Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “TIME FUNCTION”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

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

Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion

Understanding laser–target coupling is of the utmost importance for achieving high performance in laser-direct-drive (LDD) inertial confinement fusion (ICF) experiments. Thus, accurate modeling of electron transport and deposition through ICF-relevant materials and conditions is necessary to quantify the total thermal conduction and ablation. The stopping range is a key transport quantity used in thermal conduction models; in this work, we review the overall role that the electron mean free path (MFP) plays in thermal conduction and hydrodynamic simulations. The currently used modified Lee–More model employs various physics approximations. We discuss a recent model that uses time-dependent density functional theory (TD-DFT) to eliminate these approximations in both the calculation of the electron stopping power and corresponding MFP in conduction zone polystyrene (CH) plasma. In general, the TD-DFT calculations showed a larger MFP (lower stopping power) than the standard modified Lee–More model. Using the TD-DFT results, an analytical model for the electron deposition range, λTD−DFT(ρ,T,K), was devised for CH plasmas between ρ=[0.05−1.05] g/cm3, kBT=[100−1000] eV. We implemented this model into LILAC, for simulations of a National Ignition Facility-scale LDD implosion and compared key physics quantities to ones obtained by simulations using the standard model. The implications of the obtained results and the path moving forward to calculate this same quantity in conduction-zone deuterium–tritium plasmas are further discussed, to hopefully close the understanding gap for laser target coupling in LDD-ICF simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The potential of positron emission tomography for intratreatment dynamic lung tumor tracking: A phantom study

Purpose: This study aims to evaluate the potential and feasibility of positron emission tomography for dynamic lung tumor tracking during radiation treatment. The authors propose a center of mass (CoM) tumor tracking algorithm using gated-PET images combined with a respiratory monitor and investigate the geometric accuracy of the proposed algorithm. Methods: The proposed PET dynamic lung tumor tracking algorithm estimated the target position information through the CoM of the segmented target volume on gated PET images reconstructed from accumulated coincidence events. The information was continuously updated throughout a scan based on the assumption that real-time processing was supported (actual processing time at each frame ≈10 s). External respiratory motion and list-mode PET data were acquired from a phantom programmed to move with measured respiratory traces (external respiratory motion and internal target motion) from human subjects, for which the ground truth target position was known as a function of time. The phantom was cylindrical with six hollow sphere targets (10, 13, 17, 22, 28, and 37 mm in diameter). The measured respiratory traces consisted of two sets: (1) 1D-measured motion from ten healthy volunteers and (2) 3D-measured motion from four lung cancer patients. The authors evaluated the geometric accuracy of the proposed algorithm by quantifying estimation errors (Euclidean distance) between the actual motion of targets (1D-motion and 3D-motion traces) and CoM trajectories estimated by the proposed algorithm as a function of time. Results: The time-averaged error of 1D-motion traces over all trajectories of all targets was 1.6 mm. The error trajectories decreased with time as coincidence events were accumulated. The overall error trajectory of 1D-motion traces converged to within 2 mm in approximately 90 s. As expected, more accurate results were obtained for larger targets. For example, for the 37 mm target, the average error over all 1D-motion traces was 1.1 mm; and for the 10 mm target, the average error over all 1D-motion traces was 2.8 mm. The overall time-averaged error of 3D-motion traces was 1.6 mm, which was comparable to that of the 1D-motion traces. There were small variations in the errors between the 3D-motion traces, although the motion trajectories were very different. The accuracy of the estimates was consistent for all targets except for the smallest. Conclusions: The authors developed an algorithm for dynamic lung tumor tracking using list-mode PET data and a respiratory motion signal, and demonstrated proof-of-principle for PET-guided lung tumor tracking. The overall tracking error in phantom studies is less than 2 mm.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS1990

Dynamics of surface tension in microgravity environment

Time-dependent evolutions of the profile of free surface (bubble shapes) for a cylindrical container partially filled with a Newtonian fluid of constant density, rotating about its axis of symmetry, in low and microgravity environments, have been studied. Numerical computations of the dynamics of bubble shapes have been carried out (1) linear time-dependent functions of spin-up and spin-down in low and microgravity environments, (2) linear time-dependent functions of increasing and decreasing gravity environment at high and low rotating cylinder speeds, (3) time-dependent step functions of spin-up and spin-down in a low-gravity environment, and (4) sinusoidal function oscillation of the gravity environment at high and low rotating cylinder speeds.

