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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Size and shape fluctuations of ultrasoft colloids

An ultrasoft colloidal particle fluctuates due to its flexibility. Such fluctuation is essential for colloidal structure and dynamics, but is challenging to quantify experimentally. We use dendrimers as a model system to study the fluctuation of ultrasoft colloids. By considering the dynamic polydispersity in the small-angle neutron scattering (SANS) model and introducing the fluctuation of invasive water into the contrast in SANS, we reveal the fluctuating amplitudes of the size and shape of the dendrimer of generation 6 at finite concentrations. The size fluctuation is suppressed while the shape fluctuation increases as the weight fraction of dendrimers passes 11%. With neutron spin echo data, we suggest that such a crossover originates from the competition between the inter- and intraparticle dynamics. Further investigation on lower-generation samples shows a contrary result, which suggests a structural basis for these dynamic phenomena.

42 ENGINEERING↗
DOE OSTI2025

Comparison of greenhouse gas emission estimates from six hydropower reservoirs using modeling versus field surveys

As with most aquatic ecosystems, reservoirs play an important role in the global carbon (C) cycle and emit greenhouse gases (GHG) as carbon dioxide (CO 2 ) and methane (CH 4 ). However, GHG emissions from reservoirs are poorly quantified, especially in temperate systems, resulting in high uncertainty. We compared reservoir C emission estimates and uncertainty of diffusive, ebullitive, and degassing pathways in six hydropower reservoirs in the southeastern United States among four data sources: two field-based surveys and two models (including the GHG Reservoir “G-res” Tool). We found that CH 4 diffusion was most similar across data sources (modeled minus observed, bias = - 21 g CO 2-eq m -2 y -1 ) and had low relative uncertainty (coefficient of variation, CV = 0.98). On the other hand, CO 2 diffusion was least consistent across data sources (bias = - 518 g CO 2-eq m -2 y -1 ). Both field surveys indicated strong negative CO 2 diffusion (i.e., CO 2 uptake) at all reservoirs, while G-res estimated positive CO 2 diffusion. By extension, total C emissions showed similar discrepancies, leading to high uncertainty in upscaling and interpreting reservoir source-sink dynamics. Finally, CH 4 ebullition had the highest relative uncertainty (CV = 2.77) due to high variability across sites. We discuss limitations of field surveys and these models, including temperature-based annualization methods, varying definitions of ebullition zones, low sampling resolution, and lack of dynamism. Future field efforts focused on capturing variability in CO 2 diffusion and CH 4 ebullition will be especially valuable in reducing uncertainty and improving models to advance our understanding reservoir GHG emissions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

Physical and Chemical Characterization of Particles in the Upper Troposphere and Lower Stratosphere: Microanalysis of Aerosol Impactor Samples

Herein is reported activities to support the characterization of the aerosol in the upper troposphere (UT) and lower stratosphere (LS) collected during the Airborne Southern Hemisphere Ozone Experiment/Measurements for Assessing the Effects of Stratospheric Aircraft (ASHOE/MAESA) missions in 1994. Through a companion proposal, another group was to measure the size distribution of aerosols in the 0.008 to 2 micrometer diameter range and to collect for us impactor samples of particles larger than about 0.02 gm. In the first year, we conducted laboratory studies related to particulate deposition patterns on our collection substrates, and have performed the analysis of many ASHOE/MAESA aerosol samples from 1994 using analytical electron microscopy (AEM). We have been building an "aerosol climatology" with these data that documents the types and relative abundances of particles observed at different latitudes and altitudes. The second year (and non-funded extension periods) saw continued analyses of impactor aerosol samples, including more ASHOE/MAESA samples, some northern hemisphere samples from the NASA Stratospheric Photochemistry Aerosols and Dynamics Expedition (SPADE) program for comparison, and a few aerosol samples from the NASA Stratospheric TRacers of Atmospheric Transport (STRAT) program. A high-resolution field emission microscope was used for the analysis and re-analysis of a number of samples to determine if this instrument was superior in performance to our conventional electron microscope. In addition, some basic laboratory studies were conducted to determine the minimum detectable and analyzable particle size for different types of aerosols. In all, 61 aerosol samples were analyzed, with a total of over 30,000 individual particle analyses. In all analyzed samples, sulfate particles comprised the major aerosol number fraction. It must be stressed that particles composed of more than one species, for example sulfate and organic carbon, were classified according to the major fraction. Thus, many of the particles classified as sulfate may have contained significant mass fractions of carbonaceous or other material. These particles for the most part did not show two physical phases, however. Nonsulfate particles were classified according to the physical and chemical characteristics of each particle, and were grouped into the major nonsulfate particle classes, including C-rich, crustal, metallic, and salts. Our UT and LS sample analyses indicate a maximum for crustal and C-rich particle abundance in the Northern Hemisphere upper troposphere, and a salt particle maximum in the Southern Hemisphere upper troposphere. Metallic particles are clearly more prevalent in the troposphere than in the stratosphere, but interhemispheric differences appear small.

