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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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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Characterization of immiscible fluid displacement processes with various capillary numbers and viscosity ratios in 3D natural sandstone

We characterize the influence of reservoir conditions upon multiphase flow, we calculated fluid displacements (drainage processes) in 3D pore spaces of Berea sandstone using two-phase lattice Boltzmann (LB) simulations. The results of simulations under various conditions were used to classify the resulting two-phase flow behavior into three typical fluid displacement patterns on the diagram of capillary number (Ca) and viscosity ratio of the two fluids (M). In addition, the saturation of the nonwetting phase was calculated and mapped on the Ca–M diagram. We then characterized dynamic pore-filling events (i.e., Haines jumps) from the pressure variation of the nonwetting phase, and linked this behavior to the occurrence of capillary fingering. The results revealed the onset of capillary fingering in 3D natural rock at a higher Ca than in 2D homogeneous granular models, with the crossover region between typical displacement patterns broader than in the homogeneous granular model. Furthermore, saturation of the nonwetting phase mapped on the Ca–M diagram significantly depends on the rock models. These important differences between two-phase flow in 3D natural rock and in 2D homogeneous models could be due to the heterogeneity of pore geometry in the natural rock and differences in pore connectivity. By quantifying two-phase fluid behavior in the target reservoir rock under various conditions (e.g., saturation mapping on the Ca–M diagram), our approach could provide useful information for investigating suitable reservoir conditions for geo-fluid management (e.g., high CO 2 saturation in CO 2 storage).

58 GEOSCIENCES↗
DOE OSTI2019

Thermally-Induced morphological evolution of spherical silica nanoparticles using in-operando X-ray scattering measurements

The assembly and morphology of pores determine thermodynamic, flow and reactive properties of confined fluids. Yet, there is a limited understanding of how pore architectures dynamically develop in engineered and natural materials. To develop a calibrated understanding of fluid properties in confinement, the synthesis of architected materials has been proposed. The design of geo-architected materials has to be informed by the dynamic evolution of the morphology in response to thermal or chemical events. Here, we probe thermally induced morphological evolution of spherical silica nanoparticles 220 ± 30 nm in diameter using in-operando Ultra-Small and Small Angle X-Ray Scattering measurements. The calcination experiments demonstrated that at temperatures up to 600 °C the pore radii remained in the range of 2.15 nm–2.35 nm and the particle diameters in the range of 220 ± 30 nm. Sintering these calcined silica nanoparticles to temperatures up to 1050 °C reduced the pore size from 2.2 ± 0.1 nm to ~1.8–0.2 nm. These changes corresponded to the formation of siloxane (Si-O-Si) bridges resulting from dehydroxylation. The characteristic pore radius of sintered particles was also confirmed by N 2 adsorption measurements. These studies represent the use of non-invasive dynamic characterization methods such as X-ray scattering to elucidate thermally induced morphological evolution in architected siliceous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Synergistic effects of H3 and H4 nucleosome tails on structure and dynamics of a lesion-containing DNA: Binding of a displaced lesion partner base to the H3 tail for GG-NER recognition

How DNA lesions in nucleosomes are recognized for global genome nucleotide excision repair (GG-NER) remains poorly understood, and the roles that histone tails may play remains to be established. Histone H3 and H4 N-terminal tails are of particular interest as their acetylation states are important in regulating nucleosomal functions in transcription, replication and repair. In particular the H3 tail has been the focus of recent attention as a site for the interaction with XPC, the GG-NER lesion recognition factor. Here we have investigated how the structure and dynamics of the DNA lesion cis-B[a]P-dG, derived from the environmental carcinogen benzo[a]pyrene (B[a]P), is impacted by the presence of flanking H3 and H4 tails. This lesion is well-repaired by GG-NER, and adopts a base-displaced/intercalated conformation in which the lesion partner C is displaced into the major groove. We used molecular dynamics simulations to obtain structural and dynamic characterizations for this lesion positioned in nucleosomal DNA so that it is bracketed by the H3 and H4 tails. The H4 tail was studied in unacetylated and acetylated states, while the H3 tail was unacetylated, its state when it binds XPC (Kakumu, Nakanishi et al., 2017). Our results reveal that upon acetylation, the H4 tail is released from the DNA surface; the H3 tail then forms a pocket that induces flipping and capture of the displaced lesion partner base C. This reveals synergistic effects of the behavior of the two tails. We hypothesize that the dual capability of the H3 tail to sense the displaced lesion partner base and to bind XPC could foster recognition of this lesion by XPC for initiation of GG-NER in nucleosomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Domain-aware Control-oriented Neural Models for Autonomous Underwater Vehicles

