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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A compartmentalized model of multiphase chemical kinetics

There are significant challenges in predicting multiphase chemical kinetics due to the complex coupling of reaction and mass transport across a phase boundary (i.e., interface). Here, we describe a framework for predicting multiphase kinetics that embeds the elementary kinetic steps of reaction, solvation, and diffusion into a coarse grain spatial description of two phases. The model is constructed to bridge the short-timescale interfacial dynamics observed in molecular simulations with the longer timescales observed in kinetic experiments. A simple set of governing differential equations is derived, which, when solved numerically or analytically, yield accurate predictions of multiphase kinetics in microdroplets. Although the equations are formulated for gas-liquid reactions, the underlying conceptual framework is general and can be applied to transformations in other two-phase systems (solid-liquid, liquid-liquid, etc.).

Chemical kinetics and dynamics↗
DOE OSTI2026

Global energy balance simulations of shattered pellet injection

The dynamics of shattered pellet injection (SPI) shutdowns are simulated using a time-dependent global energy balance model, based on a modification of the KPRAD framework. The new SPI particle source in the model calculates the ablation of individual pellet fragments that enter the plasma as a temporally resolved plume, thus capturing the effects of earlier fragments on the ablation of those that follow, which has a significant impact on the overall assimilation. Despite the reduced physics and the global averaging of all quantities, results from a large number of DIII-D, KSTAR, and JET experiments are well reproduced, including the plasma cooling timescales, particle assimilation, and current quench (CQ) rates. Cooling timescales and CQ rates are in good agreement for pellets containing as little as ∼1% neon, while particle assimilations are most accurate for neon fractions above ∼15% by number of atoms. Below this, the assimilation tends to be overestimated due to the lack of radial transport in the particle balance, which becomes important in the low-Z limit. Predictive simulations of mixed-composition dual-SPI shutdowns in ITER are compared against those with the 3D non-linear magnetohydrodynamic code JOREK and are found to reproduce overall trends observed in the higher-fidelity modeling across a range of injection scenarios. The general success of the model points to the critical role of energy balance in determining SPI particle assimilation and the subsequent disruption dynamics and highlights the value of these simulations for experimental interpretation and for optimizing the deployment of computationally expensive, higher-fidelity models.

energy balance model↗
DOE OSTI2026

Chaos as the cause of randomness in tearing mode onset times in DIII-D ITER baseline scenario plasmas

The first evidence of widespread chaotic plasma dynamics relevant to the onset of disruptive tearing modes is found in DIII-D tokamak discharges. This evidence is obtained by calculating positive maximal Lyapunov exponents from Mirnov signals using the Rosenstein algorithm, implying the chaotic growth and/or rotation of magnetohydrodynamic modes in DIII-D [Luxon, Nucl. Fusion 42, 614 (2002)] plasmas. Such chaotic dynamics offer an explanation for the random tearing mode onset times previously observed in ITER baseline scenario discharges. Further, the Lyapunov timescales associated with this chaos could inhibit reliable prediction of tearing mode onset beyond the angular momentum confinement timescale; this constraint should inform the design of plasma control systems on ITER.

Chaotic dynamics↗
DOE OSTI2015

Dynamical evidence for causality between galactic cosmic rays and interannual variation in global temperature

As early as 1959, it was hypothesized that an indirect link between solar activity and climate could be mediated by mechanisms controlling the flux of galactic cosmic rays (CR). Although the connection between CR and climate remains controversial, a significant body of laboratory evidence has emerged at the European Organization for Nuclear Research and elsewhere, demonstrating the theoretical mechanism of this link. In this article, we present an analysis based on convergent cross mapping, which uses observational time series data to directly examine the causal link between CR and year-to-year changes in global temperature. Despite a gross correlation, we find no measurable evidence of a causal effect linking CR to the overall 20th-century warming trend. Furthermore, on short interannual timescales, we find a significant, although modest, causal effect between CR and short-term, year-to-year variability in global temperature that is consistent with the presence of nonlinearities internal to the system. Thus, although CR do not contribute measurably to the 20th-century global warming trend, they do appear as a nontraditional forcing in the climate system on short interannual timescales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Tracking the insulator-to-metal phase transition in VO 2 with few-femtosecond extreme UV transient absorption spectroscopy

