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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Scale-dependent halo bias and the squeezed limit bispectrum in the presence of radiation

Here, we investigate the gravitational effect of large-scale radiation perturbations on small-scale structure formation. In addition to making the growth of matter perturbations scale dependent, the free streaming of radiation also affects the coupling between structure formation at small and large scales. We study this using separate universe N -body simulations to compute the (isotropized) squeezed limit matter bispectrum and the linear halo bias. Our results show that the scale dependence in the growth of long-wavelength matter perturbations, caused by radiation, translates into these quantities acquiring a nontrivial scale dependence at k ≲ 0.05 Mpc -1 . In a universe with radiation composed of cosmic microwave background photons and three species of massless neutrinos, the bias of halos with b = 2 at high k will decrease by 0.29%, 0.45%, and 0.8% between k = 0.05 Mpc -1 and k = 0.0005 Mpc -1 at redshifts z = 0, 1, and 3, respectively. For objects with b >> 1 , these differences approach 0.43%, 0.68%, and 1.2%, respectively.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Final Report

Maps of the distribution of galaxies, or the cosmic {\em large-scale structure}, provide information about the past several billion years of cosmic history. These maps have the power to inform several of the largest scientific puzzles driving the Department of Energy's High Energy Physics program: the neutrino mass scale, properties of dark matter, the existence of new particles, and the mechanism responsible for cosmic acceleration. This research will develop the theory of structure formation in the presence of cosmic neutrinos and other novel types of matter. Without this research, the full power of cosmic-structure data will not be harnessed. The primary goal is to ensure that modeling uncertainties are not an obstacle to detecting the neutrino mass scale and other cosmological parameters with next-generation experiments. A secondary goal is to anticipate the possibility of new physics by developing the astrophysical phenomenology of novel dark-matter and cosmic-acceleration scenarios. This research will produce new tools to study neutrinos, hidden components of dark matter, dynamical dark energy, and structure formation in the Universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

On reduced modelling of the modulational dynamics in magnetohydrodynamics

This paper explores structure formation in two-dimensional magnetohydrodynamic (MHD) turbulence as a modulational instability (MI) of turbulent fluctuations. We focus on the early stages of structure formation and consider simple backgrounds that allow for a tractable model of the MI while retaining the full chain of modulational harmonics. This approach allows us to systematically examine the validity of popular closures such as the quasilinear approximation and other low-order truncations. We find that, although such simple closures can provide quantitatively accurate approximations of the MI growth rates in some regimes, they can fail to capture the modulational dynamics in adjacent regimes even qualitatively, falsely predicting MI when the system is actually stable. We find that this discrepancy is due to the excitation of propagating spectral waves (PSWs) which can ballistically transport energy along the modulational spectrum, unimpeded until dissipative scales, thereby breaking the feedback loops that would otherwise sustain MIs. The PSWs can be self-maintained as global modes with real frequencies and drain energy from the primary structure at a constant rate until the primary structure is depleted. To describe these waves within a reduced model, we propose an approximate spectral closure that captures them and MIs on the same footing. We also find that introducing corrections to ideal MHD, conservative or dissipative, can suppress PSWs and reinstate the accuracy of the quasilinear approximation. In this sense, ideal MHD is a ‘singular’ system that is particularly sensitive to the accuracy of the closure within mean-field models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Multimodal Characterization of Crystal Structure and Formation in Rubrene Thin Films Reveals Erasure of Orientational Discontinuities

Abstract Multimodal multiscale characterization provide opportunities to study organic semiconducting thin films with multiple length scales, across multiple platforms, to elucidate crystallization mechanisms of the various microstructures that impact functionality. With polarized scanning transmission X‐ray and 4D‐scanning transmission electron microscopy, hybrid crystalline structures in rubrene thin films in which large crystalline domains surround a common nucleus and transition to a spherulite morphology at larger radii is observed. These high‐resolution techniques reveal how azimuthal orientational discontinuities at smaller radii are erased as spherulite morphology takes hold. In situ crystallization in the films with optical microscopy is also captured, discovering the importance of considering the initial temperature increase of a film during thermal annealing over the crystallization timescale. This kinetic information of the radial crystallization rate and of corresponding film heating kinetics is used to estimate the temperature at which the larger crystalline regions transition into a spherulite. By combining the results obtained from the different characterization modes, it is learned that thermal conditions can sensitively affect the crystallization of rubrene and other organic thin films. The observations suggest opportunities for more complex temperature‐dependent processing to maximize hybrid structures’ functionality in organic thin films and demonstrate that multimodal studies deepen the understanding of structure‐function dynamics.

