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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A new multi-dimensional general relativistic neutrino hydrodynamics code for core-collapse supernovae. IV. The neutrino signal

Considering six general relativistic, two-dimensional (2D) supernova (SN) explosion models of progenitor stars between 8.1 and 27 M {sub ☉}, we systematically analyze the properties of the neutrino emission from core collapse and bounce to the post-explosion phase. The models were computed with the VERTEX-COCONUT code, using three-flavor, energy-dependent neutrino transport in the ray-by-ray-plus approximation. Our results confirm the close similarity of the mean energies, (E), of ν-bar {sub e} and heavy-lepton neutrinos and even their crossing during the accretion phase for stars with M ≳ 10 M {sub ☉} as observed in previous 1D and 2D simulations with state-of-the-art neutrino transport. We establish a roughly linear scaling of 〈E{sub ν-bar{sub e}}〉 with the proto-neutron star (PNS) mass, which holds in time as well as for different progenitors. Convection inside the PNS affects the neutrino emission on the 10%-20% level, and accretion continuing beyond the onset of the explosion prevents the abrupt drop of the neutrino luminosities seen in artificially exploded 1D models. We demonstrate that a wavelet-based time-frequency analysis of SN neutrino signals in IceCube will offer sensitive diagnostics for the SN core dynamics up to at least ∼10 kpc distance. Strong, narrow-band signal modulations indicate quasi-periodic shock sloshing motions due to the standing accretion shock instability (SASI), and the frequency evolution of such 'SASI neutrino chirps' reveals shock expansion or contraction. The onset of the explosion is accompanied by a shift of the modulation frequency below 40-50 Hz, and post-explosion, episodic accretion downflows will be signaled by activity intervals stretching over an extended frequency range in the wavelet spectrogram.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

EVIDENCE FOR EVAPORATION-INCOMPLETE CONDENSATION CYCLES IN WARM SOLAR CORONAL LOOPS

Quasi-constant heating at the footpoints of loops leads to evaporation and condensation cycles of the plasma: thermal non-equilibrium (TNE). This phenomenon is believed to play a role in the formation of prominences and coronal rain. However, it is often discounted as being involved in the heating of warm loops because the models do not reproduce observations. Recent simulations have shown that these inconsistencies with observations may be due to oversimplifications of the geometries of the models. In addition, our recent observations reveal that long-period intensity pulsations (several hours) are common in solar coronal loops. These periods are consistent with those expected from TNE. The aim of this paper is to derive characteristic physical properties of the plasma for some of these events to test the potential role of TNE in loop heating. We analyzed three events in detail using the six EUV coronal channels of the Solar Dynamics Observatory/Atmospheric Imaging Assembly. We performed both a differential emission measure (DEM) and a time-lag analysis, including a new method to isolate the relevant signal from the foreground and background emission. For the three events, the DEM undergoes long-period pulsations, which is a signature of periodic heating even though the loops are captured in their cooling phase, as is the bulk of the active regions. We link long-period intensity pulsations to new signatures of loop heating with strong evidence for evaporation and condensation cycles. We thus simultaneously witness widespread cooling and TNE. Finally, we discuss the implications of our new observations for both static and impulsive heating models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Rapid freezing of water under dynamic compression

Understanding the behavior of materials at extreme pressures is a central issue in fields like aerodynamics, astronomy, and geology, as well as for advancing technological grand challenges such as inertial confinement fusion. Dynamic compression experiments to probe high-pressure states often encounter rapid phase transitions that may cause the materials to behave in unexpected ways, and understanding the kinetics of these phase transitions remains an area of great interest. We examine experimental and theoretical/computational efforts to study the freezing kinetics of water to a high-pressure solid phase known as ice VII. We first present a detailed analysis of dynamic compression experiments in which water has been observed to freeze on sub-microsecond time scales to ice VII. This is followed by a discussion of the limitations of currently available molecular and continuum simulation methods in modeling these experiments. We then describe how our phase transition kinetics models, which are based on classical nucleation theory, provide a more physics-based framework that overcomes some of these limitations. We give suggestions on future experimental and modeling work on the liquid–ice VII transition, including an outline of the development of a predictive multiscale model in which molecular and continuum simulations are intimately coupled.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Symmetry instability induced by topological phase transitions