We present coulomb correlations can manifest in exotic properties in solids, but how these properties can be accessed and ultimately manipulated in real time is not well understood. The insulator-to-metal phase transition in vanadium dioxide (VO 2 ) is a canonical example of such correlations. Here, few-femtosecond extreme UV transient absorption spectroscopy (FXTAS) at the vanadium M 2,3 edge is used to track the insulator-to-metal phase transition in VO 2 . This technique allows observation of the bulk material in real time, follows the photoexcitation process in both the insulating and metallic phases, probes the subsequent relaxation in the metallic phase, and measures the phase-transition dynamics in the insulating phase. An understanding of the VO 2 absorption spectrum in the extreme UV is developed using atomic cluster model calculations, revealing V 3+ /d 2 character of the vanadium center. We find that the insulator-to-metal phase transition occurs on a timescale of 26 ± 6 fs and leaves the system in a long-lived excited state of the metallic phase, driven by a change in orbital occupation. Potential interpretations based on electronic screening effects and lattice dynamics are discussed. A Mott–Hubbard-type mechanism is favored, as the observed timescales and d 2 nature of the vanadium metal centers are inconsistent with a Peierls driving force. In conclusion, the findings provide a combined experimental and theoretical roadmap for using time-resolved extreme UV spectroscopy to investigate nonequilibrium dynamics in strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Atmospheric escape from the TRAPPIST-1 planets and implications for habitability

Here, the presence of an atmosphere over sufficiently long timescales is widely perceived as one of the most prominent criteria associated with planetary surface habitability. We address the crucial question of whether the seven Earth-sized planets transiting the recently discovered ultracool dwarf star TRAPPIST-1 are capable of retaining their atmospheres. To this effect, we carry out numerical simulations to characterize the stellar wind of TRAPPIST-1 and the atmospheric ion escape rates for all of the seven planets. We also estimate the escape rates analytically and demonstrate that they are in good agreement with the numerical results. We conclude that the outer planets of the TRAPPIST-1 system are capable of retaining their atmospheres over billion-year timescales. The consequences arising from our results are also explored in the context of abiogenesis, biodiversity, and searches for future exoplanets. In light of the many unknowns and assumptions involved, we recommend that these conclusions must be interpreted with due caution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Potential for western US seasonal snowpack prediction

Western US snowpack—snow that accumulates on the ground in the mountains—plays a critical role in regional hydroclimate and water supply, with 80% of snowmelt runoff being used for agriculture. While climate projections provide estimates of snowpack loss by the end of the century and weather forecasts provide predictions of weather conditions out to 2 weeks, less progress has been made for snow predictions at seasonal timescales (months to 2 years), crucial for regional agricultural decisions (e.g., plant choice and quantity). Seasonal predictions with climate models first took the form of El Niño predictions 3 decades ago, with hydroclimate predictions emerging more recently. While the field has been focused on single-season predictions (3 months or less), we are now poised to advance our predictions beyond this timeframe. Utilizing observations, climate indices, and a suite of global climate models, we demonstrate the feasibility of seasonal snowpack predictions and quantify the limits of predictive skill 8 months in advance. This physically based dynamic system outperforms observation-based statistical predictions made on July 1 for March snowpack everywhere except the southern Sierra Nevada, a region where prediction skill is nonexistent for every predictor presently tested. Additionally, in the absence of externally forced negative trends in snowpack, narrow maritime mountain ranges with high hydroclimate variability pose a challenge for seasonal prediction in our present system; natural snowpack variability may inherently be unpredictable at this timescale. This work highlights present prediction system successes and gives cause for optimism for developing seasonal predictions for societal needs.

