, D.C. were simultaneously measured at the Johns Hopkins University Applied Physics Laboratory and at the United States Naval Observatory against each stations' local cesium standard clocks. Differences in the stations' cesium clocks were determined by portable cesium clock transfers. Thirty independent timing determinations were made. The root mean square deviation in the propagation delay calculated from the timing determinations was 11 ns. The variations seen in the propagation delays are believed to be caused by environmental factors and by errors in the portable clock timing measurements. In correlating the propagation delay variations with local weather conditions, only a moderate dependence on air temperature and absolute humidity was found.

Chiu, M. C.↗
NASA NTRS1983

Intercontinental time and frequency transfer using a global positioning system timing receiver

The Deep Space Network (DSN) has a requirement to maintain knowledge of the frequency offset between DSN stations within 3 x 10 to the -13th power and time offset within 10 microseconds. It is further anticipated that in the 1987-1990 era the requirement for knowledge of time offset between DSN stations will be less than 10 nanoseconds. The Jet Propulsion Laboratory (JPL) is using the Global Positioning System (GPS) Space Vehicles, as a development project, to transfer time and frequency over intercontinental distances between stations of the DSN and between the DSN and other agencies. JPL has installed GPS timing receivers at its tracking station near Barstow, California and at its tracking station near Madrid, Spain. The details of the experiment and the data are reported. There is a discussion of the ultimate capabilities of these techniques for meeting the functional requirements of the DSN.

Clements, P. A.↗