SEARCH · Search NASA

Results for “Simulated Probes”

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.

SourceResearch connectionFrom yearThrough year

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

At least 199 records · Page 11

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

A range of techniques including physical property measurements, neutron scattering experiments, ab initio molecular dynamics, and classical molecular dynamics simulations are used to probe the structural, thermodynamic, and transport properties of a deep eutectic solvent comprised of a 1:2 molar ratio of choline chloride and ethylene glycol. This mixture, known as Ethaline, has many desirable properties for use in a range of applications, and therefore, understanding its liquid structure and transport properties is of interest. Simulation results are able to capture experimental densities, diffusivities, viscosities, and structure factors extremely well. Here, the solvation environment is dynamic and dominated by different hydrogen bonding interactions. Dynamic heterogeneities resulting from hydrogen bonding interactions are quantified. Rotational dynamics of molecular dipole moments of choline and ethylene glycol are computed and found to exhibit a fast and slow mode.

25 ENERGY STORAGE↗

DOE OSTI2024

Temporal reflection from short pump pulses inside a dispersive nonlinear medium: the impact of pump parameters

We have studied, through a series of experiments and numerical simulations, how temporal reflection from an intense pump pulse inside a photonic crystal fiber is affected by parameters of the pump pulse used to form a moving high-index boundary. We used femtosecond pump pulses, which slow down inside the fiber as their spectrum red-shifts because of intrapulse Raman scattering. Temporal reflection of probe pulses occurs from such decelerating pump pulses. We changed the width and chirp of our pump pulses with a 4f pulse shaper capable of providing both spectral filtering and frequency chirping. We found that temporal refection exhibited novel features, to our knowledge, when pump pulses were made wider or chirped. In both cases, two or more reflected pulses were produced at different wavelengths in a specific range of the initial pump-probe delays. Furthermore, numerical simulations reveal that the origin of such novel features is related to the complex nonlinear evolution of pump pulses inside optical fibers.

47 OTHER INSTRUMENTATION↗

NASA NTRS2019

SI IV Resonance Line Emission during Solar Flares: Non-LTE, Non-equilibrium, Radiation Transfer Simulations

The Interface Region Imaging Spectrograph routinely observes the Si IV resonance lines. When analyzing quiescent observations of these lines, it has typically been assumed that they form under optically thin conditions. This is likely valid for the quiescent Sun, but this assumption has also been applied to the more extreme flaring scenario. We used 36 electron-beam-driven radiation hydrodynamic solar flare simulations, computed using the RADYN code, to probe the validity of this assumption. Using these simulated atmospheres, we solved the radiation transfer equations to obtain the non-LTE, nonequilibrium populations, line profiles, and opacities for a model silicon atom, including charge exchange processes. This was achieved using the "minority species" version of RADYN. The inclusion of charge exchange resulted in a substantial fraction of Si IV at cooler temperatures than those predicted by ionization equilibrium. All simulations with an injected energy flux F> 5 x 10(exp 10) erg cm(exp -2) s(exp -1) resulted in optical depth effects on the Si IV emission, with differences in both intensity and line shape compared to the optically thin calculation. Weaker flares (down to F ~ 10(exp 9) erg cm(exp -2) s(exp -1)) also resulted in Si IV emission forming under optically thick conditions, depending on the other beam parameters. When opacity was significant, the atmospheres generally had column masses in excess of 5 x 10-6 g cm-2 over the temperature range 40-100 kK, and the Si IV formation temperatures were between 30 and 60 kK. We urge caution when analyzing Si IV flare observations, or when computing synthetic emission without performing a full radiation transfer calculation.

