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At least 37 records · Page 2

Time-dependent oral absorption models

The plasma concentration-time profiles following oral administration of drugs are often irregular and cannot be interpreted easily with conventional models based on first- or zero-order absorption kinetics and lag time. Six new models were developed using a time-dependent absorption rate coefficient, ka(t), wherein the time dependency was varied to account for the dynamic processes such as changes in fluid absorption or secretion, in absorption surface area, and in motility with time, in the gastrointestinal tract. In the present study, the plasma concentration profiles of propranolol obtained in human subjects following oral dosing were analyzed using the newly derived models based on mass balance and compared with the conventional models. Nonlinear regression analysis indicated that the conventional compartment model including lag time (CLAG model) could not predict the rapid initial increase in plasma concentration after dosing and the predicted Cmax values were much lower than that observed. On the other hand, all models with the time-dependent absorption rate coefficient, ka(t), were superior to the CLAG model in predicting plasma concentration profiles. Based on Akaike's Information Criterion (AIC), the fluid absorption model without lag time (FA model) exhibited the best overall fit to the data. The two-phase model including lag time, TPLAG model was also found to be a good model judging from the values of sum of squares. This model also described the irregular profiles of plasma concentration with time and frequently predicted Cmax values satisfactorily. A comparison of the absorption rate profiles also suggested that the TPLAG model is better at prediction of irregular absorption kinetics than the FA model. In conclusion, the incorporation of a time-dependent absorption rate coefficient ka(t) allows the prediction of nonlinear absorption characteristics in a more reliable manner.

Non-NASA Center↗

Power law time dependence of river flood decay and its relationship to long term discharge frequency distribution

Investigations have continued into the possibility that significant information on stream flow rates can be obtained from aerial and satellite imagery of river meander patterns by seeking a correlation between the meander and discharge spectra of rivers. Such a correlation could provide the basis for a simple and inexpensive technique for remote sensing of the water resources of large geographical areas, eliminating the need for much hydrologic recording. The investigation of the nature of the meander and discharge spectra and their interrelationship can also contribute to a more fundamental understanding of the processes of both river meander formation and drainage of large basins. It has been found that floods decay with an inverse power law dependence on time. The exponent of this dependence varies from river to river and even from station to station along the same river. This power law time dependence makes possible the forecasting of river discharge with an uncertainty of about 5% for as long as a month following the flood peak.

Schubert, G.↗

Advanced in Visualization of 3D Time-Dependent CFD Solutions

Numerical simulations of complex 3D time-dependent (unsteady) flows are becoming increasingly feasible because of the progress in computing systems. Unfortunately, many existing flow visualization systems were developed for time-independent (steady) solutions and do not adequately depict solutions from unsteady flow simulations. Furthermore, most systems only handle one time step of the solutions individually and do not consider the time-dependent nature of the solutions. For example, instantaneous streamlines are computed by tracking the particles using one time step of the solution. However, for streaklines and timelines, particles need to be tracked through all time steps. Streaklines can reveal quite different information about the flow than those revealed by instantaneous streamlines. Comparisons of instantaneous streamlines with dynamic streaklines are shown. For a complex 3D flow simulation, it is common to generate a grid system with several millions of grid points and to have tens of thousands of time steps. The disk requirement for storing the flow data can easily be tens of gigabytes. Visualizing solutions of this magnitude is a challenging problem with today's computer hardware technology. Even interactive visualization of one time step of the flow data can be a problem for some existing flow visualization systems because of the size of the grid. Current approaches for visualizing complex 3D time-dependent CFD solutions are described. The flow visualization system developed at NASA Ames Research Center to compute time-dependent particle traces from unsteady CFD solutions is described. The system computes particle traces (streaklines) by integrating through the time steps. This system has been used by several NASA scientists to visualize their CFD time-dependent solutions. The flow visualization capabilities of this system are described, and visualization results are shown.

