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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Time-resolved chemical studies via time-of-flight secondary ion mass spectrometry

A method of performing time-of-flight secondary ion mass spectrometry on a sample includes the step of directing a beam of primary ions to the sample, and stimulating the migration of ions within the sample while the beam of primary ions is directed at the sample. The stimulation of the ions is cycled between a stimulation state and a lower stimulation state. Secondary ions emitted from the sample by the beam of primary ions are collected in a time-of-flight mass spectrometer. Time-of-flight secondary ion mass spectrometry is then performed on the secondary ions. A system for performing time-of-flight secondary ion mass spectrometry on a sample is also disclosed.

Ievlev, Anton V.↗
DOE OSTI2025

Time-domain all-frequency stable formulation for low-frequency electromagnetic simulation with Newmark-β time integration

An implicitly Coulomb-gauged A-ϕ formulation has previously been proposed and validated for finite ele- ment simulations of low-frequency and multiscale electromag- netic problems in the frequency domain. This formulation has demonstrated numerical stability across all frequencies, with its accuracy, efficiency, and iterative convergence established in various frequency-domain scenarios. However, direct time- domain computation is often preferable for wideband electro- magnetic problems and is typically indispensable in nonlinear and multiphysics simulations. In this work, the A-ϕ formulation is extended to the time domain. By incorporating the well-known Newmark-β time integration scheme, the proposed formulation is validated through capacitive and inductive test cases. The results confirm the solution’s accuracy and demonstrate the formulation’s stability in the time domain.

Mekonnen, Minyechil↗
DOE OSTI2017

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Design and fabrication of prototype 6×6 cm 2 microchannel plate photodetector with bialkali photocathode for fast timing applications

Planar microchannel plate-based photodetector with bialkali photocathode is capable of fast and accurate time and position resolutions. A new 6 cm x 6 cm photodetector production facility was designed and built at Argonne National Laboratory. Small form-factor MCP-based photodetectors completely constructed of glass were designed and prototypes were successfully fabricated. Knudsen effusion cells were incorporated in the photocathode growth chamber to achieve uniform and high quantum efficiency hotocathodes. The thin film uniformity distribution was simulated and measured for an antimony film deposition, showing uniformity of better than 10%. Several prototype devices with bialkali photocathodes have been fabricated with the described system and their characteristics were evaluated in the large signal (multi-PE) limit. A typical prototype device exhibits time-of-flight resolution of ~ 27 psec and differential time resolution of ~ 9 psec, corresponding to spatial resolution of ~ 0.65 mm.

bialkali photocathode↗
DOE OSTI2013

Anomalous lattice expansion in yttria stabilized zirconia under simultaneous applied electric and thermal fields: A time-resolved in situ energy dispersive x-ray diffractometry study with an ultrahigh energy synchrotron probe