Kerr, Graham S.↗

DOE OSTI2023

Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations

Here, we present a systematic study of Hugoniot properties of porous 316L stainless steel using both a simple interpolation scheme and direct shock simulations in order to probe pore collapse kinetics as well as final thermodynamic states. Both methods indicate that equilibrated Hugoniot properties depend on pore density only and not on the pore distribution or size. We then create a simple porous equation of state model that is shown to be accurate for a range of validation data. This allows us to extend our simulations to make direct comparison to experimental data that have generally significantly larger system sizes and durations. In addition, our direct shock simulations indicate that the relaxation time after hotspot formation is system size dependent and can reach nanosecond timescales for the largest pores investigated in our study, thereby possibly having a measurable effect on fast dynamic loading experiments.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Steepened structures in equatorial spread F. 2: Theory

This paper investigates the properties of a one-dimensional fluid model of plasma convection in the equatorial F region ionosphere. The model equations are similar in form to Burgers equation except for additional higher-order spatial derivatives. Like Burgers equation, solution to the model have the form of propagating, shocklike structures. Numerical simulations of the model closely resemble the steepened structures observed by sounding rocket plasma density probes within equatorial spread F. Simulated denstiy power spectra, like the spectra computed from in situ data, seem to possess power law forms with a break at wavelengths of about 100 m. The precise wavenumber of the spectral break is determined by the ambipolar diffusion coefficient. The model predicts that electric field fluctuations perpendicular to the direction of plasma steepening should be proportional to the plasma density fluctuations. Electric field fluctuations parallel to the steepening will be due primarily to the ambipolar field and have a Boltzmann relationship with density (square of the absolute value of delta E) approximately equal to (K(exp 2))(square of the absolute value of (delta n/n)). At wavelengths less than about 300 m, the ambipolar field should be the dominant component of the total field intensity.

Hysell, D. L↗

NASA NTRS2016

Flow Characterization Studies of the 10-MW TP3 Arc-Jet Facility: Probe Sweeps

This paper reports computational simulations and analysis in support of calibration and flow characterization tests in a high enthalpy arc-jet facility at NASA Ames Research Center. These tests were conducted in the NASA Ames 10-MW TP3 facility using flat-faced stagnation calorimeters at six conditions corresponding to the steps of a simulated flight heating profile. Data were obtained using a conical nozzle test configuration in which the models were placed in a free jet downstream of the nozzle. Experimental surveys of arc-jet test flow with pitot pressure and heat flux probes were also performed at these arc-heater conditions, providing assessment of the flow uniformity and valuable data for the flow characterization. Two different sets of pitot pressure and heat probes were used: 9.1-mm sphere-cone probes (nose radius of 4.57 mm or 0.18 in) with null-point heat flux gages, and 15.9-mm (0.625 in) diameter hemisphere probes with Gardon gages. The probe survey data clearly show that the test flow in the TP3 facility is not uniform at most conditions (not even axisymmetric at some conditions), and the extent of non-uniformity is highly dependent on various arc-jet parameters such as arc current, mass flow rate, and the amount of cold-gas injection at the arc-heater plenum. The present analysis comprises computational fluid dynamics simulations of the nonequilibrium flowfield in the facility nozzle and test box, including the models tested. Comparisons of computations with the experimental measurements show reasonably good agreement except at the extreme low pressure conditions of the facility envelope.

Goekcen, Tahir↗

NASA NTRS2016

Flow Characterization Studies of the 10-MW TP3 Arc-Jet Facility: Probe Sweeps

CFD↗

DOE OSTI2024

Laser pulse-length dependent ablation and shock generation in silicon at 5 × 10 14 W/ cm 2 intensities

The effect of laser pulse duration on energy coupling into a planar silicon target is investigated in experiments at the OMEGA-EP facility by varying the laser pulse length τ —spanning 3 orders of magnitude from 100 ps to 10 ns—while maintaining a constant peak laser intensity, I 0 = 5 × 10 14 W/ cm 2 . In theoretical models, the ablation pressure primarily scales for a given material with laser intensity and wavelength, which are all fixed variables here, allowing us to explore the specific role of laser pulse duration. Two-dimensional radiation-hydrodynamics simulations benchmarked with optical probing of the expanding plasma show that the pulse duration is critical for the ablation pressure to reach a steady state. Moreover, the pulse duration impacts shock decay and multiple wave effects, which strongly dictate the evolving shock profile that propagates within the laser-shocked target as ultimately measured by rear-surface diagnostics. The shock velocities inferred from the theoretical model, after considering shock decay, impedance matching, and shock Hugoniot, are found to be in good agreement with velocimetry measurements. However, discrepancies are observed with simulations for the shorter (0.1 ns) and longer (10 ns) pulse durations, which are respectively attributed to unaccounted contributions of kinetic absorption mechanisms and instabilities in simulations. Published by the American Physical Society 2024