Lane, David A.↗

Sensitivity of time-dependent density functional theory to initial conditions

Time-dependent density-functional theory is mathematically formulated through nonlinear coupled time-dependent three-dimensional partial differential equations, and it is natural to expect a strong sensitivity of its solutions to variations of the initial conditions, akin to the butterfly effect ubiquitous in classical dynamics. Since the Schrödinger equation for an interacting many-body system is, however, linear and mathematically the exact equations of the density-functional theory reproduce the corresponding one-body properties, it would follow that the Lyapunov exponents are also vanishing within a density-functional theory framework. Whether for realistic implementations of the time-dependent density-functional theory the question of the absence of the butterfly effect and whether the dynamics provided is indeed a predictable theory was never discussed. At the same time, since the time-dependent density-functional theory is a unique tool allowing us to study the nonequilibrium dynamics of strongly interacting many-fermion systems, the question of predictability of this theoretical framework is of paramount importance. Here our analysis, for a number of quantum superfluid many-body systems (unitary Fermi gas, nuclear fission, and heavy-ion collisions) with a classical equivalent number of degrees of freedom O(10 10 ) and larger, suggests that its maximum Lyapunov exponents are negligible for all practical purposes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Time-dependent phenomena in correlated materials

Understanding time-dependent processes and light-matter interaction in strongly correlated materials, and the interplay between electronic, orbital, vibrational, and spin degrees of freedom, is a cornerstone of condensed matter. These mechanisms can be proven by measuring the response of the systems to time-dependent perturbations. The corresponding time scales are dictated by the way light couples to the different excitations, and how these excitations exchange energy and momentum. Our research advances our understanding of these processes, and the interpretation of different equilibrium and time-resolved spectroscopies. Our project encompasses two main themes: (i) developing and refining computational techniques to study non-equilibrium spectroscopies including non-perturbative effects and (ii) applications to non-equilibrium phenomena. We have developed a new computational approach that works directly in the time domain: by including all the degrees of freedom involved in the scattering process (e.g. electrons, photons, neutrons), we solve the time dependent problem: a faithful numerical simulation of the experiment. By measuring the energy and momentum of the outgoing particles, we can extract information about the energy and momentum absorbed by the system. Prior to our work, people attempting to model and calculate non-equilibrium spectral functions relied on a description of the scattering cross section based on a formulation in the frequency domain, a treatment that is extremely cumbersome and complex. Our technique works in and out of equilibrium and can reproduce spectra by several spectroscopic techniques, such as time-resolved photoemission, neutron scattering, Raman, X-ray spectroscopies (RIXS, Auger, XAS, XMCD), and, by not relying on analytical approximations, yields results that reveal novel overlooked transient mechanisms. These tools provide sorely needed intuition for understanding the phenomenology of strongly correlated materials and will help experimentalists in identifying signatures of relevant excitations in pump-probe experiments, such as those conducted in DOE supported facilities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spectral methods for time dependent problems

Spectral approximations are reviewed for time dependent problems. Some basic ingredients from the spectral Fourier and Chebyshev approximations theory are discussed. A brief survey was made of hyperbolic and parabolic time dependent problems which are dealt with by both the energy method and the related Fourier analysis. The ideas presented above are combined in the study of accuracy stability and convergence of the spectral Fourier approximation to time dependent problems.

Tadmor, Eitan↗

Tailoring light-induced charge transfer and intersystem crossing in FeCO using time-dependent spin–orbit configuration interaction

Real-time (RT) electronic structure methods provide a natural framework for describing light–matter interactions in arbitrary time-dependent electromagnetic fields (EMF). Optically induced excited state transitions are of particular interest, which require tuned EMF to drive population transfer to and from the specific state(s) of interest. Intersystem crossing, or spin-flip, may be driven through shaped EMF or laser pulses. These transitions can result in long-lived “spin-trapped” excited states, which are especially useful for materials requiring charge separation or protracted excited state lifetimes. Time-dependent configuration interaction (TDCI) is unique among RT methods in that it may be implemented in a basis of eigenstates, allowing for rapid propagation of the time-dependent Schrödinger equation. The recent spin–orbit TDCI (TD-SOCI) enables a real-time description of spin-flip dynamics in an arbitrary EMF and, therefore, provides an ideal framework for rational pulse design. The present study explores the mechanism of multiple spin-flip pathways for a model transition metal complex, FeCO, using shaped pulses designed to drive controlled intersystem crossing and charge transfer. These results show that extremely tunable excited state dynamics can be achieved by considering the dipole transition matrix elements between the states of interest.