Tan, Jenna A.↗
DOE OSTI2020

On Simulating the Formation of Structured, Crystalline Systems via Non-classical Pathways

Observations in crystal growth and assembly from recent in situ methods suggest alternative, non-classical crystallization pathways play an important role in the determination of the micro- and meso- structures in crystalline systems. These processes display parallels that cross-cut multiple disciplines investigating crystallization across four orders of magnitude in size scales and widely differing environments, hinting that alternative crystal growth pathways may be a fundamental scheme in natural crystal formation. Using a system of short-range attractive microbeads, we demonstrate that the addition of a small concentration of sub-species incommensurate with the lattice spacing of the dominant species results in a stark change in crystal size and morphology. These changes are attributed to the presence of fleeting, amorphous-like configurations of beads that ultimately change the melting and growth dynamics in preferred directions. From these real-time observations, we hypothesize the amorphous mineral precursors present in biological mineralized tissues undergo similar non-classical crystallization processes resulting in the complex structures found in biomineralization.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The SRG/eROSITA All-Sky Survey: Constraints on the structure growth from cluster number counts

Recent advancements in methods used in wide-area surveys have demonstrated the reliability of the number density of galaxy clusters as a viable tool for precision cosmology. Beyond testing the current cosmological paradigm, cluster number counts can also be used to investigate the discrepancies currently affecting cosmological measurements. In particular, cosmological studies based on cosmic shear and other large-scale structure probes routinely find a value for the amplitude of the fluctuations in the universe S​ 8 = σ 8 (Ω m /0.3) 0.5 smaller than the one inferred from the primary cosmic microwave background. In this work, we investigate this tension by measuring structure evolution across cosmic time as probed by the number counts of massive halos with the first SRG/eROSITA All-Sky Survey cluster catalog in the western Galactic hemisphere, complemented with the overlapping Dark Energy Survey Year-3, Kilo-Degree Survey, and Hyper Suprime-Cam data for weak lensing mass calibration, by implementing two different parameterizations and a model-agnostic method. In the first model, we measured the cosmic linear growth index as γ = 1.19 ± 0.21, which is in tension with the standard value of γ = 0.55 but in good statistical agreement with other large-scale structure probes. The second model is a phenomenological scenario in which we rescale the linear matter power spectrum at low redshift to investigate a potential reduction of structure formation, and it provided similar results. Finally, in a third strategy, we considered a standard ΛCDM cosmology, but we separated the cluster catalog into five redshift bins, measuring the cosmological parameters in each and inferring the evolution of the structure formation, finding hints of a reduction. Interestingly, the S ​8 value inferred from the number counts of the cluster eRASS1 when we add a degree of freedom to the matter power spectrum recovers the value inferred by cosmic shear studies. The observed reduction in the growth rate or systematic uncertainties associated with various measurements may account for the discrepancy in the S 8 ​ values suggested between cosmic shear probes and eROSITA cluster number counts and Planck CMB measurements.

cosmological parameters↗
DOE OSTI2025

Fused-ring isomerism modulates molecular packing and device performance in non-halogenated organic solar cells

Subtle changes in molecular backbone geometry impact intermolecular interactions and performance of organic solar cells. Here, three isomeric small-molecule acceptors (NaO1, NaO2, and NaO3) are investigated to reveal how different fused-ring configurations control molecular packing, electronic coupling, and film formation. Structural and spectroscopic analyses show that the linearly fused NaO1 forms a compact three-dimensional packing network with large and balanced electronic couplings (>24 meV) across multiple directions, while the more curved analogues exhibit excessive crystallization and phase segregation. In-situ optical measurements demonstrate that NaO1 promotes fast and continuous structural evolution during film formation, resulting in smooth morphology and homogeneous phase distribution. These structural and dynamic advantages facilitate efficient charge generation and transport, accompanied by reduced non-radiative energy loss, ultimately achieving an efficiency of 20.07% for non-halogenated ternary devices. Our findings highlight how fused-ring isomerism decisively governs structure–packing–performance relationships in organic solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dark matter halo mass functions and density profiles from mass and energy cascade