Kapnick, Sarah B.↗
DOE OSTI2018

Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor

Protein–protein binding is key in cellular signaling processes. Molecular dynamics (MD) simulations of protein–protein binding, however, are challenging due to limited timescales. In particular, binding of the medically important G-protein-coupled receptors (GPCRs) with intracellular signaling proteins has not been simulated with MD to date. Here, we report a successful simulation of the binding of a G-protein mimetic nanobody to the M 2 muscarinic GPCR using the robust Gaussian accelerated MD (GaMD) method. Through long-timescale GaMD simulations over 4,500 ns, the nanobody was observed to bind the receptor intracellular G-protein-coupling site, with a minimum rmsd of 2.48 Å in the nanobody core domain compared with the X-ray structure. Binding of the nanobody allosterically closed the orthosteric ligand-binding pocket, being consistent with the recent experimental finding. In the absence of nanobody binding, the receptor orthosteric pocket sampled open and fully open conformations. The GaMD simulations revealed two low-energy intermediate states during nanobody binding to the M 2 receptor. The flexible receptor intracellular loops contribute remarkable electrostatic, polar, and hydrophobic residue interactions in recognition and binding of the nanobody. As a result, these simulations provided important insights into the mechanism of GPCR–nanobody binding and demonstrated the applicability of GaMD in modeling dynamic protein–protein interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Spectral dynamics of shift current in ferroelectric semiconductor SbSI

Photoexcitation in solids brings about transitions of electrons/holes between different electronic bands. If the solid lacks an inversion symmetry, these electronic transitions support spontaneous photocurrent due to the geometric phase of the constituting electronic bands: the Berry connection. This photocurrent, termed shift current, is expected to emerge on the timescale of primary photoexcitation process. We observe ultrafast evolution of the shift current in a prototypical ferroelectric semiconductor antimony sulfur iodide (SbSI) by detecting emitted terahertz electromagnetic waves. By sweeping the excitation photon energy across the bandgap, ultrafast electron dynamics as a source of terahertz emission abruptly changes its nature, reflecting a contribution of Berry connection on interband optical transition. The shift excitation carries a net charge flow and is followed by a swing over of the electron cloud on a subpicosecond timescale. Understanding these substantive characters of the shift current with the help of first-principles calculation will pave the way for its application to ultrafast sensors and solar cells.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Time-dependent heterogeneity leads to transient suppression of the COVID-19 epidemic, not herd immunity

Significance Epidemics generally spread through a succession of waves that reflect factors on multiple timescales. Here, we develop a general approach bridging across these timescales and demonstrate how to incorporate population heterogeneity into a wide class of epidemiological models. We demonstrate that a fragile state of transient collective immunity emerges during early, high-paced stages of the epidemic, leading to suppression of individual epidemic waves. However, this state is not an indication of lasting herd immunity: Subsequent waves may emerge due to stochastic changes in individual social activity. Parameters of transient collective immunity are estimated using empirical data from the COVID-19 epidemic in several US locations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Hidden domain boundary dynamics toward crystalline perfection

A central paradigm of nonequilibrium physics concerns the dynamics of heterogeneity and disorder, impacting processes ranging from the behavior of glasses to the emergent functionality of active matter. Understanding these complex mesoscopic systems requires probing the microscopic trajectories associated with irreversible processes, the role of fluctuations and entropy growth, and the timescales on which nonequilibrium responses are ultimately maintained. Approaches that illuminate these processes in model systems may enable a more general understanding of other heterogeneous nonequilibrium phenomena, and potentially define ultimate speed and energy cost limits for information processing technologies. Here, we apply ultrafast single-shot X-ray photon correlation spectroscopy to resolve the nonequilibrium, heterogeneous, and irreversible mesoscale dynamics during a light-induced phase transition in a (PbTiO 3 ) 16 /(SrTiO 3 ) 16 superlattice. Such ferroelectric superlattice systems are a useful platform to study phase transitions and topological dynamics due to their high degree of tunability. This provides an approach for capturing the nucleation of the light-induced phase, the formation of transient mesoscale defects at the boundaries of the nuclei, and the eventual annihilation of these defects, even in systems with complex polarization topologies. We identify a nonequilibrium correlation response spanning >10 orders of magnitude in timescales, with multistep behavior similar to the plateaus observed in supercooled liquids and glasses. We further show how the observed time-dependent long-time correlations can be understood in terms of stochastic and non-Markovian dynamics of domain walls, encoded in waiting-time distributions with power-law tails. This work defines possibilities for probing the nonequilibrium and correlated dynamics of disordered and heterogeneous media.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling prebiotic chemistries with quantum accuracy at classical costs