Conventional physics-based modeling is a time-consuming bottleneck in control design for complex nonlinear systems like autonomous underwater vehicles (AUVs). In contrast, purely data-driven models, require a large number of observations and lack operational guarantees for safety-critical systems. Data-driven models leveraging available partially characterized dynamics have potential to provide reliable systems models in a typical data-limited scenario for high value complex systems, thereby avoiding months of expensive expert modeling time. In this work we explore this middle-ground between expert-modeled and pure data-driven modeling. We present control-oriented parametric models with varying levels of domain-awareness that exploit known system structure and prior physics knowledge to create constrained deep neural dynamical system models. We employ universal differential equations to construct data-driven blackbox and graybox representations of the AUV dynamics. In addition, we explore a hybrid formulation that explicitly models the residual error related to imperfect graybox models. We compare the prediction performance of the learned models for different distributions of initial conditions and control inputs to assess their suitability for control.

Shaw Cortez, Wenceslao E.↗
DOE OSTI2021

Inference of Rock Flow and Mechanical Properties from Injection-Induced Microseismic Events During Geologic CO 2 Storage

Monitoring microseismic activities during CO 2 injection into geologic formations is important for ensuring the safety of the storage operations. The resulting data provide insight into the response of the storage formation to CO 2 injection and can be used to infer the underlying rock flow and mechanical properties. In this paper, assimilation of microseismic data is performed for dynamic characterization of the storage formation by using a stochastic simulation model to forecast the microseismic response of a geologic formation during CO 2 injection. Two modeling approaches are adopted to predict the space-time distribution of the injection-induced microseismicity. The first model is based on pore pressure relaxation assumption, while the second model uses coupled flow and geomechanics simulation to establish the complex physical relation between the storage formation properties and the corresponding microseismic responses during CO 2 injection. The stochastic predictive models in each case are used in ensemble data assimilation frameworks to estimate rock properties from the observed microseismic data. Two data assimilation methods are considered: (i) a new ensemble-based stochastic point process filter (EnPPF) that can directly integrate discrete microseismic events, and (ii) a variant of ensemble smoother, known as the ensemble smoother with multiple data assimilation (ES-MDA), which requires continuous representation of microseismic events for assimilation. The two methods are successfully applied to a geologically realistic model of the Farnsworth Field in Texas, with complex geologic flow units and interacting fault systems.

42 ENGINEERING↗
DOE OSTI2022

Modeling multiple scattering transient of an ultrashort laser pulse by spherical particles

The multiple scattering of an ultrashort laser pulse by a turbid dispersive medium (namely a cloud of bubbles in water) is investigated by means of Monte Carlo simulations. The theory of Gouesbet and Gréhan (2000) is used to derive an energetic model of the scattering transient. It is shown that the spreading and extinction of the pulse can be decoupled from the transient of scattering, which allows to describe each phenomenon individually. The transient of scattering is modeled with the Lorenz-Mie Theory and thus is also valid for a relative refractive index lower than one, contrary to the Debye series expansion which does not converge close to the critical angle. This is made possible after the introduction of a new physical object, the Scattering Impulse Response Function (SIRF) which allows to detect the different modes of scattering transient, in time and direction. Here the present approach is more generic, as it enables to simulate clouds of air bubbles in water, which was not possible previously. Two different approaches are proposed within the Monte Carlo framework. The first is a pure Monte Carlo approach where the delay due to the scattering is randomly drawn at each event, while the second is based on the transport of the whole scattering signal. They are both embedded in the Monte Carlo code Scatter3D. Both models produce equivalent trends and are validated against published numerical results. They are then applied to the multiple scattering of ultra short pulse by a cloud of bubble in water in the forward direction. The pulse spread due to the propagation in water is computed for a wide range of traveled distances and pulse durations, and the optimal pulse duration is given to minimize the pulse spread at a given distance. The main result is that the scattered photons exit the turbid medium earlier than the ballistic photons and produce a double peak related to the refraction in the bubble. This demonstrates the possibility to develop new diagnostics to characterize dynamic bubbly flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Rate dependence of swelling in lithium-ion cells