Nonisothermal densification in 8% yttria doped zirconia (8YSZ) particulate matter of 250 nm median particle size was studied under 215 V/cm dc electric field and 9 Degree-Sign C/min heating rate, using time-resolved in-situ high temperature energy dispersive x-ray diffractometry with a polychromatic 200 keV synchrotron probe. Densification occurred in the 876-905 Degree-Sign C range, which resulted in 97% of the theoretical density. No local melting at particle-particle contacts was observed in scanning electron micrographs, implying densification was due to solid state mass transport processes. The maximum current draw at 905 Degree-Sign C was 3 A, corresponding to instantaneous absorbed power density of 570 W/cm{sup 3}. Densification of 8YSZ was accompanied by anomalous elastic volume expansions of the unit cell by 0.45% and 2.80% at 847 Degree-Sign C and 905 Degree-Sign C, respectively. The anomalous expansion at 905 Degree-Sign C at which maximum densification was observed is characterized by three stages: (I) linear stage, (II) anomalous stage, and (III) anelastic recovery stage. The densification in stage I (184 s) and II (15 s) was completed in 199 s, while anelastic relaxation in stage III lasted 130 s. The residual strains ({epsilon}) at room temperature, as computed from tetragonal (112) and (211) reflections, are {epsilon}{sub (112)} = 0.05% and {epsilon}{sub (211)} = 0.13%, respectively. Time dependence of (211) and (112) peak widths ({beta}) show a decrease with both exhibiting a singularity at 905 Degree-Sign C. An anisotropy in (112) and (211) peak widths of {l_brace} {beta}{sub (112)}/{beta}{sub (211)}{r_brace} = (3:1) magnitude was observed. No phase transformation occurred at 905 Degree-Sign C as verified from diffraction spectra on both sides of the singularity, i.e., the unit cell symmetry remains tetragonal. We attribute the reduction in densification temperature and time to ultrafast ambipolar diffusion of species arising from the superposition of mass fluxes due to Fickian diffusion, thermodiffusion (Soret effect), and electromigration, which in turn are a consequence of a superposition of chemical, temperature, and electrical potential gradients. On the other hand, we propose defect pile-up at particle-particle contacts and subsequent tunneling as a mechanism creating the 'burst-mode' discontinuous densification at the singularities observed at 847 and 905 Degree-Sign C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the consistency of its predictions across different implementations. This problem is particularly acute in the warm dense regime, where computational costs are high and experimental validation is rare and resource intensive. We report a comprehensive cross-verification of stopping power calculations in conditions relevant to inertial confinement fusion conducted using four different TDDFT implementations. We find excellent agreement among both the post-processed stopping powers and relevant time-resolved quantities for alpha particles in warm dense hydrogen. We also analyze sensitivities to a wide range of methodological details, including the exchange-correlation model, pseudopotentials, initial conditions, observable from which the stopping power is extracted, averaging procedures, projectile trajectory, and finite-size effects. We show that among these details, pseudopotentials, trajectory-dependence, and finite-size effects have the strongest influence, and we discuss different strategies for controlling the latter two considerations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Virtual Time III, Part 1: Unified Virtual Time Synchronization for Parallel Discrete Event Simulation

Algorithms for synchronization of parallel discrete event simulation have historically been divided between conservative methods that require lookahead but not rollback, and optimistic methods that require rollback but not lookahead. In this paper we present a new approach in the form of a framework called Unified Virtual Time (UVT) that unifies the two approaches, combining the advantages of both within a single synchronization theory. Whenever timely lookahead information is available, a logical process (LP) executes conservatively using an irreversible event handler. When lookahead information is not available the LP does not block, as it would in a classical conservative execution, but instead executes optimistically using a reversible event handler. The switch from conservative to optimistic synchronization and back is decided on an event-by-event basis by the simulator, transparently to the model code. UVT treats conservative synchronization algorithms as optional accelerators for an underlying optimistic synchronization algorithm, enabling the speed of conservative execution whenever it is applicable, but otherwise falling back on the generality of optimistic execution. We describe UVT in a novel way, based on fundamental invariants, monotonicity requirements, and synchronization rules. UVT permits zero-delay messages and pays careful attention to tie-handling using superposition. We prove that under fairly general conditions a UVT simulation always makes progress in virtual time. This is Part 1 of a trio of papers describing the UVT framework for PDES, mixing conservative and optimistic synchronization and integrating throttling control.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A Time-Gated, Time-Correlated Single-Photon-Counting Lidar to Observe Atmospheric Clouds at Submeter Resolution

Most lidars used for cloud observations have the range resolution of about 10 m, so they are incapable of resolving submeter-scale processes that are crucial to cloud evolution. This article describes a prototype of a ground-based, vertically pointing, time-gated, time-correlated single-photon-counting lidar (referred to as the T2 lidar) developed to explore atmospheric clouds at range resolution two orders of magnitude finer than traditional atmospheric lidars. The T2 lidar emits green-light pulses (532 nm) at a repetition rate of 20.6 kHz and a pulse width of ∼650 ps, which enables the observation of aerosol and cloud layers at heights from a few hundred meters to 7.28 km above the ground level at range resolution down to 10 cm. In addition, a digital delay pulse generator controls the detector to only receive photons for a short period after each laser pulse. This time-gated technique blocks photons arriving from regions outside the target zone, thus significantly reducing the noise level and allowing observation even inside clouds. Initial observations show that the T2 lidar can detect sharp cloud boundaries and fine structures near the cloud base. Such refined measurements of cloud structure could lead to an improved understanding of microphysical processes such as droplet activation, entrainment and mixing, and precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Real time quantum dynamics preaveraged over imaginary time path integral: A formal basis for both Centroid Molecular Dynamics and Ring Polymer Molecular Dynamics