Hung, R. J.↗
DOE OSTI2018

Time Dependent Analysis of Laser Heating of Metal Parts in Contact with HE

We consider the time dependent heat transfer of laser energy impinging on metal parts that are in contact with high explosives (HE). The predecessor to this calculation was TN-J4-17-2109, “Heat Transfer Analysis from Laser Energy on Metal Parts in Contact with HE”, which considered the time independent heat transfer and compared to experimental results. The intent here is to extend those results to the time dependent case. The steady-state results were developed because they were the “worst case” from a safety perspective: the steady state represents the highest possible temperature excursion. However, we found that the temperatures achieved were well above the safety limits established by the DOE High Explosives Safety Manual. Moreover, they were well above the safety limit published by the LANL / Weapons Facilities Operations (WFO) in WFO-OS-ES-48, which establishes an upper temperature limit of 70°C for metal in contact with High Explosive (HE). The J-4 response to the original results was to design, build, and deploy an interlock system for DARHT that would ensure no laser energy on the firing point when both personnel and HE were present. This system was tested and proved effective, refer TP-DARHT-1150, (12/19/2016). It was reviewed and approved by the LANL Explosives Instrumentation Review Committee, refer PRES-J4-16-2140, “DARHT Laser Diagnostics Interlock System: Presentation to the EIRC”, (2016). Although the interlock system prevented personnel from being on the firing point under conditions where the diagnostic lasers would heat metal above the WFO limit, the WFO limit was still exceeded during the Multiplexed Photonic Doppler Velocimetry (MPDV) tuning process. The only practical solution is to limit the amount of time that the MPDV lasers are engaged at full power. The diagnostics interlock system was implemented with laser shutters that can fully interrupt the beams, and these shutters can be used to limit the amount of time that the lasers will impinge on the hydrotest assembly. It is the purpose of this paper to provide quantitative guidance on what length of time can be permitted during this tuning process. Therefore, we will solve the time-dependent heat transfer equation to determine the temperature increase as a function of time. This function can be inverted to determine the maximum allowable time for energizing the lasers based on the maximum allowable temperature at the metal to HE interface.

42 ENGINEERING↗
NASA NTRS1990

On the numerical solution of the dynamically loaded hydrodynamic lubrication of the point contact problem

The transient analysis of hydrodynamic lubrication of a point-contact is presented. A body-fitted coordinate system is introduced to transform the physical domain to a rectangular computational domain, enabling the use of the Newton-Raphson method for determining pressures and locating the cavitation boundary, where the Reynolds boundary condition is specified. In order to obtain the transient solution, an explicit Euler method is used to effect a time march. The transient dynamic load is a sinusoidal function of time with frequency, fractional loading, and mean load as parameters. Results include the variation of the minimum film thickness and phase-lag with time as functions of excitation frequency. The results are compared with the analytic solution to the transient step bearing problem with the same dynamic loading function. The similarities of the results suggest an approximate model of the point contact minimum film thickness solution.

