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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

On the statistical theory of self-gravitating collisionless dark matter flow

Dark matter, if it exists, accounts for five times as much as the ordinary baryonic matter. Compared to hydrodynamic turbulence, the flow of dark matter might possess the widest presence in our universe. This paper presents a statistical theory for the flow of dark matter that is compared with N-body simulations. By contrast to hydrodynamics of normal fluids, dark matter flow is self-gravitating, long-range, and collisionless with a scale-dependent flow behavior. The peculiar velocity field is of constant divergence nature on small scale and irrotational on large scale. The statistical measures, i.e., correlation, structure, dispersion, and spectrum functions, are modeled on both small and large scales, respectively. Kinematic relations between statistical measures are fully developed for incompressible, constant divergence, and irrotational flow. Incompressible and constant divergence flow share the same kinematic relations for even order correlations. The limiting correlation of velocity $\mathrm{ρ_{L}=1/2}$ on the smallest scale ( r = 0) is a unique feature of collisionless flow (⁠$\mathrm{ρ_{L}=1}$ for incompressible flow). On large scale, transverse velocity correlation has an exponential form $T_{2}∝e^{–r/r_2}$ with a constant comoving scale r 2 =21.3 Mpc/h that may be related to the horizon size at matter–radiation equality. All other correlation, structure, dispersion, and spectrum functions for velocity, density, and potential fields are derived analytically from kinematic relations for irrotational flow. On small scale, longitudinal structure function follows one-fourth law of ${S}_{2}^{1}∝r^{1/4}$. All other statistical measures can be obtained from kinematic relations for constant divergence flow. Vorticity is negatively correlated for scale r between 1 and 7 Mpc/h. Divergence is negatively correlated for r > 30 Mpc/h that leads to a negative density correlation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Large‐ and small‐seeded species have contrasting functional neighborhoods in a subtropical forest

Abstract Forest community composition is the outcome of multiple forces, including those that increase taxonomic and functional divergence and those that promote convergence in traits. The mechanisms underlying these forces may not operate homogenously within communities; individuals of different species are never perfectly mixed, and thus, species tend to be surrounded and interact with different subsets of species. In fact, taxonomic and functional composition of neighborhoods of different focal species can be highly variable. Here, we examine whether mechanisms driving species‐level neighborhoods relate to intrinsic characteristics of focal species such as differences in life‐history and resource‐uptake strategies and in turn relate to species survival. We focus on two key characteristics: (1) seed mass, which defines a dominant axis of life‐history strategies related to stress tolerance, and (2) understory light preferences that sort species from light‐demanding pioneers to shade‐tolerant. We monitored seedling communities over 10 yr in Puerto Rico and calculated neighborhood trait dispersion in species‐level neighborhoods using seven functional traits. We examined whether species‐level characteristics, seed mass and preferred light conditions, influence patterns of functional dispersion in seedling neighborhoods using linear models. Then, we examined how species‐level functional neighborhoods impact seedling survival. We found that small‐ and large‐seeded species diverge in the type of functional neighborhoods they associate with. Large‐seeded species associate with neighbors that are more similar than expected in leaf economic traits, but more different than expected in seed mass and leaf area traits, while the opposite was found for small‐seeded species. This variation in species functional neighborhood was important in determining seedling survival. In sum, our results suggest that divergent and convergent forces do not operate homogenously over entire communities. Their relative role changes in space, and on a species‐by‐species basis, probably with a deterministic foundation linked to traits such as seed mass.