An exact real time quantum dynamics preaveraged over imaginary time path integral is formulated for general condensed phase equilibrium ensemble. This formulation results in the well-known centroid dynamics approach upon filtering of centroid constraint, and provides a rigorous framework to understand and analyze a related quantum dynamics approximation method called ring polymer molecular dynamics. The formulation also serves as the basis for developing new kinds of quantum dynamics that utilize the cyclic nature of the imaginary time path integral.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Methods for multitasking among real-time embedded compute tasks running on the GPU: Methods for Multitasking Real-time Embedded GPU Computing Tasks

Here, we provide an extensive survey on wide spectrum of scheduling methods for multitasking among graphics processing unit (GPU) computing tasks. We then design several schedulers and explain in detail the selected methods we have developed to implement our scheduling strategies. Next, we compare the performance of schedulers on various workloads running on Fermi and Kepler architectures and arrive at the following major conclusions: (1) Small kernels benefit from running kernels concurrently. (2) The combination of small kernels, high-priority kernels with longer runtimes, and lower-priority kernels with shorter runtimes benefits from a CPU scheduler that dynamically changes kernel order on the Fermi architecture. (3) Because of limitations of existing GPU architectures, currently CPU schedulers outperform their GPU counterparts. We also provide results and observations obtained from implementing and evaluating our schedulers on the NVIDIA Jetson TX1 system-on-chip architecture. We observe that although TX1 has the newer Maxwell architecture, the mechanism used for scheduler timings behaves differently on TX1 compared to Kepler leading to incorrect timings. In this paper, we describe our methods that allow us to report correct timings for CPU schedulers running on TX1. Lastly, we propose new research directions involving the investigation of additional scheduling strategies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A time-dependent chloride diffusion model for predicting initial corrosion time of reinforced concrete with slag addition

The effect of granulated blast furnace slag (GBFS) addition on the threshold chloride concentration (TCC) for rebar corrosion was investigated. A modified diffusion model, coupled with a time-dependent effective diffusion coefficient and surface chloride concentration, was proposed to predict the chloride profile. The corrosion initiation time was estimated based on the model predictions and the measured TCC. The results indicate that adding GBFS decreases the TCC by lowering the pH value of the pore solution. The evolution of corrosion potential and current density is found to obey a 3-parameter Weibull distribution. MIP tests show that adding GBFS contributes to refinement of pore structure by decreasing the fraction of large capillary pores. The time-dependent model exhibits good predictive strength and helps understand how GBFS addition delays the corrosion initiation by retarding the chloride diffusion, though a lower TCC is obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Shock tube ignition delay times and methane time-histories measurements during excess CO 2 diluted oxy-methane combustion

The combustion of methane in air results in large amounts of CO 2 and NO X emissions. In order to reduce the NO X emissions, one possible solution is the oxy-methane combustion with large CO 2 dilution so that the combustion products can be reduced mainly to CO 2 and H 2 O. However, there are very few studies on the chemical kinetics of oxy-methane combustion in a CO 2 diluted environment. In this study, methane time-histories, CH* emission profiles, and pressure time-histories measurements were conducted behind reflected shock waves to gain insight into the effects of CO 2 dilution of the gas mixtures on the ignition of methane. The measurements were carried out for mixtures of CH 4 , CO 2 and O 2 in argon bath gas at temperatures of 1577–2144 K, pressures of 0.53–4.4 atm, equivalence ratios (Φ) of 0.5, 1, and 2, and CO 2 mole fractions (X CO2 ) of 0, 30, and 60%. The laser absorption measurements were conducted using a continuous wave distributed feedback interband cascade laser (DFB ICL) centered at 3403.4 nm. The results showed the decrease of activation energy and the increase of ignition delay time as the amount of CO 2 dilution was increased. However, the changes were minor and within the experimental uncertainties of the measurements. Also, the results were compared to the predictions of two different natural gas mechanisms: GRI 3.0 and AramcoMech 1.3 mechanisms. In general the predictions were reasonable when compared to the experimental data; however, there were discrepancies at some conditions. Three different influences of CO 2 addition to the argon bath gas in regards to chemistry, collision efficiencies, and heat capacities were examined. In addition, the present study included experimentally obtained correlations for absorption cross sections of methane for its P(8) line in the v3 band in argon bath gas with and without carbon-dioxide dilutions at temperatures between 1200 < T < 2000 K and pressures between 0.7 < P < 1.2 atm.