Swelling of a commercial 5 Ah lithium-ion cell with a nickel/manganese/cobalt-oxide cathode is investigated as a function of the charge state and the charge/discharge rate. In combination with sensitive displacement measurements, knowledge of the electrode configuration within this prismatic cell's interior allows macroscopic deformations of the casing to be correlated to electrochemical and mechanical transformations in individual anode/separator/cathode layers. Thermal expansion and interior charge state are both found to cause significant swelling. At low rates, where thermal expansion is negligible, the electrode sandwich dilates by as much as 1.5% as the charge state swings from 0% to 100% because of lithium-ion intercalation. At high rates a comparably large residual swelling was observed at the end of discharge. Thermal expansion caused by joule heating at high discharge rate results in battery swelling. The changes in displacement with respect to capacity at low rate correlate well with the potential changes known to accompany phase transitions in the electrode materials. Although the potential response changes minimally with the C-rate, the extent of swelling varies significantly, suggesting that measurements of swelling may provide a sensitive gauge for characterizing dynamic operating states. (C) 2014 Elsevier B.V. All rights reserved.

Oh, KY↗
DOE OSTI2021

Photothermal behaviour of titanium nitride nanoparticles evaluated by transient X-ray diffraction

The photothermal properties of metal nitrides have recently received significant attention owing to diverse applications in solar energy conversion, photothermal therapies, photoreactions, and thermochromic windows. Here, the photothermal response of titanium nitride nanoparticles is examined using transient X-ray diffraction, in which optical excitation is synchronized with X-ray pulses to characterize dynamic changes in the TiN lattice. Photoinduced diffraction data is quantitatively analyzed to determine increases in the TiN lattice spacing, which are furthermore calibrated against static, temperature-dependent diffraction patterns of the same samples. Measurements of 20 nm and 50 nm diameter TiN nanoparticles reveal transient lattice heating from room temperature up to similar to 175 degrees C for the highest pump fluences investigated here. Increasing excitation intensity drives sublinear increases in lattice temperature, due to increased heat capacity at the higher effective temperatures achieved at higher powers. Temporal dynamics show that higher excitation intensity drives not only higher lattice temperatures, but also unexpectedly slower cooling of the TiN nanoparticles, which is attributed to heating of the solvent proximal to the nanoparticle surface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2012

Quartz crystal microbalance based on passive frequency to voltage converter

In dynamics of evaporation or drying of microdrops from a solid surface, a faster and precise quartz crystal microbalance (QCM) is needed. The fast QCM based on frequency to voltage converter is an attractive and powerful tool in the investigation of the dynamic regime of evaporation to translate the frequency shift in terms of a continuous voltage change. The frequency shift monitoring in fast QCM applications is a real challenge for electronic processing interface. Originally developed as a frequency shift processing interface, this novel passive frequency to voltage converter can produce faster, stable, and accurate results in regard to the QCM sensor behavior. In this article, the concept and circuit of passive frequency to voltage converter will be explained followed by static and dynamic characterization. Experimental results of microdrops evaporation will be given.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

SVD-aided pseudo principal-component analysis: A new method to speed up and improve determination of the optimum kinetic model from time-resolved data

Determination of the optimum kinetic model is an essential prerequisite for characterizing dynamics and mechanism of a reaction. Here, we propose a simple method, termed as singular value decomposition-aided pseudo principal-component analysis (SAPPA), to facilitate determination of the optimum kinetic model from time-resolved data by bypassing any need to examine candidate kinetic models. We demonstrate the wide applicability of SAPPA by examining three different sets of experimental time-resolved data and show that SAPPA can efficiently determine the optimum kinetic model. In addition, the results of SAPPA for both time-resolved X-ray solution scattering (TRXSS) and transient absorption (TA) data of the same protein reveal that global structural changes of protein, which is probed by TRXSS, may occur more slowly than local structural changes around the chromophore, which is probed by TA spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