Umaña, María Natalia↗
DOE OSTI2021

Control of plasmons in doped topological insulators via basis atoms

Collective excitations in topologically nontrivial systems have attracted considerable attention in recent years. Here we study plasmons in the Su-Schrieffer-Heeger model whose low-energy electronic band is only partially filled, such that the system is metallic. Using the random phase approximation, we calculate the intra- and interband polarization functions and determine the bulk plasmonic dispersion from the dielectric function. In this work, we find that the sublattice basis states strongly affect the polarization functions and therefore control the system’s plasmonic excitations. By varying the real-space separation of these local orbitals, one can thus selectively enhance or suppress the plasmonic energies via a tunable trade-off between intraband and interband screening processes. Specifically, this mechanism can be used to stabilize undamped high energy plasmons that have already been reported in related models. We propose scenarios on how to control and observe these effects in experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections

In this work, we benchmark calculated interlayer spacings, average topotactic voltages, thermodynamic stabilities, and band gaps in layered lithium transition-metal oxides (TMOs) and their de-lithiated counterparts, which are used in lithium-ion batteries as positive electrode materials, against available experimental data. Specifically, we examine the accuracy of properties calculated within density functional theory (DFT) using eight different treatments of electron exchange-correlation: the strongly constrained and appropriately normed (SCAN) and Perdew–Burke–Ernzerhof (PBE) density functionals, Hubbard-U-corrected SCAN and PBE (i.e., SCAN+U and PBE+U), and SCAN(+U) and PBE(+U) with added long-range dispersion (D) interactions (i.e., DFT(+U)+D). van der Waals interactions are included respectively via the revised Vydrov-Van Voorhis (rVV10) for SCAN(+U) and the DFT-D3 for PBE(+U). We find that SCAN-based functionals predict larger voltages due to an underestimation of stability of the MO2 systems, while also predicting smaller interlayer spacings compared to their PBE-based counterparts. Furthermore, adding dispersion corrections to PBE has a greater effect on voltage predictions and interlayer spacings than with SCAN, indicating that DFT-SCAN – despite being a ground-state theory – fortuitously captures some short and medium-range dispersion interactions better than PBE. While SCAN-based and PBE-based functionals yield qualitatively similar band gap predictions, there is no significant quantitative improvement of SCAN-based functionals over the corresponding PBE-based versions. Finally, we expect SCAN-based functionals to yield more accurate property predictions than the respective PBE-based functionals for most TMOs, given SCAN's stronger theoretical underpinning and better predictions of systematic trends in interlayer spacings, intercalation voltages, and band gaps obtained in this work.

25 ENERGY STORAGE↗
DOE OSTI2023

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A transmission hologram for slitless spectrophotometry on a convergent telescope beam. 1. Focus and resolution

We report in this paper the test of a plane holographic optical element to be used as an aberration-corrected grating for a slitless spectrograph, inserted in a convergent telescope beam. Our long-term objective is the optimization of a specific hologram to switch the auxiliary telescope imager of the Vera Rubin Observatory into an accurate slitless spectrograph, dedicated to the atmospheric transmission measurement. We present and discuss here the promising results of tests performed with prototype holograms at the CTIO $0.9\,$m telescope during a run of 17 nights in 2017 May–June. After their on-sky geometrical characterization, the performances of the holograms as aberration-balanced dispersive optical elements have been established by analysing spectra obtained from spectrophotometric standard stars and narrow-band emitter planetary nebulae. Thanks to their additional optical function, our holographic disperser prototypes allow us to produce significantly better focused spectra within the full visible wavelength domain $[370,1050]\,$nm than a regular grating, which suffers from strong defocusing and aberrations when used in similar conditions. We show that the resolution of our slitless on-axis spectrograph equipped with the hologram approaches its theoretical performance. While estimating the benefits of a hologram for the spectrum resolution, the roadmap to produce a competitive holographic element for the Vera Rubin Observatory auxiliary telescope has been established.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Convenient analytical formula for cluster mean diameter and diameter dispersion after nucleation burst

Here, we propose an alternative method of estimating the mean diameter and dispersion of clusters of particles, formed in a cooling gas, right after the nucleation stage. Using a moment model developed by Friedlander [S. K. Friedlander, Ann. N. Y. Acad. Sci. 404, 354 (1983)], we derive an analytic relationship for both cluster mean diameter and diameter dispersion as a function of two of the characteristic times of the system: the cooling time and the primary constituents collision time. These formulas can be used to predict diameter and dispersion variation with process parameters, such as the initial primary constituents' concentration or cooling rate. It is also possible to use them as an input to the coagulation stage, without the need to compute complex cluster generation during the nucleation burst. We compared our results with a nodal code (NGDE) and got excellent agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Second‐ and Third‐Order Elastic Constants of Inert and Energetic Molecular Crystals From Density Functional Theory