The symmetry-topology interplay dictates how to define order parameters and classify material ordered phases. However, current understanding of this interplay has been predominately approached from a one-sided perspective, with topological states being classified within the constraints imposed by specific fixed symmetries. Here, in this study, we complete this full circle by demonstrating spontaneous symmetry breaking that results from a periodic alteration of topological phases induced by light in a centrosymmetric Dirac material ZrTe 5 . The distinguishing feature is the observation of robust correlation and striking anomalies in the fluence and temperature dependence of key transport parameters. First, both shift current 𝐽 𝑠 and displacement current 𝐽 𝑑 , arising from interband transition and infrared phonon driving, respectively, along with charge carrier pumping, exhibit similar behaviors. Second, they all peak at similar low pump fluence, followed by a subsequent reduction as the fluence further increases. This behavior cannot be explained by conventional energetically allowed, direct excitations. Third, all the three observables exhibit anomalies when they approach the topological phase transition temperature. These results highlight the unique low-energy pumping behaviors in ZrTe 5 , characterized by reversible fluence dependence and a “hinge-like” interaction that connects various electronic and lattice observables, including phonons, charge carriers, and currents. Our findings, supported by model analysis, provide key insights into the fragility of crystalline (inversion) and time-reversal symmetries during the dynamics of topological phase transitions. This fragility drives spontaneous symmetry breaking, evidenced by the synchronized emergence of off-resonant infrared phonons and broken-symmetry photocurrents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Efficient perturbation-tracking method for directly probing the spectral phonon properties from molecular dynamics simulations

Existing methods for directly extracting the spectral phonon properties from molecular dynamics (MD) simulations, like the normal mode analysis (NMA) and spectral energy density analysis, all require a very long simulation time to produce reliable results with good convergence. So far, these methods are mainly applied in studies using small systems and with empirical potentials, as the heavy computational load has greatly hindered their further applications. Here we propose a perturbation-tracking (PT) method for directly probing the mode-wise phonon anharmonic frequencies and lifetimes. We show that results obtained from our method are in excellent agreement with those from the conventional NMA approach, using Si as the model material system. Comparing with the NMA approach, the PT method offers a greater accuracy and significant improvement of efficiency. It takes an average of two orders of magnitude and up to three orders of magnitude less simulation time to obtain the same lifetime result of a phonon mode with intermediate to high accuracy. Meanwhile, our method preserves all the dynamics of probed phonon mode from a particular state, which means it is capable of studying the transient thermal transport processes in a nonequilibrium system. Besides the exceptional efficiency, our method also comes with freedom to choose to probe only those modes of interest. This makes it ideal for use with large systems and in computationally demanding applications, such as ab initio MD simulations. Moreover, the PT method we propose here is very straightforward and easy to implement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Imaging, understanding, and control of nanoscale materials transformations

The development of liquid cells for transmission electron microscopy has enabled breakthroughs in our ability to follow nanoscale structural, morphological, or chemical changes during materials growth and applications. Time-resolved high-resolution imaging and chemical analysis through liquids opened the opportunity to capture nanoscale dynamic processes of materials, including reaction intermediates and the transformation pathways. In this article, a series of work is highlighted with topics ranging from liquid cell developments to in situ studies of nanocrystal growth and transformations, dendrite formation, and suppression of lithium dendrites through in situ characterization of the solid–electrolyte interphase chemistry. The understanding garnered is expected to accelerate the discovery of novel materials for applications in energy storage, catalysis, sensors, and other functional devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Predicting initial trans-membrane pressure across cycles in the ultrafiltration process using random forest

With growing freshwater scarcity, direct potable reuse (DPR) systems that reclaim wastewater for drinking are becoming increasingly important for sustainable water supply. Reliable operation requires minimizing downtime in ultrafiltration (UF) units, where membrane fouling leads to elevated trans-membrane pressure (TMP). This study develops data-driven regression models based on random forest (RF) and autoregressive (AR) approaches to forecast the initial TMP at the start of each UF filtration cycle in a pilot-scale DPR system. The RF model consistently outperforms baseline methods, including historical mean, last observation carried forward, and AR models, across multiple forecast horizons, achieving the lowest root mean square error. To evaluate how different classes of process variables contribute to TMP dynamics over time, we examine the feature importance of independent input variables across multiple forecast horizons. This analysis provides insight into the temporal relevance of operational and sensor-derived features, guiding control and monitoring strategies. Additionally, the impact of hyperparameter tuning on TMP prediction performance is assessed for both direct and recursive RF modelling approaches. The proposed RF framework establishes a robust foundation for predictive monitoring and real-time optimization of UF operations, supporting sustainable and reliable water reuse.