FLARES PRODUCING WELL-ORGANIZED POST-FLARE ARCADES (SLINKIES) HAVE EARLY PRECURSORS

Exploding loop systems producing X-ray flares often, but not always, bifurcate into a long-living, well-organized system of multi-threaded loop arcades resembling solenoidal slinkies. The physical conditions that cause or prevent this process are not known. To address this problem, we examined most of the major (X-class) flares that occurred during the last decade and found that the flares that bifurcate into long-living slinky arcades have different signatures than those that do not 'produce' such structures. The most striking difference is that, in all cases of slinky formation, GOES high energy proton flux becomes significantly enhanced 10-24 hr before the flare occurs. No such effect was found prior to the 'non-slinky' flares. This fact may be associated with the difference between energy production by a given active region and the amount of energy required to bring the entire system into the form of well-organized, self-similar loop arcades. As an example illustrating the process of post-flare slinky formation, we present observations taken with the Hinode satellite, in several wavelengths, showing a time sequence of pre-flare and flare activity, followed by the formation of dynamically stable, well-organized structures. One of the important features revealed is that post-flare coronal slinky formation is preceded by scale invariant structure formation in the underlying chromosphere/transition region. We suggest that the observed regularities can be understood within the framework of self-organized critical dynamics characterized by scale invariant structure formation with critical parameters largely determined by energy saturation level. The observed regularities per se may serve as a long-term precursor of strong flares and may help to study predictability of system behavior.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Coherence-Induced Deep Thermalization Transition in Random Permutation Quantum Dynamics

We report a phase transition in the projected ensemble—the collection of postmeasurement wave functions of a local subsystem obtained by measuring its complement. The transition emerges in systems undergoing random permutation dynamics, a type of quantum time evolution wherein computational basis states are shuffled without creating superpositions. It separates a phase exhibiting deep thermalization, where the projected ensemble is distributed over Hilbert space in a maximally entropic fashion (Haar random), from a phase where it is minimally entropic (“classical bit-string ensemble”). Crucially, this deep thermalization transition is invisible to the subsystem’s density matrix, which always exhibits thermalization to infinite temperature across the phase diagram. Through a combination of analytical arguments and numerical simulations, we show that the transition is tuned by the total amount of injected by the input state and the measurement basis, and is exhibited robustly across different microscopic models. Our findings represent a novel form of ergodicity-breaking universality in quantum many-body dynamics, characterized not by a failure of regular thermalization, but rather by a failure of deep thermalization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Doping evolution of spin fluctuations and their peculiar suppression at low temperatures in Ca ( Fe 1 – x Co x ) 2 As 2

Results of inelastic neutron scattering measurements are reported for two annealed compositions of Ca(Fe 1–x Co x ) 2 As 2 , x = 0.026 and 0.030, which possess stripe-type antiferromagnetically ordered and superconducting ground states, respectively. In the AFM ground state, well-defined and gapped spin waves are observed for x = 0.026, similar to the parent CaFe 2 As 2 compound. We conclude that the well-defined spin waves are likely to be present for all x corresponding to the AFM state. This behavior is in contrast to the smooth evolution to overdamped spin dynamics observed in Ba(Fe 1–x Co x ) 2 As 2 , wherein the crossover corresponds to microscopically coexisting AFM order and SC at low temperature. The smooth evolution is likely absent in Ca(Fe 1–x Co x ) 2 As 2 due to the mutual exclusion of AFM ordered and SC states. Overdamped spin dynamics characterize paramagnetism of the x = 0.030 sample and high-temperature x = 0.026 sample. A sizable loss of magnetic intensity is observed over a wide energy range upon cooling the x = 0.030 sample, at temperatures just above and within the superconducting phase. This phenomenon is unique amongst the iron-based superconductors and is consistent with a temperature-dependent reduction in the fluctuating moment. In conclusion, one possible scenario ascribes this loss of moment to a sensitivity to the c-axis lattice parameter in proximity to the nonmagnetic collapsed tetragonal phase and another scenario ascribes the loss to a formation of a pseudogap.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Estimates of Ta strength at ultrahigh pressures and strain rates using thin-film graded-density impactors