Sheridan, Patrick J.↗
DOE OSTI2018

Non-equilibrium approach to prediction of microstructure evolution for metals undergoing severe plastic deformation

Highlights: • New consistent physically-based model of dynamic recrystallization. • The model is based on evolution of fraction of high-angle grain boundaries. • Possibility to predict the evolution of dislocation cells and grain boundaries. • The model is implemented for FEM simulations. • Results demonstrate inhomogeneous distribution of strain within the sample. - Abstract: Available models of dynamic recrystallization have a number of disadvantages that in most cases make them inapplicable for practical predictions of material microstructure evolution. Both the microstructural and the empirically based approaches do not reflect physical processes leading to evolution of material defect structure in the process of plastic deformation. This work presents an attempt to develop a consistent physically-based model of dynamic recrystallization. This model, accounting for physical nature of processes of material defect structure evolution, should provide a possibility to predict evolution of several different experimentally measurable parameters of material microstructure without introduction of big number of fitting parameters. It is suggested that such a model should be based on equation for evolution of fraction of high-angle grain boundaries (HAGBs) in the process of deformation. It is shown, that the new model gives a possibility to predict the evolution of dislocation cells and grain boundaries in copper-based alloys providing good coincidence with experimental observations. Full 3-dimensional numerical simulation of multidirectional forging of copper is performed utilizing the developed dynamic recrystallization model. The same 3D simulations demonstrate new noteworthy effects connected to inhomogeneous distribution of plastic strain within the bulk of the material and material strain hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chapter 4.2 - Preparation of nanoparticles for surface analysis

A variety of methods used to prepare nano-objects for surface analysis are described along with information about when they might be best applied. Intrinsic properties of NPs that complicate their characterization and need to be considered when planning for surface or other analyses of NPs are identified, including challenges associated with reproducible synthesis and functionalization of the particles as well as their dynamic nature. Information about the sample preparation processes, along with analysis data, that need to be added to the collection of material provenance information is identified and examples of protocols that have been successfully used for preparation of nano-objects for surface analysis are included in an annex.

characterization challenges↗
DOE OSTI2017

Induced polarization restricts the conformational distribution of a light-harvesting molecular triad in the ground state

The light-harvesting molecular triad consisting of carotenoid polyene (C), diaryl-porphyrin (P) and pyrrole-fullerene (C60) is a donor–acceptor molecule capable of absorbing incident light in the visible range. Its ability to convert solar energy to electrical excitation and charge separation energy suggests a great potential in real-world applications. The ensemble of its conformations under ambient conditions varies widely according to its electronic state. In previous work, we applied a non-polarizable model to study the conformational distribution of the molecular triad in the ground and charge separated states. However, due to the lack of polarization, which imparts subtle changes in the charge distribution on atoms, molecular simulations fail to produce accurate average dipole moments. We developed the first polarizable model for a molecular triad to investigate the structural and dynamic properties of a molecular triad in the ground state in an explicit organic solvent, tetrahydrofuran (THF). We performed first-principles electronic structure calculations of the individual components in the triad as well as THF and then fit the partial atomic charges to the electrostatic potential using the i-RESP methodology. We validated these force field parameters by comparing the thermodynamic and dynamic properties obtained from molecular dynamics simulations with those from experiments. We enhanced the sampling of the triad conformations with replica exchange molecular dynamics simulations. We characterized the effects of induced polarization on the structural stability of the triad by analyzing the free energy landscapes constructed with polarizable force fields. Furthermore, by using principal component analysis, we found that the molecular triad conformations adopted a small range of torsional angles with induced polarization. The triad conformation solvated in polar solvent with a polarizable force field qualitatively agrees with that obtained from nuclear magnetic resonance spectroscopy.