Lim, Sang G.↗
DOE OSTI2017

Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

In this work, we present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M-shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Density response from kinetic theory and time-dependent density-functional theory for matter under extreme conditions

The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first is from a recently developed short-time kinetic equation; the second is from time-dependent density functional theory. The result from the latter approach agrees with that from kinetic theory in the “adiabatic approximation,” providing support and contextual clarity for each. Both provide a connection to the phenomenological Kubo-Greenwood method for calculating transport properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Transitioning NWChem to the Next Generation of Manycore Machines

The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM, AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems

We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation functions known as Feynman-Kleinert linearized path-integral. As shown, both classes of dynamics are able to recover the exact classical and high temperature limits of the quantum time correlation function, while a subset is able to recover the exact harmonic limit. A comparison of the approximate quantum time correlation functions obtained from both classes of dynamics is made with the exact results for the challenging model problems of the quartic and double-well potentials. It is found that these dynamics provide a great improvement over the classical Wigner approximation, in which purely classical dynamics are used. In a special case, our first method becomes identical to centroid molecular dynamics.

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

Time-dependent density-functional-theory calculations of the nonlocal electron stopping range for inertial confinement fusion applications

Nonlocal electron transport is important for understanding laser-target coupling for laser-direct-drive (LDD) inertial confinement fusion (ICF) simulations. Current models for the nonlocal electron mean free path in radiation-hydrodynamic codes are based on plasma-physics models developed decades ago; improvements are needed to accurately predict the electron conduction in LDD simulations of ICF target implosions. Here we utilized time-dependent density functional theory (TD-DFT) to calculate the electron stopping power (SP) in the so-called conduction-zone plasmas of polystyrene in a wide range of densities and temperatures relevant to LDD. Compared with the modified Lee-More model, the TD-DFT calculations indicated a lower SP and a higher stopping range for nonlocal electrons. We fit these electron SP calculations to obtain a global analytical model for the electron stopping range as a function of plasma conditions and the nonlocal electron kinetic energy. This model was implemented in the one-dimensional radiation-hydrodynamic code LILAC to perform simulations of LDD ICF implosions, which are further compared with simulations by the standard modified Lee-More model. In conclusion, results from these integrated simulations are discussed in terms of the implications of this TD-DFT-based mean-free-path model to ICF simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2008

A Probabilistic Wake Vortex Lateral Transport Model Using Data from SFO and DEN

In a previous report, we considered the behavior of the lateral position of vortices as a function of time after vortex formation for Out of Ground Effects (OGE) data for aircraft landing at San Francisco International Airport (SFO). We quantified the spread in lateral position as a function of time and examined how predictable lateral position is under a variety of assumptions. The combination of spread and predictability allowed us to derive probability distribution functions (PDFs) for lateral position given observed crosswind (CW) velocities. In this study, we examine the portability of these PDFs with respect to other landing sites. To this end, we consider OGE data obtained by the Federal Aviation Administration for landings at Denver International Airport (DEN) between 04/05/2006 and 06/03/2006. We consider vortices from both B733 (Boeing 737 models 200-500) and B757 (Boeing 757) aircraft. The data set contains 635 B733 landings and 506 B757 landings. The glide slope altitude for these measurements was 280 m, determined by the average initial vortex observation adjusted for a 3-second delay in the initial observation. The comparable SFO altitude was 158 m. We note that the principal mechanism for lateral transport in the OGE regime is advection by the ambient wind. This implies that a simple crosswind correction may be effective in explaining much of the variation in the lateral transport data. In this study, we again consider the use of ASOS data and average Lidar crosswind data over the vortex altitude range to predict vortex location as a function of time.

Mellman, George R.↗
NASA NTRS2011

Separating Direct and Indirect Turbofan Engine Combustion Noise While Estimating Post-Combustion (Post-Flame) Residence Time Using the Correlation Function