In this paper, we present results from an experimental technique used to estimate the strength of Ta at extreme pressures (150 GPa) and strain rates (10 7 s -1 ). A graded-density impactor (GDI) was fabricated using sputter deposition to produce an approximately 40-μm-thick film containing alternating layers of Al and Cu. The thicknesses of the respective layers are adjusted to give an effective density gradient through the film. The GDIs were launched with a 2-stage light gas gun, and shock-ramp-release velocity profiles were measured over timescales of ~10 ns. Results are presented for the direct impact of the film onto LiF windows, which allows for a dynamic characterization of the GDI, as well as from impact onto thin (~40μm) sputtered Ta samples backed by a LiF window. The measurements were coupled with mesoscale numerical simulations to infer the strength of Ta, and the results agree well with other high-pressure platforms, particularly when strain-rate, microstructural, and thermodynamic-path differences are considered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Entanglement-Controlled Subdiffusion of Nanoparticles within Concentrated Polymer Solutions

We describe x-ray photon correlation spectroscopy (XPCS) experiments tracking the motion of gold nanoparticles within solutions of high-molecular-weight polystyrene. Over displacements from nanometers to tens of nanometers, the particles undergo subdiffusive motion that is dictated by the temporal evolution of the entangled polymer mesh in the immediate vicinity of the particles. The results thus provide a novel microscopic dynamical characterization of this key structural property of polymers and more broadly demonstrate the capability of XPCS-based microrheology to interrogate heterogeneous mechanical environments in nanostructured soft materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

4 He+n+n continuum within an ab initio framework

In this study, the low-lying continuum spectrum of the 6 He nucleus is investigated for the first time within an ab initio framework that encompasses the 4 He+n+n three-cluster dynamics characterizing its lowest decay channel. This is achieved through an extension of the no-core shell model combined with the resonating-group method, in which energy-independent nonlocal interactions among three nuclear fragments can be calculated microscopically, starting from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonics method on a Lagrange mesh. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known J π = 2 + resonance as well as a result consistent with a new low-lying second 2 + resonance recently observed at GANIL at ~2.6 MeV above the He6 ground state. We also find resonances in the 2 – , 1 + , and 0 – channels, while no low-lying resonances are present in the 0 + and 1 – channels.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Switching Characteristics of a 1.2 kV, 50 mΩ SiC Monolithic Bidirectional Field Effect Transistor (BiDFET) with Integrated JBS Diodes

—The switching performance of large area (1cm x 1cm) monolithic 1.2 kV 50 mΩ 4H-SiC bidirectional field effect transistor (BiDFET) with integrated JBS diodes is reported for the first time. The devices were fabricated in a 6-inch commercial foundry and then packaged in a custom-designed four-terminal module. The switching performance of the BiDFET has been observed to be 1.4x better than that of its internal JBSFETs. Dynamic characterization was performed at 800 V with different gate resistances, current levels and case temperatures. An increase in switching losses was observed for the BiDFET with increasing gate resistance and current level as observed for SiC power MOSFETs. The BiDFET showed a 9% reduction in total switching loss from 25 °C to 150 °C with a current of 10 A.

Silicon Carbide, Monolithic, Bidirectional, FourQu↗
DOE OSTI2020

Investigation of Dynamic Temperature-Sensitive Electrical Parameters for Medium-Voltage Low-Current Silicon Carbide and Silicon Devices

This paper presents five dynamic temperature-sensitive electrical parameters (TSEPs) for the medium-voltage silicon carbide (SiC) and silicon (Si) devices. The theoretical temperature dependence of these parameters is analyzed. A test platform that enables to implement the temperature relevant dynamic characterization is developed. The tested TSEPs are summarized in terms of their relationship with junction temperature, drain/collector current, DC voltage, and external gate resistance. The comparison between the 3 kV 12 A Si IGBT and 3.3 kV 5 A SiC MOSFET with the identical TO-263 package is conducted. The results verify that the turn-off drain-source voltage switching rate achieves better thermal sensitivity for medium-voltage low-current SiC MOSFETs compared with Si IGBTs. Both the turn-on and turn-off delay time exhibit better thermal linearity for the two devices. The turn-off delay time further achieves five times better thermal sensitivity than the turn-on delay time for investigated medium-voltage SiC MOSFETs.

Ni, Ze↗