Complete tensors of the second- and third-order elastic constants of the organic molecular crystals acetaminophen, pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX), 1,1-diamino-2,2-dinitroethylene (FOX-7), hexanitrohexaazaisowurtzitane (CL-20), and erythritol tetranitrate (ETN) have been calculated using dispersion-corrected density functional theory. The sets of second- and third-order elastic constants are expected to provide a more accurate and reliable description of the behavior of these materials under nonhydrostatic loads than pressure- and volume-dependent second-order elastic constants. The tensors of second-order constants have been compared with experimental data and/or other calculations when possible, and with the exception of results for CL-20 from Brillouin scattering experiments, we find good agreement. The calculated third-order elastic constants of PETN are in very good agreement with the subset of third-order constants derived from experimental wave speed measurements. The elastic anisotropies of the crystals have been estimated using the universal elastic anisotropy index, which shows that the crystals fall into three groups with low anisotropy (PETN, RDX, and CL-20), moderate anisotropy (acetaminophen, HMX, and ETN), and high elastic anisotropy (FOX-7).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Velocity Dispersion σ aper Aperture Corrections as a Function of Galaxy Properties from Integral-field Stellar Kinematics of 10,000 MaNGA Galaxies

Abstract The second moment of the stellar velocity within the effective radius, denoted by σ e 2 , is a crucial quantity in galaxy studies, as it provides insight into galaxy properties and their mass distributions. However, large spectroscopic surveys typically do not measure σ e directly, instead providing σ aper , the second moment of the stellar velocity within a fixed fiber aperture. In this paper, we derive an empirical aperture correction formula, given by σ aper / σ e = ( R aper / R e ) α , using spatially resolved stellar kinematics extracted from approximately 10,000 Sloan Digital Sky Survey–Mapping Nearby Galaxies at Apache Point Observatory integral field unit observations. Our analysis reveals a strong dependence of α on the r -band absolute magnitude M r , g – i color, and Sérsic index n Ser , where α values are lower for brighter, redder galaxies with higher Sérsic indices. Our results demonstrate that the aperture correction derived from previous literature on early-type galaxies cannot be applied to predict the aperture corrections for galaxies with intermediate Sérsic indices. We provide a lookup table of α values for different galaxy types, with parameters in the ranges of −18 > M r > −24, 0.4 < g – i < 1.6, and 0 < n Ser < 8. A Python script is provided to obtain the correction factors from the lookup table.

Astronomy & Astrophysics↗
DOE OSTI2025

Datasets for Custom-trained Machine-learning Interatomic Potentials: Nitric Acid Aqueous Solution

This dataset was generated using an iterative active learning strategy with the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials (MLIPs) for aqueous nitric acid. Each active-learning cycle consisted of three stages: (1) training, (2) exploration, and (3) labeling. The initial training set comprised approximately 800 randomly selected configurations from a previous study by Lewis et al. (https://doi.org/10.1021/jp205510q), which investigated nitric acid solutions at 2, 3, 4, and 5 mol/L. For all configurations, single-point calculations of atomic forces and total energies were performed at the quantum density functional theory BLYP-D2 and PBE-D3 levels of theory using the CP2K Quickstep module. Valence electrons were treated explicitly, while core electrons on all atoms were represented by norm-conserving Goedecker–Teter–Hutter (GTH) pseudopotentials. Long-range dispersion interactions were accounted for using Grimme dispersion corrections. Wave functions were expanded in a mixed Gaussian-and-plane-wave scheme using TZV2P-MOLOPT basis sets for all elements and an 800 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent field convergence was accelerated using orbital transformation and Direct Inversion in the Iterative Subspace, with a convergence threshold of 10^{-6}. All single-point calculations were carried out in periodic orthorhombic cells whose dimensions match those of the molecular configurations sampled from earlier trajectories. The CELL_REF keyword in CP2K was used to define a fixed reference cell, ensuring consistency in the reference data used for MLIP training, particularly when cell fluctuations are present in NpT simulations. The resulting high-fidelity energies and forces constitute the ground-truth labels used to train the MLIPs contained in this dataset.