Molecular Dynamics (MD) simulations using classical force-fields are commonly employed in numerous scientific investigations. However, many natural processes involve bond breaking and quantum forces. This complexity is compounded by the presence of multiple competing length and timescales. For example, accurately modeling the thermodynamics and dynamics of a chemical reaction requires accounting for the concerted movements of numerous solvent molecules and ions with their own fast or slow timescales. While widely used static Density Functional Theory (DFT) calculations at 0 temperature can be beneficial for such investigations, they do not account for dynamics, and lack precision in describing the molecular environments. They particularly fail at correct, rigorous treatments of finite-temperature fluctuations, and thus generalization to experimentally relevant conditions. In PNAS Benayad et al develop a scalable, generalizable approach for designing Neural Network Potentials (NNPs) that can handle chemical reactivity in solvated systems with quantum accuracy at classical costs. Specifically, they study phosphoester bond formation and rupture, which is fundamentally relevant to the Phosphorus-Oxygen bond formation central to life, and especially for the RNA world hypothesis. The framework developed here has the potential to generalize to different chemical reactions of energy and biological relevance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A numerically exact description of ultrafast vibrational decoherence in vibration-coupled electron transfer

Broadband pump–probe spectroscopy has been widely used to measure vibrational decoherence associated with the reaction coordinate in photoinduced ultrafast vibration-coupled electron transfer (VCET) reactions. These experiments provide insight into the interplay of intramolecular coordinates along the reaction coordinate. However, a general theoretical foundation for analyzing, and even for explaining rigorously, these data is lacking. In this work, we study vibrational decoherence in a model VCET reaction using the nearly exact time-dependent density matrix renormalization group simulation method. We explore how analyzing the density matrix with quantum information measures can help elucidate the evolution of vibrational coherence in simulations of dynamics. We examine how vibrational coherence is affected by electron transfer on the timescale of approximately 100 femtoseconds. Our results suggest that electron transfer, in the nonadiabatic model, changes the vibrational equilibrium position abruptly—an example of a “quantum quench” event. This explains the concomitant vibrational decoherence. We find that abrupt vibrational decoherence can be mitigated by wavepacket motion occurring on the timescale of the electron transfer.

Science & Technology - Other Topics↗
DOE OSTI2011

PHOTOEVAPORATION AS A TRUNCATION MECHANISM FOR CIRCUMPLANETARY DISKS

We investigate the conditions under which the regular satellites of Jupiter and Saturn formed. The final stage of giant planet accretion is thought to occur slowly over a relatively long, 10 Myr, timescale. Gas accretion during this stage, through a completely or partially opened gap in the solar nebula, occurs slowly, allowing for the condensation of ices and incomplete differentiation seen in the regular satellites of the giant planets. Furthermore, the dichotomy seen in the Jovian and Saturnian systems may be explained as this infall wanes or is completely shutoff as a result of gaps opening or global depletion of gas in the solar nebula. We present one-dimensional simulations of circumplanetary disks that couple the viscous transport of material with the loss of mass at the disk outer edge by ultraviolet photoevaporation as well as the infall of material from the solar nebula. We find that the circumplanetary disks of these protoplanets are truncated as a result of photoevaporation at a range of values with the mean corresponding to Almost-Equal-To 0.16 Hill radii. These truncation radii are broadly consistent with the current locations of the regular satellite systems of Jupiter and Saturn. We also find that photoevaporation can successfully act as a clearing mechanism for circumplanetary nebulae on the potentially short timescales, 10{sup 2}-10{sup 4} yr, over which mass accretion from the solar nebula wanes as a result of a gap opening. Such a rapid clearing of the circum-Jovian disk may be required to explain the survival of the Galilean satellites.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