Starovoytov, Oleg N.↗
NASA NTRS2010

Algorithm for Stabilizing a POD-Based Dynamical System

This algorithm provides a new way to improve the accuracy and asymptotic behavior of a low-dimensional system based on the proper orthogonal decomposition (POD). Given a data set representing the evolution of a system of partial differential equations (PDEs), such as the Navier-Stokes equations for incompressible flow, one may obtain a low-dimensional model in the form of ordinary differential equations (ODEs) that should model the dynamics of the flow. Temporal sampling of the direct numerical simulation of the PDEs produces a spatial time series. The POD extracts the temporal and spatial eigenfunctions of this data set. Truncated to retain only the most energetic modes followed by Galerkin projection of these modes onto the PDEs obtains a dynamical system of ordinary differential equations for the time-dependent behavior of the flow. In practice, the steps leading to this system of ODEs entail numerically computing first-order derivatives of the mean data field and the eigenfunctions, and the computation of many inner products. This is far from a perfect process, and often results in the lack of long-term stability of the system and incorrect asymptotic behavior of the model. This algorithm describes a new stabilization method that utilizes the temporal eigenfunctions to derive correction terms for the coefficients of the dynamical system to significantly reduce these errors.

Kalb, Virginia L.↗
DOE OSTI2019

Simulated XUV photoelectron spectra of THz-pumped liquid water

Highly intense, sub-picosecond terahertz (THz) pulses can be used to induce ultrafast temperature jumps (T-jumps) in liquid water. A supercritical state of gas-like water with liquid density is established, and the accompanying structural changes are expected to give rise to time-dependent chemical shifts. We investigate the possibility of using extreme ultraviolet photoelectron spectroscopy as a probe for ultrafast dynamics induced by sub-picosecond THz pulses of varying intensities and frequencies. To this end, we use ab initio methods to calculate photoionization cross sections and photoelectron energies of (H 2 O) 20 clusters embedded in an aqueous environment represented by point charges. The cluster geometries are sampled from ab initio molecular dynamics simulations modeling the THz-water interactions. Here we find that the peaks in the valence photoelectron spectrum are shifted by up to 0.4 eV after the pump pulse and that they are broadened with respect to unheated water. The shifts can be connected to structural changes caused by the heating, but due to saturation effects they are not sensitive enough to serve as a thermometer for T-jumped water.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2001

The Interaction Between Dynamics and Chemistry of Ozone in the Set-up Phase of the Northern Hemisphere Polar Vortex

The morphology and evolution of the stratospheric ozone (O3) distribution at high latitudes in the Northern Hemisphere (NH) are examined for the late summer and fall seasons of 1999. This time period sets the O3 initial condition for the SOLVE/THESEO field mission performed during winter 1999-2000. In situ and satellite data are used along with a three-dimensional model of chemistry and transport (CTM) to determine the key processes that control the distribution of O3 in the lower-to-middle stratosphere. O3 in the vortex at the beginning of the winter season is found to be nearly constant from 500 to above 800 K with a value at 3 ppmv +/- approx. 10%. Values outside the vortex are up to a factor of 2 higher and increase significantly with potential temperature. The seasonal time series of data from POAM shows that relatively low O3 mixing ratios, which characterize the vortex in late fall, are already present at high latitudes at the end of summer before the vortex circulation sets up. Analysis of the CTM output shows that the minimum O3 and increase in variance in late summer are the result of: 1) stirring of polar concentric O3 gradients by nascent wave-driven transport, and 2) an acceleration of net photochemical loss with decreasing solar illumination. The segregation of low O3 mixing ratios into the vortex as the circulation strengthens through the fall suggests a possible feedback role between O3 chemistry and the vortex formation dynamics. Trajectory calculations from O3 sample points early in the fall, however, show only a weak correlation between initial O3 mixing ratio and potential vorticity later in the season consistent with order-of-magnitude calculations for the relative importance of O3 in the fall radiative balance at high latitudes. The possible connection between O3 chemistry and the dynamics of vortex formation does suggest that these feedbacks and sensitivities need to be better understood in order to make confident predictions of the recovery of NH O3.

Kawa, S. R.↗
DOE OSTI2024

Restoring the discontinuous heat equation source using sparse boundary data and dynamic sensors

Abstract This study focuses on addressing the inverse source problem associated with the parabolic equation. We rely on sparse boundary flux data as our measurements, which are acquired from a restricted section of the boundary. While it has been established that utilizing sparse boundary flux data can enable source recovery, the presence of a limited number of observation sensors poses a challenge for accurately tracing the inverse quantity of interest. To overcome this limitation, we introduce a sampling algorithm grounded in Langevin dynamics that incorporates dynamic sensors to capture the flux information. Furthermore, we propose and discuss two distinct dynamic sensor migration strategies. Remarkably, our findings demonstrate that even with only two observation sensors at our disposal, it remains feasible to successfully reconstruct the high-dimensional unknown parameters.