direct potable reuse↗
DOE OSTI2016

FORBIDDEN IRON LINES AND DUST DESTRUCTION IN SUPERNOVA REMNANT SHOCKS: THE CASE OF N49 IN THE LARGE MAGELLANIC CLOUD

We present the results of a complete integral-field survey of the bright supernova remnant (SNR) N49 in the Large Magellanic Cloud, obtained with the WiFeS instrument mounted on the ANU 2.3 m telescope at Siding Spring Observatory. From theoretical shock modeling with the new MAPPINGS 5.1 code, we have, for the first time, subjected the optical Fe emission line spectrum of an SNR to a detailed abundance and dynamical analysis covering eight separate stages of ionization. This allows us to derive the dust depletion factors as a function of ionization stage. We have shown that there is substantial (30%–90%) destruction of Fe-bearing dust grains in these fast shocks (v{sub s} ∼ 250 km s{sup −1}), and we have confirmed that the dominant dust destruction occurs through the non-thermal sputtering and grain–grain collision mechanisms developed in a number of theoretical works.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Dynamics of Symmetry-Breaking Stacking Boundaries in Bilayer MoS 2

Crystal symmetry of two-dimensional (2D) materials plays an important role in their electronic and optical properties. Engineering symmetry in 2D materials has recently emerged as a promising way to achieve novel properties and functions. The noncentrosymmetric structure of monolayer transition metal dichalcogenides (TMDCs), such as molybdenum disulfide (MoS 2 ), has allowed for valley control via circularly polarized optical excitation. In bilayer TMDCs, inversion symmetry can be controlled by varying the stacking sequence, thus providing a pathway to engineer valley selectivity. Here, we report the in situ integration of AA' and AB stacked bilayer MoS 2 with different inversion symmetries by creating atomically sharp stacking boundaries between the differently stacked domains, via thermal stimulation and electron irradiation, inside an atomic-resolution scanning transmission electron microscopy. The setup enables us to track the formation and atomic motion of the stacking boundaries in real time and with ultrahigh resolution which enables in-depth analysis on the atomic structure at the boundaries. In conjunction with density functional theory calculations, we establish the dynamics of the boundary nucleation and expansion and further identify metallic boundary states. Our approach provides a means to synthesize domain boundaries with intriguing transport properties and opens up a new avenue for controlling valleytronics in nanoscale domains via real-time patterning of domains with different symmetry properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Time Step Considerations when Simulating Dynamic Behavior of High Performance Homes

Building energy simulations, especially those concerning pre-cooling strategies and cooling/heating peak demand management, require careful analysis and detailed understanding of building characteristics. Accurate modeling of the building thermal response and material properties for thermally massive walls or advanced materials like phase change materials (PCMs) are critically important.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Nonequilibrium electron and lattice dynamics of strongly correlated Bi 2 Sr 2 CaCu 2 O 8+δ single crystals

Here, the interplay between the electronic and lattice degrees of freedom in nonequilibrium states of strongly correlated systems has been debated for decades. Although progress has been made in establishing a hierarchy of electronic interactions with the use of time-resolved techniques, the role of the phonons often remains in dispute, a situation highlighting the need for tools that directly probe the lattice. We present the first combined megaelectron volt ultrafast electron diffraction and time- and angle-resolved photoemission spectroscopy study of optimally doped Bi 2 Sr 2 CaCu 2 O 8+δ . Quantitative analysis of the lattice and electron subsystems’ dynamics provides a unified picture of nonequilibrium electron-phonon interactions in the cuprates beyond the N-temperature model. The work provides new insights on the specific phonon branches involved in the nonequilibrium heat dissipation from the high-energy Cu–O bond stretching “hot” phonons to the lowest-energy acoustic phonons with correlated atomic motion along the <110> crystal directions and their characteristic time scales. It reveals a highly nonthermal phonon population during the first several picoseconds after the photoexcitation. The approach, taking advantage of the distinct nature of electrons and photons as probes, is applicable for studying energy relaxation in other strongly correlated electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Operando synchrotron X-ray analysis of melt pool dynamics in an Al-Sn immiscible alloy