THE IMPLICATIONS OF M DWARF FLARES ON THE DETECTION AND CHARACTERIZATION OF EXOPLANETS AT INFRARED WAVELENGTHS

We present the results of an observational campaign which obtained high-cadence, high-precision, simultaneous optical and IR photometric observations of three M dwarf flare stars for 47 hr. The campaign was designed to characterize the behavior of energetic flare events, which routinely occur on M dwarfs, at IR wavelengths to millimagnitude precision, and quantify to what extent such events might influence current and future efforts to detect and characterize extrasolar planets surrounding these stars. We detected and characterized four highly energetic optical flares having U-band total energies of {approx}7.8 Multiplication-Sign 10{sup 30} to {approx}1.3 Multiplication-Sign 10{sup 32} erg, and found no corresponding response in the J, H, or Ks bandpasses at the precision of our data. For active dM3e stars, we find that a {approx}1.3 Multiplication-Sign 10{sup 32} erg U-band flare ({Delta}U{sub max} {approx} 1.5 mag) will induce <8.3 (J), <8.5 (H), and <11.7 (Ks) mmag of a response. A flare of this energy or greater should occur less than once per 18 hr. For active dM4.5e stars, we find that a {approx}5.1 Multiplication-Sign 10{sup 31} erg U-band flare ({Delta}U{sub max} {approx} 1.6 mag) will induce <7.8 (J), <8.8 (H), and <5.1 (Ks) mmag of a response. A flare of this energy or greater should occur less than once per 10 hr. No evidence of stellar variability not associated with discrete flare events was observed at the level of {approx}3.9 mmag over 1 hr timescales and at the level of {approx}5.6 mmag over 7.5 hr timescales. We therefore demonstrate that most M dwarf stellar activity and flares will not influence IR detection and characterization studies of M dwarf exoplanets above the level of {approx}5-11 mmag, depending on the filter and spectral type. We speculate that the most energetic megaflares on M dwarfs, which occur at rates of once per month, are likely to be easily detected in IR observations with sensitivity of tens of millimagnitudes. We also discuss how recent detections of line flux enhancements during M dwarf flares could influence IR transmission spectroscopic observations of M dwarf exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

KINKS AND DENTS IN PROTOPLANETARY DISKS: RAPID INFRARED VARIABILITY AS EVIDENCE FOR LARGE STRUCTURAL PERTURBATIONS

We report on synoptic observations at 3.6 and 4.5 {mu}m of young stellar objects in IC 348 with 38 epochs covering 40 days. We find that among the detected cluster members, 338 at [3.6] and 269 at both [3.6] and [4.5], many are variable on daily to weekly timescales with typical fluctuations of {approx}0.1 mag. The fraction of variables ranges from 20% for the diskless pre-main sequence stars to 60% for the stars still surrounded by infalling envelopes. We also find that stars in the exposed cluster core are less variable than the stars in the dense, slightly younger, southwestern ridge. This trend persists even after accounting for the underlying correlation with infrared spectral energy distribution type, suggesting that the change in variable fraction is not simply a reflection of the change in relative fraction of class I versus class II sources across the cloud, but instead reflects a change in variability with age. We also see a strong correlation between infrared variability and X-ray luminosity among the class II sources. The observed variability most likely reflects large changes in the structure of the inner wall located at the dust sublimation radius. We explore the possibility that these structural perturbations could be caused by a hot spot on the star heating dust above the sublimation temperature, causing it to evaporate rapidly, and increasing the inner radius for a portion of the disk. Under a number of simplifying assumptions we show that this model can reproduce the size and timescale of the 3.6 and 4.5 {mu}m fluctuations. Regardless of its source, the infrared variability indicates that the inner disk is not a slowly evolving entity, but instead is a bubbling, warped, dented mass of gas and dust whose global size and shape fluctuate in a matter of days.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

NON-EQUILIBRIUM IONIZATION IN THE BIFROST STELLAR ATMOSPHERE CODE

The chromosphere and transition region have for the last 20 years been known to be quite dynamic layers of the solar atmosphere, characterized by timescales shorter than the ionization equilibrium timescales of many of the ions dominating emission in these regions. Due to the fast changes in the properties of the atmosphere, long ionization and recombination times can lead these ions to being found far from their equilibrium temperatures. A number of the spectral lines that we observe can therefore not be expected a priori to reflect information about local quantities such as the density or temperature, and interpreting observations requires numerical modeling. Modeling the ionization balance is computationally expensive and has earlier only been done in one dimension. However, one-dimensional models can primarily be used to investigate the possible importance of a physical effect, but cannot verify or disprove the importance of that effect in the fully three-dimensional solar atmosphere. Here, using the atomic database package DIPER, we extend one-dimensional methods and implement a solver for the rate equations of the full three-dimensional problem, using the numerical code Bifrost. We present our implementation and report on a few test cases. We also report on studies of the important C IV and Fe XII ions in a semi-realistic two-dimensional solar atmosphere model, focusing on differences between statistical equilibrium and non-equilibrium ionization results.

79 ASTRONOMY AND ASTROPHYSICS↗