Mathematics↗
DOE OSTI2021

Hot-carrier dynamics in InAs/AlAsSb multiple-quantum wells

A type-II InAs/AlAs 0.16 Sb 0.84 multiple-quantum well sample is investigated for the photoexcited carrier dynamics as a function of excitation photon energy and lattice temperature. Time-resolved measurements are performed using a near-infrared pump pulse, with photon energies near to and above the band gap, probed with a terahertz probe pulse. The transient terahertz absorption is characterized by a multi-rise, multi-decay function that captures long-lived decay times and a metastable state for an excess-photon energy of >100 meV. For sufficient excess-photon energy, excitation of the metastable state is followed by a transition to the long-lived states. Excitation dependence of the long-lived states map onto a nearly-direct band gap (E g ) density of states with an Urbach tail below E g . As temperature increases, the long-lived decay times increase < E g , due to the increased phonon interaction of the unintentional defect states, and by phonon stabilization of the hot carriers > E g . Additionally, Auger (and/or trap-assisted Auger) scattering above the onset of the plateau may also contribute to longer hot-carrier lifetimes. Meanwhile, the initial decay component shows strong dependence on excitation energy and temperature, reflecting the complicated initial transfer of energy between valence-band and defect states, indicating methods to further prolong hot carriers for technological applications.

14 SOLAR ENERGY↗
NASA NTRS1982

Idealized dynamic grid computation of physical systems

The construction and utility of an idealized computational space for finite-difference computation of physical systems are considered. All computations are performed in tau space, which at any instant represents the dynamic grid of a subject physical system appropriately stretched into a uniform, orthogonal grid. A strain field model of physical system is described, including the sample computation of strain density fields. Dynamic grid generation using invariant-mapping is addressed, and the tau computational space is considered, including a grid dynamism constraint, a grid orthogonality constraint, and a grid smoothness constraint. The detailed tau computational space method is presented and illustrated with two sample problems.

Anyiwo, J. C.↗
NASA NTRS2020

Corrosion Behavior of Stainless Steel 304 and Nickel 625 Under Iodine Vapor at 300 °C

The chemical, structural, and microstructural behavior of stainless steel 304 (SS 304) and nickel 625 (Ni 625) were probed after exposure to iodine vapor laminar flow at 300 °C. This work was conducted in support of the development of in-space propulsion utilizing iodine as a propellant. The kinetics of corrosion was measured in a custom-built iodine-compatible thermogravimetric analyzer rig at 300 °C in which samples were exposed to an iodine laminar vapor flow of 1 mg/min (carried by 20 mL/min argon gas) for up to 31 days. Samples were characterized after the experiment by X-ray diffraction, electron microscopy, energy dispersive X-ray spectroscopy, and dynamic secondary ion mass spectrometry. All samples formed scales consisting mainly of metal oxyiodides showing different chemistry, microstructure, and crystalline phases. The paralinear rate law best describes the kinetics of oxidation of the samples. SS 304 exhibited slightly slower kinetics of oxidation (106±3·10(exp –5) mg/sq.cm/day) than Ni 625 (122±3·10(exp –5) mg/sq.cm/day) in the low-oxygen and low-water environment.

Chemistry and Materials↗
DOE OSTI2025

A Flat Analyzer Polycapillary Spectrometer for X-ray Absorption Spectroscopy of Dilute Transition Metals at X-ray-Free Electron Lasers

X-ray absorption spectroscopy (XAS) coupled with highly intense pulses from an X-ray-free electron laser (XFEL) can be used to track ultrafast chemical dynamics. Nonetheless, measurements for dilute samples (≤1 mM) have been exceptionally challenging, as scattering background signals dominate over the sample’s X-ray fluorescence. We show that femtosecond time-resolved XAS measurements of sub-millimolar transition metal solutions are now possible at the Linac Coherent Light Source (LCLS) using a high-throughput polycapillary XAS spectrometer, designed, developed, and commissioned at LCLS and the Stanford Synchrotron Radiation Lightsource (SSRL). The instrument integrates three polycapillary optics that collect and collimate X-ray fluorescence emitted from the interaction point with a high solid angle. X-ray collimated fluorescence is then selectively diffracted by coupled graphite analyzer crystals. As a result, the contribution of scattered photons is suppressed. Experiments at the Pt L 3 -edge on 0.1 mM aqueous K 2 PtCl 6 (delivered via a 100 μm liquid jet) were successfully performed in the laser pump X-ray probe configuration at the LCLS XCS and XPP instruments. We report the transient spectra of hexachloroplatinate within the first 10 ps after a 266 nm photoexcitation. We observed a short-lived reduced intermediate (≈2 ps). The polycapillary X-ray spectrometer at LCLS now enables the efficient study of the dynamics of ultradilute transition metals in solution. This capability opens the door to investigating plasmonic systems, photocatalysts, enzymes, and other scarce and dilute samples.