A previous investigation on the presence of direct and indirect combustion noise for a full-scale turbofan engine using a far-field microphone at 130 is extended by also examining signals obtained at two additional downstream directions using far-field microphones at 110 deg and 160 deg. A generalized cross-correlation function technique is used to study the change in propagation time to the far field of the combined direct and indirect combustion noise signal as a sequence of low-pass filters are applied. The filtering procedure used produces no phase distortion. As the low-pass filter frequency is decreased, the travel time increases because the relative amount of direct combustion noise is reduced. The indirect combustion noise signal travels more slowly because in the combustor entropy fluctuations move with the flow velocity, which is slow compared to the local speed of sound. The indirect combustion noise signal travels at acoustic velocities after reaching the turbine and being converted into an acoustic signal. The direct combustion noise is always propagating at acoustic velocities. The results show that the estimated indirect combustion noise time delay values (post-combustion residence times) measured at each angle are fairly consistent with one another for a relevant range of operating conditions and demonstrate source separation of a mixture of direct and indirect combustion noise. The results may lead to a better idea about the acoustics in the combustor and may help develop and validate improved reduced-order physics-based methods for predicting turbofan engine core noise.

Miles, Jeffrey Hilton↗
DOE OSTI2022

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function

Computing the numerical solution of the Kadanoff–Baym equations, a set of nonlinear integral differential equations satisfied by the two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from equilibrium, is a challenging task. Recently, we have successfully applied dynamic mode decomposition (DMD) to construct a data driven reduced order model that can be used to extrapolate the time-diagonal of a two-time Green's function from numerical solutions of the KBE within a small time window. In this paper, we extend the previous work and use DMD to predict off-diagonal elements of the two-time Green's function. We partition the two-time Green's function into a number of one-time functions along the diagonal and subdiagonals of the two-time window as well as in horizontal and vertical directions. We use DMD to construct separate reduced order models to predict the dynamics of these one-time functions in a two-step procedure. We extrapolate along diagonal and several subdiagonals within a subdiagonal band of a two-time window in the first step. In the second step, we use DMD to extrapolate the Green's function outside of the sub-diagonal band. In conclusion, we demonstrate the efficiency and accuracy of this approach by applying it to a two-band Hubbard model problem.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1978

The IRAS radiation environment

Orbital flux integration for three selected mission altitudes and geographic instantaneous flux-mapping for nominal flight-path altitude were used to determine the external charged particle radiation predicted for the Infrared Astronomy Satellite. A current field model was used for magnetic field definitions for three nominal circular trajectories and for the geographic mapping positions. Innovative analysis features introduced include (1) positional fluxes as a function of time and energy for the most severe pass through the South Atlantic Anomaly; (2) total positional doses as a function of time and shield thickness; (3) comparison mapping fluxes for ratios of positional intensities to orbit integrated averages; and (4) statistical exposure-time history of a trajectory as a function of energy indicating, in percent of total mission duration, the time intervals over which the instantaneous fluxes would exceed the orbit integrated averages. Results are presented in tables and graphs.

Stassinopoulos, E. G.↗
NASA NTRS1982

A high time resolution study of the solar wind-magnetosphere energy coupling function

A high time resolution study of the relationships between the solar wind-magnetosphere energy coupling function and the total energy dissipation rate of the magnetosphere is made using 5-min average values of solar wind data and of the geomagnetic indices AE and Dst. All the results are essentially the same as those obtained by the earlier studies which were based on the hourly average data set. Therefore, it is confirmed that the magnetosphere is primarily a driven system

Akasofu, S.-I.↗
NASA NTRS1989

Studies in astronomical time series analysis. III - Fourier transforms, autocorrelation functions, and cross-correlation functions of unevenly spaced data

This paper develops techniques to evaluate the discrete Fourier transform (DFT), the autocorrelation function (ACF), and the cross-correlation function (CCF) of time series which are not evenly sampled. The series may consist of quantized point data (e.g., yes/no processes such as photon arrival). The DFT, which can be inverted to recover the original data and the sampling, is used to compute correlation functions by means of a procedure which is effectively, but not explicitly, an interpolation. The CCF can be computed for two time series not even sampled at the same set of times. Techniques for removing the distortion of the correlation functions caused by the sampling, determining the value of a constant component to the data, and treating unequally weighted data are also discussed. FORTRAN code for the Fourier transform algorithm and numerical examples of the techniques are given.

Scargle, Jeffrey D.↗