Bailly-Grandvaux, M. (ORCID:0000000175294013)↗

NASA NTRS2009

Neutralizer Hollow Cathode Simulations and Comparisons with Ground Test Data

The fidelity of electric propulsion physics-based models depends largely on the validity of their predictions over a range of operating conditions and geometries. In general, increased complexity of the physics requires more extensive comparisons with laboratory data to identify the region(s) that lie outside the validity of the model assumptions and to quantify the uncertainties within its range of application. This paper presents numerical simulations of neutralizer hollow cathodes at various operating conditions and orifice sizes. The simulations were performed using a two-dimensional axisymmetric model that solves numerically a relatively extensive system of conservation laws for the partially ionized gas in these devices. A summary of the comparisons between simulation results and Langmuir probe measurements is provided. The model has also been employed to provide insight into recent ground test observations of the neutralizer cathode in NEXT. It is found that a likely cause of the observed keeper voltage drop is cathode orifice erosion. However, due to the small magnitude of this change, is approx. 0.5 V (less than 5% of the beginning-of-life value) over 10 khrs, and in light of the large uncertainties of the cathode material sputtering yield at low ion energies, other causes cannot be excluded. Preliminary simulations to understand transition to plume mode suggest that in the range of 3-5 sccm the existing 2-D model reproduces fairly well the rise of the keeper voltage in the NEXT neutralizer as observed in the laboratory. At lower flow rates the simulation produces oscillations in the keeper current and voltage that require prohibitively small time-steps to resolve with the existing algorithms.

electric propulsion↗

DOE OSTI2022

Cooperativity in the Aldol Condensation Using Bifunctional Mesoporous Silica–Poly(styrene) MCM-41 Organic/Inorganic Hybrid Catalysts

This work explores the efficacy of silica/organic hybrid catalysts, where the organic component is built from linear aminopolymers appended to the silica support within the support mesopores. Specifically, the role of molecular weight and polymer chain composition in amine-bearing atom transfer radical polymerization-synthesized poly(styrene-co-2-(4-vinylbenzyl)isoindoline-1,3-dione) copolymers is probed in the aldol condensation of 4-nitrobenzaldehyde and acetone. Controlled polymerization produces protected amine-containing poly(styrene) chains of controlled molecular weight and dispersity, and a grafting-to thiol–ene coupling approach followed by a phthalimide deprotection step are used to covalently tether and activate the polymer hybrid catalysts prior to the catalytic reactions. Site-normalized batch kinetics are used to assess the role of polymer molecular weight and chain composition in the cooperative catalysis. Lower-molecular-weight copolymers are demonstrated to be more active than catalysts built from only molecular organic components or from higher-molecular-weight chains. Molecular dynamics simulations are used to probe the role of polymer flexibility and morphology, whereby it is determined that higher-molecular-weight hybrid structures result in congested pores that inhibit active site cooperativity and the diffusivity of reagents, thus resulting in lower rates during the reaction.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Gyrokinetic simulation of turbulence and transport in the SPARC tokamak