The melt flow in an Al-50vol.% Sn immiscible alloy, produced by single-track laser melting of Al and Sn elemental powders, was studied in real time. High-speed synchrotron X-ray imaging was used to track Al and Sn liquids’ movements, and also to examine elemental distributions in the laser tracks, complimented by electron microscopy after solidification. Key aspects, including melt pool geometry, keyhole instability, and flow dynamics (flow pattern and velocity), were examined using digital image analysis. Relatively deeper melt pools formed at 400 W and 300 mm/s exhibited greater stability, with smooth surfaces, consistent outward flow, and minor vortices near the keyhole. In contrast, shallower pools produced at higher scanning speeds (>500 mm/s) demonstrated greater instability with increased surface waviness, and stronger velocity fluctuations, leading to numerous micro-vortices and increased Al-Sn heterogeneity. Velocity scale estimations, supported by experimental observations, examined the roles of vapour pressure, Marangoni effect, buoyancy, inertial, and surface tension forces in the flow. The results revealed that vapour pressure and mechanical waves dominated at high scanning speeds (shallow pools), while Marangoni forces were equally significant in deep pools at lower speeds (300 mm/s). Buoyancy was found to have minimal impact in both cases. Furthermore, the interaction between inertial and surface tension forces played a critical role in determining the degree of waviness of the pools’ surfaces. These findings offer valuable insights into melt pool dynamics during laser processing of immiscible alloys and other metallic systems using elemental powders, and provide guidance for developing high-fidelity computational fluid dynamics models.

immiscible alloys↗
DOE OSTI2017

RISK MONITORING CAPABILITES FROM DYNAMIC PRA DATA

Risk Monitors (RMs) are software tools that are employed in nuclear power plants to monitor the safety properties of the plant itself during operation. These safety properties are generated using classical PRA methods which are typically based on static Boolean structures such as Fault-Trees (FTs) and Event-Trees (ETs). The outcomes of these methods are Core Damage Frequency (CDF) and risk importance values of plant components (e.g., valves and pumps). Examples of Risk Importance Measures (RIMs) commonly used are: Risk Achievement Worth (RAW), Risk Reduction Worth (RRW), Birnbaum (B) and Fussell-Vesely (FV) [1,2]. In a RM these values are updated in real time once plant components status is updated (e.g., under maintenance, off-line, testing). In addition, RMs can be used to optimize maintenance schedules so those safety features of the plant are below plant standard values. This paper presents an approach to create temporal profiles of RIMs (i.e., RM capabilities) given a temporal change of the plant configuration. Instead of employing data generated by ETs and FTs, the proposed approach will employ data generated by Dynamic PRA methods. In contrast to classical PRA methods, Dynamic PRA methods couple stochastic methods with safety analysis codes to determine risk associate to complex systems such as nuclear plants. Compared to classical PRA methods, they can evaluate with higher resolution the safety impact of timing and sequencing of events on the accident progression. We will describe how classical RIMs can be generated by Dynamic PRA data and then we will show how the temporal profiles of the RIMs can be generated given a temporal profile of the system configuration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

A complex systems analysis of stick-slip dynamics of a laboratory fault

We study the stick-slip behavior of a granular bed of photoelastic disks sheared by a rough slider pulled along the surface. Time series of a proxy for granular friction are examined using complex systems methods to characterize the observed stick-slip dynamics of this laboratory fault. Nonlinear surrogate time series methods show that the stick-slip behavior appears more complex than a periodic dynamics description. Phase space embedding methods show that the dynamics can be locally captured within a four to six dimensional subspace. These slider time series also provide an experimental test for recent complex network methods. Phase space networks, constructed by connecting nearby phase space points, proved useful in capturing the key features of the dynamics. In particular, network communities could be associated to slip events and the ranking of small network subgraphs exhibited a heretofore unreported ordering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Super Rapid Crystal Growth and Quench of Monoclinic Bi-II* During Dynamic Compression