42 ENGINEERING↗
DOE OSTI2024

Spherical time-encoded radiation imaging simulations

Radiation source localization is important for nuclear nonproliferation and can be obtained using time-encoded imaging systems with unsegmented detectors. A scintillation crystal can be used with a moving coded-aperture mask to vary the detected count rate produced from radiation sources in the far field. The modulation of observed counts over time can be used to reconstruct an image with the known coded-aperture mask pattern. Current time-encoded imaging systems incorporate cylindrical coded-aperture masks and have limits to their fully coded imaging field-of-view. This work focuses on expanding the field-of-view to 4π by using a novel spherical coded-aperture mask. A regular icosahedron is used to approximate a spherical mask. This icosahedron consists of 20 equilateral triangles; the faces of which are each subdivided into four equilateral triangle-shaped voxels which are then projected onto a spherical surface, creating an 80-voxel coded-aperture mask. Furthermore, these polygonal voxels can be made from high-Z materials for gamma-ray modulation and/or low-Z materials for neutron modulation. In this work, we present Monte Carlo N-Particle (MCNP) simulations and simple models programmed in Mathematica to explore image reconstruction capabilities of this 80-voxel coded-aperture mask.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron description employing Gaussian basis functions, and incorporates the Amber force-field in the QM-MM treatment. The most expensive parts of the computation, comprising the commutators between the hamiltonian and the density matrix—required to propagate the electron dynamics—, and the evaluation of the exchange-correlation energy, were migrated to the CUDA platform to run on graphics processing units, which remarkably accelerates the performance of the code. The method was validated by reproducing linear-response TDDFT results for the absorption spectra of several molecular species. Two different schemes were tested to propagate the quantum dynamics: (i) a leap-frog Verlet algorithm, and (ii) the Magnus expansion to first-order. These two approaches were confronted, to find that the Magnus scheme is more efficient by a factor of six in small molecules. Interestingly, the presence of iron was found to seriously limitate the length of the integration time step, due to the high frequencies associated with the core-electrons. This highlights the importance of pseudopotentials to alleviate the cost of the propagation of the inner states when heavy nuclei are present. Finally, the methodology was applied to investigate the shifts induced by the chemical environment on the most intense UV absorption bands of two model systems of general relevance: the formamide molecule in water solution, and the carboxy-heme group in Flavohemoglobin. In both cases, shifts of several nanometers are observed, consistently with the available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Time-gated single-photon detection module with 110 ps transition time and up to 80 MHz repetition rate

We present the design and characterization of a complete single-photon counting module capable of time-gating a silicon single-photon avalanche diode with ON and OFF transition times down to 110 ps, at repetition rates up to 80 MHz. Thanks to this sharp temporal filtering of incoming photons, it is possible to reject undesired strong light pulses preceding (or following) the signal of interest, allowing to increase the dynamic range of optical acquisitions up to 7 decades. A complete experimental characterization of the module highlights its very flat temporal response, with a time resolution of the order of 30 ps. The instrument is fully user-configurable via a PC interface and can be easily integrated in any optical setup, thanks to its small and compact form factor.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Two-electron Rabi oscillations in real-time time-dependent density-functional theory

We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S{sub 0} state and the doubly-excited S{sub 2} state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Analysis of the neutron time-of-flight spectra from inertial confinement fusion experiments

Neutron time-of-flight diagnostics have long been used to characterize the neutron spectrum produced by inertial confinement fusion experiments. The primary diagnostic goals are to extract the d + t → n + α (DT) and d + d → n + {sup 3}He (DD) neutron yields and peak widths, and the amount DT scattering relative to its unscattered yield, also known as the down-scatter ratio (DSR). These quantities are used to infer yield weighted plasma conditions, such as ion temperature (T{sub ion}) and cold fuel areal density. We report on novel methodologies used to determine neutron yield, apparent T{sub ion}, and DSR. These methods invoke a single temperature, static fluid model to describe the neutron peaks from DD and DT reactions and a spline description of the DT spectrum to determine the DSR. Both measurements are performed using a forward modeling technique that includes corrections for line-of-sight attenuation and impulse response of the detection system. These methods produce typical uncertainties for DT T{sub ion} of 250 eV, 7% for DSR, and 9% for the DT neutron yield. For the DD values, the uncertainties are 290 eV for T{sub ion} and 10% for the neutron yield.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