The turbulence and transport expected in the SPARC tokamak Primary Reference Discharge (PRD) [P. Rodriguez-Fernandez et al., J. Plasma Phys. 86, 865860503 (2020)] have been investigated with the gyrokinetic code CGYRO [J. Candy et al., J. Comput. Phys. 324, 73–93 (2016)]. Linear and nonlinear simulations that focus on ion (kθρs<1.0) and electron-scale (kθρs>1.0) turbulence were used to probe the nature of the turbulence and the resulting transport in the fusion core. It is found that in the SPARC PRD, ion temperature gradient (ITG) turbulence is expected to dominate transport over most of the profile with some potential trapped electron mode impact in the near edge. Stiff turbulence is observed over a part of the plasma core such that SPARC's ion temperature profile will likely be pinned to just above the critical gradient for ITG. The role of electromagnetic turbulence, rotation, and electron-scale turbulence was investigated to provide some insight into the physics required to accurately predict SPARC performance via gyrokinetics. Additionally, predictions of impurity peaking for potential low- and high-Z SPARC first-wall materials are probed using ion-scale simulation. The dominance of low-k turbulence in SPARC provides a potential opportunity for more tractable prediction of plasma profiles using nonlinear gyrokinetics. This work is the first step toward full gyrokinetic profile prediction of SPARC kinetic profiles and the resulting fusion power and plasma gain.

Howard, N. T. (ORCID:0000000287876309)↗

DOE OSTI2023

Understanding the mechanisms of anisotropic dissolution in metal oxides by applying radiolysis simulations to liquid-phase TEM

Iron-based redox-active minerals are ubiquitous in soils, sediments, and aquatic systems. Their dissolution is of great importance for microbial impacts on carbon cycling and the biogeochemistry of the lithosphere and hydrosphere. Despite its widespread significance and extensive prior study, the atomic-to-nanoscale mechanisms of dissolution remain poorly understood, particularly the interplay between acidic and reductive processes. Here, we use in situ liquid-phase-transmission electron microscopy (LP-TEM) and simulations of radiolysis to probe and control acidic versus reductive dissolution of akaganeite (β–FeOOH) nanorods. Informed by crystal structure and surface chemistry, the balance between acidic dissolution at rod tips and reductive dissolution at rod sides was systematically varied using pH buffers, background chloride anions, and electron beam dose. We find that buffers, such as bis-tris, effectively inhibited dissolution by consuming radiolytic acidic and reducing species such as superoxides and aqueous electrons. In contrast, chloride anions simultaneously suppressed dissolution at rod tips by stabilizing structural elements while promoting dissolution at rod sides through surface complexation. Dissolution behaviors were systematically varied by shifting the balance between acidic and reductive attacks. The findings show LP-TEM combined with simulations of radiolysis effects can provide a unique and versatile platform for quantitatively investigating dissolution mechanisms, with implications for understanding metal cycling in natural environments and the development of tailored nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Toward Better Understanding of Microphysical Processes and Resulting Precipitation Physics: A Merger Of Observations and Cloud Models (Final Report)

A large database of global disdrometer observations and a diverse set of simulations from the Regional Atmospheric Modeling System (RAMS) were compared using principal component analysis (PCA) in order to better understand warm and ice-based precipitation processes. The analysis demonstrated that six distinct precipitation groups (PGs) with common characteristics were revealed in both the observations and model simulations. These PGs were defined by similar co-variability of rain parameters. However, the model showed large concentrations of drops with a given size compared to the observations. Detailed investigations determined the parameterization of drop breakup was forcing the drops to an equilibrium size with a stronger constraint than was indicated by the observations. A series of sensitivity studies permutating the rain shape parameter in the RAMS 2-moment bulk scheme demonstrated how the assumed shape of the rain distribution influences the microphysics as well as precipitation characteristics. Results were compared to the same simulations performed with a bin microphysics scheme where the rain shape parameter is freely evolving. In the bin scheme, a wide range of shape parameters were found, with horizontal and vertical variability, in addition to being a function of storm lifetime. The results of this study highlight the limitations of a fixed assumed rain distribution in 2-moment microphysics schemes. Model simulations were used to probe the microphysical origins of the six PGs. Rain budgets from a supercell case showed that several of the groups hypothesized to be associated with strong ice microphysical processes had significant contributions from melting hail, but the complexity of ice and warm-rain processes in the supercell precluded definitive determination of microphysical origins for many of the PGs. A case study from the Mid-latitude Continental Convection and Clouds Experiment (MC3E) compared the model PGs to disdrometer observations, and demonstrated the spatial and temporal variability of the PGs which is not possible from disdrometer point measurements alone. The analyses performed during this project demonstrated how statistical analysis can provide a robust method for comparing model simulations and observations, which ultimately resulted identification of limitations in some current microphysics parameterizations as well as insights into precipitation variability which ultimately benefits both observations and modeling efforts.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Adatom-Driven Oxygen Intermixing during the Deposition of Oxide Thin Films by Molecular Beam Epitaxy