Abstract Halo abundance and structure play a central role for modeling structure formation and evolution. Without relying on a spherical or ellipsoidal collapse model, we analytically derive the halo mass function and cuspy halo density (inner slope of −4/3) based on the mass and energy cascade theory in dark matter flow. The hierarchical halo structure formation leads to halo or particle random walk with a position-dependent waiting time $$\tau _g$$ τ g . First, the inverse mass cascade from small to large scales leads to the halo random walk in mass space with $$\tau _g\propto m_h^{-\lambda }$$ τ g ∝ m h - λ , where $$m_h$$ m h is the halo mass and $$\lambda$$ λ is a halo geometry parameter with predicted value of 2/3. The corresponding Fokker-Planck solution for halo random walk in mass space gives rise to the halo mass function with a power-law behavior on small scale and exponential decay on large scale. This can be further improved by considering two different $$\lambda$$ λ for haloes below and above a critical mass scale $$m_h^*$$ m h ∗ , i.e. a double- $$\lambda$$ λ halo mass function. Second, a double- $$\gamma$$ γ density profile can be derived based on the particle random walk in 3D space with a position-dependent waiting time $$\tau _g \propto \Phi (r)^{-1} \propto r^{-\gamma }$$ τ g ∝ Φ ( r ) - 1 ∝ r - γ , where $$\Phi$$ Φ is the gravitational potential and r is the particle distance to halo center. Theory predicts $$\gamma =2/3$$ γ = 2 / 3 that leads to a cuspy density profile with an inner slope of −4/3, consistent with the predicted scaling laws from energy cascade. The Press-Schechter mass function and Einasto density profile are just special cases of proposed models. The small scale permanence can be identified due to the scale-independent rate of mass and energy cascade, where density profiles of different halo masses and redshifts converge to the $$-4/3$$ - 4 / 3 scaling law ( $$\rho _h \propto r^{-4/3}$$ ρ h ∝ r - 4 / 3 ) on small scales. Theory predicts the halo number density scales with halo mass as $$\propto m_h^{-1.9}$$ ∝ m h - 1.9 , while the halo mass density scales as $$\propto m_h^{4/9}$$ ∝ m h 4 / 9 . Results were compared against the Illustris simulations. This new perspective provides a theory for nearly universal halo mass functions and density profiles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Metal–Metal Oxide Catalytic Interface Formation and Structural Evolution: A Discovery of Strong Metal–Support Bonding, Ordered Intermetallics, and Single Atoms

In-depth investigation of metal–metal oxide interactions and their corresponding evolution is of paramount importance to heterogeneous catalysis as it allows the understanding and maneuvering of the structure of catalytic motifs. Herein, using a series of core/shell metal/iron oxide (M/FeO x , M = Pd, Pt, Au) nanoparticles and through a combination of in situ and ex situ electron and X-ray investigations, we revealed anomalous and dissimilar M–FeO x interactions among different systems under reducing conditions. Further, Pd interacts strongly with FeO x after high-temperature reductive treatment, featured by the formation of Pd single atoms in the FeO x matrix and increased Pd–Fe bonding, while Pt transforms into ordered PtFe intermetallics and Pt single atoms immediately upon the coating of FeO x . In contrast, Au does not manifest strong bonding with FeO x . As a proof of concept of tailoring metal–metal oxide interactions for catalysis, optimized Pd/FeO x demonstrates 100% conversion and 86.5% selectivity at 60 °C for acetylene semihydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Extracting dark-matter velocities from halo masses: A reconstruction conjecture

Increasing attention has recently focused on nontraditional dark-matter production mechanisms which result in primordial dark-matter velocity distributions with highly nonthermal shapes. Here, in this paper, we undertake an assessment of how the detailed shape of a general dark-matter velocity distribution impacts structure formation in the nonlinear regime. In particular, we investigate the impact on the halo-mass and subhalo-mass functions, as well as on astrophysical observables such as satellite and cluster-number counts. We find that many of the standard expectations no longer hold in situations in which this velocity distribution takes a highly nontrivial, even multimodal shape. For example, we find that the nominal free-streaming scale alone becomes insufficient to characterize the effect of free-streaming on structure formation. In addition, we propose a simple one-line conjecture which can be used to “reconstruct” the primordial dark-matter velocity distribution directly from the shape of the halo-mass function. Although our conjecture is completely heuristic, we show that it successfully reproduces the salient features of the underlying dark-matter velocity distribution even for nontrivial distributions which are highly nonthermal and/or multimodal, such as might occur for nonminimal dark sectors. Moreover, since our approach relies only on the halo-mass function, our conjecture provides a method of probing dark-matter properties even for scenarios in which the dark and visible sectors interact only gravitationally.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Atomic structure and formation mechanism of a newly discovered charge density wave in the m = 2 monophosphate tungsten bronze

The m = 2 member of the monophosphate tungsten bronze family had been thought to be the only one without an electronic instability at low temperature. In this paper, we report the discovery of a charge density wave phase in this compound, with a transition temperature of 290 K and an incommensurate modulation vector q = 0.245b* + ξc*, which reaches a lock-in with a commensurate vector at 130 K. The presence of this new phase is confirmed by diffraction and resistivity measurements. Pre-transitional dynamics are investigated using diffuse and inelastic X-ray scattering, revealing a clear Kohn anomaly. We analyze both structural and electronic contributions to the phase transition, providing a comprehensive picture of the mechanism driving this newly identified instability.