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
DOE OSTI2021

Tuning dispersity of linear polymers and polymeric brushes grown from nanoparticles by atom transfer radical polymerization

Molecular weight distribution imposes considerable influence on the properties of polymers, making it an important parameter, impacting morphology and structural behavior of polymeric materials. Atom transfer radical polymerization (ATRP) has established itself as a powerful tool to prepare polymers with predetermined molecular weight, preserved chain-end functionality, and low dispersity. More recently, ATRP has also been shown to provide a means to deliberately broaden molecular weight distributions, and, via retaining living chain-ends, to enable the formation of block copolymers with designed block dispersity, featuring new microstructures and potentially attractive properties. Here, similar methodologies have been developed to facilitate tuning of the dispersity of polymeric brushes grown from nanoparticles thus resulting in hybrid materials with enhanced fracture toughness and high inorganic content. Recent advances have given access to brush architectures comprised of uni- and bimodal block copolymers with unique morphologies along with interesting mechanical, thermal, and optical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Role of Low Molecular Weight Polymers on the Dynamics of Silicon Anodes During Casting

This work probes the slurry architecture of a high silicon content electrode slurry with and without low molecular weight polymeric dispersants as a function of shear rate to mimic electrode casting conditions for poly(acrylic acid) (PAA) and lithium neutralized poly(acrylic acid) (LiPAA) based electrodes. Rheology coupled ultra-small angle neutron scattering (rheo-USANS) was used to examine the aggregation and agglomeration behavior of each slurry as well as the overall shape of the aggregates. The addition of dispersant has opposing effects on slurries made with PAA or LiPAA binder. With a dispersant, there are fewer aggregates and agglomerates in the PAA based silicon slurries, while LiPAA based silicon slurries become orders of magnitude more aggregated and agglomerated at all shear rates. The reorganization of the PAA and LiPAA binder in the presence of dispersant leads to a more homogeneous slurry and a more heterogeneous slurry, respectively. This reorganization ripples through to the cast electrode architecture and is reflected in the electrochemical cycling of these electrodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Optimal Binding Affinity for Sieving Separation of Propylene from Propane in an Oxyfluoride Anion-Based Metal–Organic Framework

Highly efficient adsorptive separation of propylene from propane offers an ideal alternative method to replace the energy-intensive cryogenic distillation technology. Molecular sieving-type separation via high-performance adsorbents is targeted for superior selectivity, but the limit in adsorption capacity remains a great challenge. Here, we report an oxyfluoride-based ultramicroporous metal–organic framework UTSA-400, [Ni(WO 2 F 4 )(pyz) 2 ] (pyz = pyrazine), featuring one-dimensional pore channels that can accommodate the propylene molecules with optimal binding affinity while specifically excluding the propane molecules. The exposed oxide/fluoride pairs in UTSA-400 serve as strong functional sites for strengthened propylene–host interactions, accounting for a significantly enhanced propylene uptake, while the propane molecules are excluded due to the regulated host framework dynamics. The strong propylene binding enables near-saturation of propylene in the pore confinement at ambient conditions, leading to full utilization of pore space and superior packing density. Combined in situ infrared spectroscopy measurements and dispersion-corrected density functional theory calculations clearly unveil the nature of boosted host–guest binding. Direct production of polymer-grade (>99.5%) propylene with remarkable dynamic productivity is demonstrated by column breakthrough experiments. Furthermore, this work presents an example of pore engineering with atomic precision to break the trade-off in adsorptive separation through guest binding optimization.