Chemistry↗

Effects from Time Dependence of Ice Nucleus Activity for Contrasting Cloud Types

Abstract The role of time-dependent freezing of ice nucleating particles (INPs) is evaluated with the “Aerosol–Cloud” (AC) model in 1) deep convection observed over Oklahoma during the Midlatitude Continental Convective Cloud Experiment (MC3E), 2) orographic clouds observed over North California during the Atmospheric Radiation Measurement (ARM) Cloud Aerosol Precipitation Experiment (ACAPEX), and 3) supercooled, stratiform clouds over the United Kingdom, observed during the Aerosol Properties, Processes And Influences on the Earth’s climate (APPRAISE) campaign. AC uses the dynamical core of the WRF Model and has hybrid bin–bulk microphysics and a 3D mesoscale domain. AC is validated against coincident aircraft, ground-based, and satellite observations for all three cases. Filtered concentrations of ice (>0.1–0.2 mm) agree with those observed at all sampled levels. AC predicts the INP activity of various types of aerosol particles with an empirical parameterization (EP), which follows a singular approach (no time dependence). Here, the EP is modified to represent time-dependent INP activity by a purely empirical approach, using our published laboratory observations of time-dependent INP activity. In all simulated clouds, the inclusion of time dependence increases the predicted INP activity of mineral dust particles by 0.5–1 order of magnitude. However, there is little impact on the cloud glaciation because the total ice is mostly (80%–90%) from secondary ice production (SIP) at levels warmer than about −36°C. The Hallett–Mossop process and fragmentation in ice–ice collisions together initiate about 70% of the total ice, whereas fragmentation during both raindrop freezing and sublimation contributes <10%. Overall, total ice concentrations and SIP are unaffected by time-dependent INP activity. In the simulated APPRAISE case, the main causes of persistence of long-lived clouds and precipitation are predicted to be SIP in weak embedded convection and reactivation following recirculation of dust particles in supercooled layer cloud.

54 ENVIRONMENTAL SCIENCES↗

Structural relations for time-dependent intermediate shocks

A quantitative description of time-dependent (MHD) intermediate shocks is formulated. In non-coplanar Riemann problems, time-dependent 2 yields 3 intermediate shocks evolve in time as a localized self-similar structure whose strength decreases as 1/sq rt t, and whose width expands as sq rt t. We derive structural relations, similar to Rankine-Hugoniot relations, between the plasma properties and the magnitude of the transverse magnetic field, which we hope can help identify time-dependent 2 yields 3 intermediate shocks at the magnetopause, in the solar wind, and elsewhere in space. The analytic forms of the structural relations agree with our numerical results.

Wu, C. C.↗

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrödinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗

Validation of time-dependent shift using the pulsed sphere benchmarks

The detailed behavior of neutrons in a rapidly changing time-dependent physical system is a challenging computational physics problem, particularly when using Monte Carlo methods on heterogeneous high-performance computing architectures. A small number of algorithms and code implementations have been shown to be performant for time-independent (fixed source and k-eigenvalue) Monte Carlo, and there are existing simulation tools that successfully solve the time-dependent Monte Carlo problem on smaller computing platforms. To bridge this gap, a time-dependent version of ORNL’s Shift code has been recently developed. Shift’s history-based algorithm on CPUs, and its event-based algorithm on GPUs, have both been observed to scale well to very large numbers of processors, which motivated the extension of this code to solve time-dependent problems. The validation of this new capability requires a comparison with time-dependent neutron experiments. Lawrence Livermore National Laboratory’s (LLNL) pulsed sphere benchmark experiments were simulated in Shift to validate both the time-independent as well as new time-dependent features recently incorporated into Shift. A suite of pulsed-sphere models was simulated using Shift and compared to the available experimental data and simulations with MCNP. Overall results indicate that Shift accurately simulates the pulsed sphere benchmarks, and that the new time-dependent modifications of Shift are working as intended. Validated exascale neutron transport codes are essential for a wide variety of future multiphysics applications.