LCLS↗
DOE OSTI2024

Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations

Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO 2 ) capture and storage technologies, which often rely on the transformation of CO 2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-mechanics-based simulations have been carried out to characterize how carbonic acid (H 2 CO 3 ) and bicarbonate ($HCO^{-}_{3}$) form in aqueous solution, and how pH affects this process. Recently, Martirez and Carter utilized rare-event sampling density functional theory molecular dynamics simulations in combination with multi-level embedded correlated wavefunction theory, thus accounting for both solvent dynamics and electron correlation accurately, to elucidate the mechanism of H 2 CO 3 formation in neutral solution (J. Am. Chem. Soc., 145, 12561, 2023). Here, we perform a complementary simulation using the same method to map out the energetics of $HCO^{-}_{3}$ formation from dissolved CO 2 in basic solution. We find that, as in H 2 CO 3 formation, including water dynamics is important to obtain an accurate prediction of the energetics for the aforementioned reaction. Furthermore, only with MD did we identify the correct pathway for the reaction, in which water – not hydroxide – acts as the initial nucleophile and only at the transition state does it lose a proton.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Advanced manufacturing provides tailor-made solutions for crystallography with x-ray free-electron lasers

Serial crystallography at large facilities, such as x-ray free-electron lasers and synchrotrons, evolved as a powerful method for the high-resolution structural investigation of proteins that are critical for human health, thus advancing drug discovery and novel therapies. However, a critical barrier to successful serial crystallography experiments lies in the efficient handling of the protein microcrystals and solutions at microscales. Microfluidics are the obvious approach for any high-throughput, nano-to-microliter sample handling, that also requires design flexibility and rapid prototyping to deal with the variable shapes, sizes, and density of crystals. Here, we discuss recent advances in polymer 3D printing for microfluidics-based serial crystallography research and present a demonstration of emerging, large-scale, nano-3D printing approaches leading into the future of 3D sample environment and delivery device fabrication from liquid jet gas-dynamic virtual nozzles devices to fixed-target sample environment technology.

36 MATERIALS SCIENCE↗
NASA NTRS1991

High-pressure promoted combustion chamber

In the preferred embodiment of the promoted combusiton chamber disclosed herein, a thick-walled tubular body that is capable of withstanding extreme pressures is arranged with removable upper and lower end closures to provide access to the chamber for dependently supporting a test sample of a material being evaluated in the chamber. To facilitate the real-time analysis of a test sample, several pressure-tight viewing ports capable of withstanding the simulated environmental conditions are arranged in the walls of the tubular body for observing the test sample during the course of the test. A replaceable heat-resistant tubular member and replaceable flame-resistant internal liners are arranged to be fitted inside of the chamber for protecting the interior wall surfaces of the combustion chamber during the evaluation tests. Inlet and outlet ports are provided for admitting high-pressure gases into the chamber as needed for performing dynamic analyses of the test sample during the course of an evaluation test.

Rucker, Michelle A.↗
DOE OSTI2017

Imaging the Thickness of Passivation Layers for Crystalline Silicon with Micron‐Scale Spatial Resolution Using Spectral Photoluminescence

Thin films deposited on crystalline silicon surfaces are critical components of many silicon‐based devices, including high‐efficiency photovoltaic cells. Knowledge of their optical and electronic properties is important in designing and fabricating efficient solar cells, especially as the device complexity increases and includes micron‐scale features. Here, a camera‐based photoluminescence (PL) technique is developed to image the thickness of specific passivating films on silicon wafers. The technique is entirely contactless and nondestructive, requires minimal sample preparation, and provides a large dynamic range in terms of field of view, with micron‐scale spatial resolution possible. It retains the advantages of PL imaging, a mainstream technique for photovoltaic material and device characterization, and it has some extra capabilities similar to those of ellipsometry. This newly developed technique is demonstrated on hydrogenated amorphous silicon and silicon nitride films, two important passivation technologies for high‐efficiency silicon solar cells.

Nguyen, Hieu T.↗