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

Whistler waves generated by nongyrotropic and gyrotropic electron beams during asymmetric guide field reconnection

Using a two-dimensional particle-in-cell simulation of asymmetric reconnection with a guide field whose strength is 0.3 times the reconnecting magnetic field, we study electron distribution functions and wave intensities in the diffusion region, focusing on the electron diffusion region (EDR). Wave activities with frequencies below the electron cyclotron frequency are observed, and these are whistler waves propagating almost anti-parallel to the magnetic field. The waves are concentrated near the magnetospheric separatrix away from the X line, but the wave activity also spreads through the EDR near the X line. The reconnection outflows are asymmetric in the outflow direction in the magnetospheric side, and the wave intensity is stronger in the side of the faster electron outflow. We study the whistler waves using the fast Fourier transform, analyses of electron velocity distribution functions, and the dispersion solver calculation. Along the magnetospheric separatrix in the stronger outflow side, highly anisotropic electron beams exist with super-Alfvénic drift speeds. The dispersion analysis shows that there are two modes: a temperature anisotropy mode and a beam mode. Outside the EDR, the whistler wave intensity is highest near the separatrix, but the wave intensity decreases if we move away from the separatrix toward the magnetic neutral line because of the increase in the electron population near zero parallel velocity. In the EDR, in the velocity plane perpendicular to the magnetic field, ring/crescent electron distribution functions are observed. Near the X-line, the wave power is enhanced where nongyrotropic electrons contribute to increase the perpendicular temperature anisotropy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data

Abstract Surface segregation, whereby the surface composition of an alloy differs systematically from the bulk, has historically been hard to study, because it requires experimental and modeling methods that span alloy composition space. In this work, we study surface segregation in catalytically relevant noble and platinum‐group metal alloys with a focus on three ternary systems: AgAuCu, AuCuPd, and CuPdPt. We develop a data set of 2478 fcc slabs with those compositions including all three low‐index crystallographic orientations relaxed with Density Functional Theory using the PBEsol functional with D3 dispersion corrections. We fine‐tune a machine learning model on this data and use the model in a series of 1800 Monte Carlo simulations spanning ternary composition space for each surface orientation and ternary chemical system. The results of these simulations are validated against prior experimental surface segregation data collected using composition spread alloy films for AgAuCu and AuCuPd. Our findings reveal that simulations conducted using the (110) orientation most closely match experimentally observed surface segregation trends, and while predicted trends qualitatively match observation, biases in the PBEsol functional limit numeric accuracy. This study advances understanding of surface segregation and the utility of computational studies and highlights the need for further improvements in simulation accuracy.

Chemistry↗
DOE OSTI2021

3D Electron Diffraction Structure Determination of Terrylene, a Promising Candidate for Intermolecular Singlet Fission

Herein we demonstrate the prowess of the 3D electron diffraction approach by unveiling the structure of terrylene, the third member in the series of peri-condensed naphthalene analogues, which has eluded structure determination for 65 years. The structure was determined by direct methods using electron diffraction data and corroborated by dispersion-inclusive density functional theory optimizations. Terrylene crystalizes in the monoclinic space group P2 1 /a, arranging in a sandwich-herringbone packing motif, similar to analogous compounds. Having solved the crystal structure, we use many-body perturbation theory to evaluate the excited-state properties of terrylene in the solid-state. We find that terrylene is a promising candidate for intermolecular singlet fission, comparable to tetracene and rubrene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Complete Equations of State for Cyclotetramethylene Tetranitramine

Complete equations of state for the volumetric deformation of the β-polymorph of cyclotetramethylene tetranitramine (β-HMX) have been derived from its Helmholtz free energy. Dispersion-corrected density functional theory calculations were used to compute the dependence of the frequencies of the vibrational normal modes on specific volume. Here, the normal mode frequencies were used directly to generate both a tabular equation of state and an approximate model where the sum over normal mode frequencies is replaced by a set of five Debye models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