Palmer, Camille J.↗

Structure and evolution of time-dependent intermediate shocks

A quantitative description of time-dependent intermediate shocks is formulated using the Cohen-Kulsrud-Burgers equations. In noncoplanar Riemann problems, time-dependent two-three transition intermediate shocks evolve in time as a localized self-similar structure whose strength decreases as 1/the square root of t, and whose width expands as the square root of t. Time-dependent intermediate shocks offer a way of solving the noncoplanar MHD Riemann problem.

Wu, C. C.↗

Integrated Logistics Support Analysis of the International Space Station Alpha, Background and Summary of Mathematical Modeling and Failure Density Distributions Pertaining to Maintenance Time Dependent Parameters

The process of predicting the values of maintenance time dependent variable parameters such as mean time between failures (MTBF) over time must be one that will not in turn introduce uncontrolled deviation in the results of the ILS analysis such as life cycle costs, spares calculation, etc. A minor deviation in the values of the maintenance time dependent variable parameters such as MTBF over time will have a significant impact on the logistics resources demands, International Space Station availability and maintenance support costs. There are two types of parameters in the logistics and maintenance world: a. Fixed; b. Variable Fixed parameters, such as cost per man hour, are relatively easy to predict and forecast. These parameters normally follow a linear path and they do not change randomly. However, the variable parameters subject to the study in this report such as MTBF do not follow a linear path and they normally fall within the distribution curves which are discussed in this publication. The very challenging task then becomes the utilization of statistical techniques to accurately forecast the future non-linear time dependent variable arisings and events with a high confidence level. This, in turn, shall translate in tremendous cost savings and improved availability all around.

Sepehry-Fard, F.↗

Time-Dependent Photodissociation Regions

We present theoretical models of the time-dependent thermal and chemical structure of molecular gas suddenly exposed to far-ultraviolet (FUV) (6 eV less than hv less than 13.6 eV) radiation fields and the consequent time- dependent infrared emission of the gas. We focus on the response of molecular hydrogen for cloud densities ranging from n = 10(exp 3) to 10(exp 6)/cu cm and FUV fluxes G(sub 0) = 10(exp 3)-10(exp 6) times the local FUV interstellar flux. For G(sub 0)/n greater than 10(exp -2) cu cm, the emergent H(sub 2) vibrational line intensities are initially larger than the final equilibrium values. The H(sub 2) lines are excited by FUV fluorescence and by collisional excitation in warm gas. Most of the H(sub 2) intensity is generated at a characteristic hydrogen column density of N approximately 10(exp 21)/sq cm, which corresponds to an FUV optical depth of unity caused by dust opacity. The time dependence of the H(sub 2) intensities arises because the initial abundances of H(sub 2) at these depths is much higher than the equilibrium values, so that H(sub 2) initially competes more effectively with dust in absorbing FUV photons. Considerable column densities of warm (T approximately 1000) K H(sub 2) gas can be produced by the FUV pumping of H(sub 2) vibrational levels followed by collisional de-excitation, which transfers the energy to heat. In dense (n greater than or approximately 10(exp 5)/cu cm) gas exposed to high (G(sub 0) greater than or approximately 10(exp 4)) fluxes, this warm gas produces a 2-1 S(1)/1-0 S(l) H(sub 2) line ratio of approximately 0.1, which mimics the ratio found in shocked gas. In lower density regions, the FUV pumping produces a pure-fluorescent ratio of approximately 0.5. We also present calculations of the time dependence of the atomic hydrogen column densities and of the intensities of 0 I 6300 A, S II 6730 A, Fe II 1.64 microns, and rotational OH and H20 emission. Potential applications include star-forming regions, clouds near active galactic nuclei, and planetary nebulae. We apply our models to five planetary nebulae and conclude that only BD +30deg3639 shows evidence of enhanced H(sub 2) emission due to (high) nonequilibrium H(sub 2) abundances.