Thin film deposition from the vapor phase is a complex process involving adatom adsorption, movement, and incorporation into the growing film. While simulations have been able to capture key aspects of these processes to reproduce film morphology, these models typically ignore any subsurface diffusion that occurs. The results of these diffusion and intermixing processes are often observed experimentally, but cannot be explained by invoking bulk lattice diffusion at the deposition temperature. In this work, we present quantitative experimental data that reveals anion and cation intermixing over long length scales during the deposition of epitaxial Fe 2 O 3 and Cr 2 O 3 films and heterostructures by oxygen-plasma-assisted molecular beam epitaxy. We track this diffusion by incorporating well-defined tracer layers containing 18 O and/or 57 Fe, and measure their redistribution on the nanometer scale with atom probe tomography. Molecular dynamics simulations suggest potential intermixing events, which are then examined via nudged elastic band calculations. These reveal that adatoms on the film surface act to “pull up” subsurface O and Fe. Subsequent ring-like rotation mechanisms involving both adatom and subsurface anions then facilitate their mixing. A simple model incorporating these events qualitatively agrees with the experimental intermixing results. In addition to film deposition, these intermixing mechanisms may to be operant during other surface-mediated processes such as heterogeneous catalysis and corrosion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

Ultrafast Relaxations in Ruthenium Polypyridyl Chromophores Determined by Stochastic Kinetics Simulations

Maximizing the efficiency of solar energy conversion using dye assemblies rests on understanding where the energy goes following absorption. Transient spectroscopies in solution are useful for this purpose, and the time-resolved data are usually analyzed with a sum of exponentials. This treatment assumes that dynamic events are well separated in time, and that the resulting exponential prefactors and phenomenological lifetimes are related directly to primary physical values. Such assumptions break down for coincident absorption, emission, and excited state relaxation that occur in transient absorption and photoluminescence of tris(2,2'-bipyridine)ruthenium(2+) derivatives, confounding the physical meaning of the reported lifetimes. Here, we use inductive modeling and stochastic chemical kinetics to develop a detailed description of the primary ultrafast photophysics in transient spectroscopies of a series of Ru dyes, as an alternative to sums of exponential analysis. Commonly invoked three-level schemes involving absorption, intersystem crossing (ISC), and slow nonradiative relaxation and incoherent emission to the ground state cannot reproduce the experimentally measured spectra. The kinetics simulations reveal that ultrafast decay from the singlet excited state manifold to the ground state competes with ISC to the triplet excited state, whose efficiency was determined to be less than unity. The populations predicted by the simulations are used to estimate the magnitudes of transition dipoles for excited state excitations and evaluate the influence of specific ligands. The mechanistic framework and methodology presented here are entirely general, applicable to other dye classes, and can be extended to include charge injection by molecules bound to semiconductor surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Recombination smooths the time-signal disrupted by latency in within-host HIV phylogenies