Minelli, Arianna [ORNL] (ORCID:0000000283103712)↗
DOE OSTI2020

Fast Approximate Methods for Modified Gravity Cosmological Simulations

The accelerated expansion of the Universe poses a major theoretical puzzle. Although the assumption of a non-zero cosmological constant provides a minimal extension of general relativity that is consistent with observational data, many theories of modified gravity have been suggested as possible alternatives. Predictions of structure formation for these models in the fully nonlinear regime are very expensive and it is difficult, if not impossible, to explore such a huge space of models and parameters using high-resolution N-body simulations. Even in the mildly nonlinear regime, perturbative methods can become extremely complex. We explore whether simplified dynamical approximations, applicable for a certain set of cosmological probes, can be used to investigate models of modified gravity with acceptable accuracy in the latter instance. For the case of chameleon gravity, we find that these methods can indeed be used to explore the region around the baryon acoustic oscillation scale, k ~ 0:1 hMpc-1 but not much further.

cosmology↗
DOE OSTI2021

Revealing meso-structure dynamics in additive manufacturing of energy storage via operando coherent X-ray scattering

3D printing is an emerging technology for the fabrication of energy storage devices, offering advantages over traditional manufacturing methods. However, optimization and design of such devices requires an understanding of the meso-structure formation during the 3D printing process. This study utilizes operando coherent X-ray scattering, X-ray Photon Correlation Spectroscopy (XPCS), to study the spatiotemporally-resolved far-from-equilibrium dynamics during direct ink writing 3D printing. Here, Lithium Titanate (LTO) based ink is prepared and rheologically tested for its shear-thinning properties. Two-time intensity-intensity functions are calculated to be used in subsequent quantitative analysis, which allows for an overall characterization of the dynamics, description of an initial fast decorrelation and identification of sudden rearrangements of subdomains of the sample. The results show the dynamics to be anisotropic, spatiotemporally heterogenous and marked by distinct rearrangement events, all of which impact the electrochemical performance of energy storage devices. The studied 3D printing ink is used to fabricate electrodes which are then electrochemically tested, showing good performance in cycling and retaining structural integrity. This work furthers the understanding of the far-from-equilibrium material dynamics during 3D printing, giving quantitative characterization of this process, and highlights aspects of structure formation relevant to the electrochemical performance of the resultant energy storage device.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Glass formation and structure of melt quenched mixed oxy-sulfide Na 4 P 2 S 7-x O x glasses for 0 ≤ x ≤ 5

The structures of Na 4 P 2 S 7-x O x , 0 ≤ x ≤ 5, glasses were investigated using melt quench (MQ) samples. The short-range order (SRO) structures of these glasses were examined using a combination of Raman, Fourier Transform Infrared (FT-IR), and 31 P Magic Angle Spinning NMR ( 31 P MAS NMR) spectroscopies to determine how oxygen is incorporated into the sulfide structure. Using vibrational spectroscopy, semi-quantitative 31 P MAS NMR, and charge balancing, a complete compositional map of all the SRO structures present in these glasses has been generated. From these findings, full incorporation of the oxygen into the sulfide melt was found to occur across the compositional series through a structural disproportionation reaction where oxygen systematically replaces bridging sulfurs (BSs), before replacing the remaining non-bridging sulfurs (NBSs). Under the melting and quenching conditions used in this study, it was found that the melts crystallize too quickly to form homogeneous crystallite-free glasses for x > 5.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Lateral Integration of SnS and GeSe van der Waals Semiconductors: Interface Formation, Electronic Structure, and Nanoscale Optoelectronics

The emergence of atomically thin crystals has allowed extending materials integration to lateral heterostructures where different 2D materials are covalently connected in the plane. The concept of lateral heterostructures can be generalized to thicker layered crystals, provided that a suitably faceted seed crystal presents edges to which a compatible second van der Waals material can be attached layer by layer. Here, we examine the possibility of integrating multilayer crystals of the group IV monochalcogenides SnS and GeSe, which have the same crystal structure, small lattice mismatch, and similar bandgaps. In a two-step growth process, lateral epitaxy of GeSe on the sidewalls of multilayer SnS flakes (obtained by vapor transport of a SnS 2 precursor on graphite) yields heterostructures of laterally stitched crystalline GeSe and SnS without any detectable vertical overgrowth of the SnS seeds and with sharp lateral interfaces. Combined cathodoluminescence spectroscopy and ab initio calculations show the effects of small band offsets on carrier transport and radiative recombination near the interface. Further, the results demonstrate the possibility of forming atomically connected lateral interfaces across many van der Waals layers, which is promising for manipulating optoelectronics, photonics, and for managing charge- and thermal transport.

2D layered crystals↗
DOE OSTI2024

Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

36 MATERIALS SCIENCE↗