Hollenbach, David↗

Adjoint-Based Methodology for Time-Dependent Optimization

This paper presents a discrete adjoint method for a broad class of time-dependent optimization problems. The time-dependent adjoint equations are derived in terms of the discrete residual of an arbitrary finite volume scheme which approximates unsteady conservation law equations. Although only the 2-D unsteady Euler equations are considered in the present analysis, this time-dependent adjoint method is applicable to the 3-D unsteady Reynolds-averaged Navier-Stokes equations with minor modifications. The discrete adjoint operators involving the derivatives of the discrete residual and the cost functional with respect to the flow variables are computed using a complex-variable approach, which provides discrete consistency and drastically reduces the implementation and debugging cycle. The implementation of the time-dependent adjoint method is validated by comparing the sensitivity derivative with that obtained by forward mode differentiation. Our numerical results show that O(10) optimization iterations of the steepest descent method are needed to reduce the objective functional by 3-6 orders of magnitude for test problems considered.

Yamaleev, N. K.↗

Full time-dependent SOLPS-ITER simulation of the SPARC tokamak: actuator design for particle and divertor condition control *

Abstract This paper presents the application of full time-dependent SOLPS-ITER simulations for actuator design in the SPARC tokamak. This study employs both the EIRENE module, a neutral solver, and the B2.5 plasma module in a time-dependent mode. This is in contrast to most SOLPS simulations, which focus on steady-state solutions, where the neutral distribution is evolved without any time limit or for a time step of 1 ⋅ 10 − 3 second, which is several orders of magnitude larger than the fluid plasma time step. The time-dependent EIRENE was tested with a fixed B2.5 background and compared with a simple conductance based model in a simplified pump chamber geometry. This comparison aimed to verify the reliability of the neutral relaxation timescale derived from the time-dependent EIRENE. Subsequently, a full time-dependent simulation was performed in a realistic geometry, with the Monte-Carlo neutral time step synchronized with the plasma fluid time step. The numerical setup of the code, including relative time steps and the size of the census data used to store Monte-Carlo particle information is considered. The full-time dependent simulations are then applied to inform the design of the SPARC louver structure, which affects divertor plasma parameters by regulating the neutral conductance from the divertor to the pump. The response of the plasma and neutral parameters was captured on a timescale that enables the design of the actuator to consider time-dependent control capability. It was found that changing the louver opacity has an equivalent effect as varying the gas throughput via puff actuation. Therefore, equivalent divertor plasma conditions can be obtained from both actuators, while the neutral pressure distribution in the pump and divertor differs for each actuator.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A review of low-rank methods for time-dependent kinetic simulations

Time-dependent kinetic models are ubiquitous in computational science and engineering. The underlying integro-differential equations in these models are high-dimensional, comprised of a six–dimensional phase space, making simulations of such phenomena extremely expensive. In this article we demonstrate that in many situations, the solution to kinetics problems lives on a low dimensional manifold that can be described by a low-rank matrix or tensor approximation. We then review the recent development of so-called low-rank methods that evolve the solution on this manifold. The two classes of methods we review are the dynamical low-rank (DLR) method, which derives differential equations for the low-rank factors, and a Step-and-Truncate (SAT) approach, which projects the solution onto the low-rank representation after each time step. Thorough discussions of time integrators, tensor decompositions, and method properties such as structure preservation and computational efficiency are included. We further show examples of low-rank methods as applied to particle transport and plasma dynamics.

97 MATHEMATICS AND COMPUTING↗

Time-dependent boundary-layer response in a propeller slipstream

The time-dependent behavior of a wing boundary layer immersed in a propeller slipstream has been studied experimentally in wind-tunnel tests and in flight. Hot-wire anemometer measurements were made through the boundary layer for time-dependent, ensemble-average velocity and turbulence-intensity profiles at various chord locations. The boundary layer has a coherent, time-dependent cycle of transitional behavior, varying from a laminar to a turbulent-transitional state. Local drag coefficients determined from the velocity profiles for the freewheeling propeller case in flight show that the time-dependent drag in the propeller slipstream varies from the undisturbed laminar value to a value less than that predicted for fully turbulent flow. Local drag coefficients determined from the thrusting propeller case in the wind tunnel indicate that the effects of the slipstream are to enhance the stability of the boundary layer and to reduce the drag coefficient in the laminar portion of the cycle below its undisturbed laminar value.

Howard, Richard M.↗