Within-host HIV evolution involves several features that may disrupt standard phylogenetic reconstruction. One important feature is re-activation of latently integrated provirus, which has the potential to disrupt the temporal signal, leading to variation in the branch lengths and apparent evolutionary rates in a tree. Yet, real within-host HIV phylogenies tend to show clear, ladder-like trees structured by the time of sampling. Another important feature is recombination, which violates the fundamental assumption that evolutionary history can be represented by a single bifurcating tree. Thus, recombination complicates the within-host HIV dynamic by mixing genomes and creating evolutionary loop structures that cannot be represented in bifurcating trees. In this paper, we develop a coalescent-based simulator of within-host HIV evolution that includes latency, recombination, and effective population size dynamics that allows us to study the relationship between the true, complex genealogy of within-host HIV evolution, encoded as an Ancestral Recombination Graph (ARG), and the observed phylogenetic tree. To compare our ARG results to the familiar phylogeny format, we calculate the expected bifurcating tree after decomposing the ARG into all unique site trees, their combined distance matrix, and the overall corresponding bifurcating tree. While latency and recombination separately disrupt the phylogenetic signal, remarkably, we find that recombination recovers the temporal signal of within-host HIV evolution caused by latency by mixing fragments of old, latent genomes into the contemporary population. In effect, recombination averages over extant heterogeneity, whether it stems from mixed time-signals or population bottlenecks. Further, we establish that the signals of latency and recombination can be observed in phylogenetic trees despite being an incorrect representation of the true evolutionary history. Using an Approximate Bayesian Computation method, we develop a set of statistical probes to tune our simulation model to nine longitudinally-sampled within-host HIV phylogenies. Because ARGs are exceedingly difficult to infer from real HIV data, our simulation system allows investigating effects of latency, recombination, and population size bottlenecks by matching decomposed ARGs to real data as observed in standard phylogenies.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2012

Time-Series Analyses of Supergranule Characteristics Compared Between SDO/HMI, SOHO/MDI and Simulated Datasets

Supergranulation is a well-observed solar phenomenon despite its underlying mechanisms remaining a mystery. Originally considered to arise due to convective motions, alternative mechanisms have been suggested such as the cumulative downdrafts of granules as well as displaying wave-like properties. Supergranule characteristics are well documented, however. Supergranule cells are approximately 35 Mm across, have lifetimes on the order of a day and have divergent horizontal velocities of around 300 mis, a factor of 10 higher than their central radial components. While they have been observed using Doppler methods for more than half a century, their existence is also observed in other datasets such as magneto grams and Ca II K images. These datasets clearly show the influence of supergranulation on solar magnetism and how the local field is organized by the flows of supergranule cells. The Heliospheric and Magnetic Imager (HMI) aboard the Solar Dynamics Observatory (SDO) continues to produce Doppler images enabling the continuation of supergranulation studies made with SOHO/MDI, but with superior temporal and spatial resolution. The size-distribution of divergent cellular flows observed on the photosphere now reaches down to granular scales, allowing contemporaneous comparisons between the two flow components. SOHO/MDI Doppler observations made during the minima of cycles 22/23 and 23/24 exhibit fluctuations of supergranule characteristics (global averages of the supergranule size, size-range and horizontal velocity) with periods of 3-5 days. Similar fluctuations have been observed in SDO/HMI Dopplergrams and the high correlation between co-temporal HMI & MOl suggest a solar origin. Their nature has been probed by invoking data simulations that produce realistic Dopplergrams based on MOl data.

Williams, Peter E.↗

DOE OSTI2021

Effects of emitting surfaces and trapped ions on the sheath physics and current flow in multidimensional plasma systems

Recent one-dimensional simulations of planar sheaths with strong electron emission have shown that trapping of charge-exchange ions causes transitions from space-charge limited (SCL) to inverse sheaths. However, multidimensional emitting sheath phenomena with collisions remained unexplored, due in part to high computational cost. As such, we developed a novel continuum kinetic code to study the sheath physics, current flow and potential distributions in two-dimensional unmagnetized configurations with emitting surfaces. For small negatively biased thermionic cathodes in a plasma, the cathode sheath can exist in an equilibrium SCL state. The SCL sheath carries an immense density of trapped ions, neutralized by thermoelectrons, within the potential well of the virtual cathode. For further increases of emitted flux, the trapped ion cloud expands in space. The trapped ion space charge causes an increase of thermionic current far beyond the saturation limit predicted by conventional collisionless SCL sheath models without ion trapping. For sufficiently strong emission, the trapped ion cloud consumes the entire 2D plasma domain, forming a mode with globally confined ions and an inverse sheath at the cathode. In situations where the emitted flux is fixed and the bias is swept (e.g. emissive probe), the trapped ions cause a large thermionic current to escape for all biases below the plasma potential. Strong suppression of the thermionic emission, required for the probe to float, only occurs when the probe is above the plasma potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