We show that monoclinic Bi-II* forms during a dynamic compression regime with crystal growth rates from melt of approximately 70 m/s. This extreme quench rate implies crystallization by non-diffusive processes and indicates that the liquid had a high degree of pre-ordering. Using ambient condition single crystal structure analysis we show for the first time that the monoclinic distorted phase of Bi (Bi-II) exists at ambient pressure, albeit bound to formation under dynamic compression. We review the pressure, temperature, and time conditions for formation and growth of this structure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Potentials of mean force fail to describe chemical bond-breaking in solution

Many liquid phase studies assume that the potential energy surfaces of reacting molecules are the same as in the gas phase, neglecting complex solvent dynamics that can completely alter the nature of chemical reactivity. Even studies that include solvent effects typically only consider them in an average, equilibrium way as part of a potential of mean force (PMF). In this work, we use mixed quantum/classical simulations to compare how equilibrium and non-equilibrium solvent motions affect the photodissociation of a simple diatomic molecule, NaK + , in liquid tetrahydrofuran. A PMF analysis shows that as the excited-state molecule dissociates with the solvent at equilibrium, the bonding electron remains associated with K + at short bond distances but eventually localizes on Na + at the end of dissociation. When we examine non-equilibrium dynamical photodissociation trajectories, however, we find that they fall into three distinct categories: about a quarter of them have the bonding electron mainly associated with Na + , another quarter stay mainly associated with K + , and about half have the bonding electron shared roughly equally between the two ions. The results show that equilibrium PMFs cannot accurately describe the dynamics of bond-breaking chemical reactions in solution because there is insufficient time for the solvent to reach equilibrium on the time scale over which bond dissociation occurs. Furthermore, our analysis shows that the solvent coupling between the electronic energy surfaces is similar at and away from equilibrium, suggesting that other factors, such as solute velocity-driven solvent memory effects, play a more important role in explaining the failure of the equilibrium PMF to predict the non-equilibrium dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Interstitial and interlayer ion diffusion geometry extraction in graphitic nanosphere battery materials

Large-scale molecular dynamics (MD) simulations are commonly used for simulating the synthesis and ion diffusion of battery materials. A good battery anode material is determined by its capacity to store ion or other diffusers. However, modeling of ion diffusion dynamics and transport properties at large length and long time scales would be impossible with current MD codes. To analyze the fundamental properties of these materials, therefore, we turn to geometric and topological analysis of their structure. In this paper, we apply a novel technique inspired by discrete Morse theory to the Delaunay triangulation of the simulated geometry of a thermally annealed carbon nanosphere. We utilize our computed structures to drive further geometric analysis to extract the interstitial diffusion structure as a single mesh. Lastly, our results provide a new approach to analyze the geometry of the simulated carbon nanosphere, and new insights into the role of carbon defect size and distribution in determining the charge capacity and charge dynamics of these carbon based battery materials.

25 ENERGY STORAGE↗
DOE OSTI2019

An analytical phytoplankton model and its application in the tidal freshwater James River

Here, this study constructs an analytical model to understand the phytoplankton dynamics in a one-dimensional system by integrating physical and biological processes. We present an analytical solution of phytoplankton distribution along the longitudinal direction of a tidal river. The solution has two components: water age and accumulative growth. The water age represents the overall effect of physical transport due to advection, while the accumulative growth represents the accumulation of phytoplankton biomass due to biological processes during the transport. In addition, an alternative solution with nonlinear reaction term is given to account for the feedback mechanism of nonlinear processes that affect phytoplankton growth rate. The nonlinear reaction term can be also used to approximate the effect of physical mixing on phytoplankton distribution. The analytical solutions can be further used to predict the temporal variation and spatial distribution of phytoplankton along the tidal river. They also serve as a mathematical tool to unite different field phytoplankton observations. We applied the model in the Tidal Freshwater Region (TFR) of James River under different dynamic conditions and the model results match well with the observations, which validates the theory on different time scales. Furthermore, an analysis is conducted for the Local Chlorophyll-a Maximum (LCM) in the TFR. It shows that the condition for LCM is biologically controlled, but its location is regulated by river flow and river geomorphology.

54 ENVIRONMENTAL SCIENCES↗