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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Noble Metal Immersion Spectroscopy of Silica Alcogels and Aerogels

We have fabricated aerogels containing gold and silver nanoparticles for gas catalysis applications. By applying the concept of an average or effective dielectric constant to the heterogeneous interlayer surrounding each particle, we extend the technique of immersion spectroscopy to porous or heterogeneous media. Specifically, we apply the predominant effective medium theories for the determination of the average fractional composition of each component in this inhomogeneous layer. Hence, the surface area of metal available for catalytic gas reaction is determined. The technique is satisfactory for statistically random metal particle distributions but needs further modification for aggregated or surfactant modified systems. Additionally, the kinetics suggest that collective particle interactions in coagulated clusters are perturbed during silica gelation resulting in a change in the aggregate geometry.

Smith, David D.↗
NASA NTRS2004

Complexity of life via collective mind

e mind is introduced as a set of simple intelligent units (say, neurons, or interacting agents), which can communicate by exchange of information without explicit global control. Incomplete information is compensated by a sequence of random guesses symmetrically distributed around expectations with prescribed variances. Both the expectations and variances are the invariants characterizing the whole class of agents. These invariants are stored as parameters of the collective mind, while they contribute into dynamical formalism of the agents' evolution, and in particular, into the reflective chains of their nested abstract images of the selves and non-selves. The proposed model consists of the system of stochastic differential equations in the Langevin form representing the motor dynamics, and the corresponding Fokker-Planck equation representing the mental dynamics (Motor dynamics describes the motion in physical space, while mental dynamics simulates the evolution of initial errors in terms of the probability density). The main departure of this model from Newtonian and statistical physics is due to a feedback from the mental to the motor dynamics which makes the Fokker-Planck equation nonlinear. Interpretation of this model from mathematical and physical viewpoints, as well as possible interpretation from biological, psychological, and social viewpoints are discussed. The model is illustrated by the dynamics of a dialog.

collective intelligence↗
DOE OSTI2025

Grain Boundary Segregation Suppresses Local Short‐Range Ordering in Nanocrystalline High‐Entropy Alloys

Multi-principal-element alloys like high-entropy alloys (HEAs) have potential applications in many engineering fields due to their unique mechanical/functional properties. While HEAs are generally considered random solid solutions, recent studies revealed that they are prone to short-range-ordering (SRO) due to the complex multi-pair-wise interactions among the constituent elements. Meanwhile, SROs' evolution can sometimes be deleterious, and it is necessary to have control over their evolution. Examining the AlCoCrFe-Zr model alloy, long-range ordering occurs following the expectation of enthalpic predictions. Advanced characterization techniques—transmission electron microscopy, high-energy synchrotron X-ray diffraction/pair distribution function, and atom probe tomography, reveal that SRO is suppressed in as-milled and GB-decorated NC-(AlCoCrFe)100-xZrx (x = 0–1.5 atomic %). Warren-Cowley coefficient calculations are further used to validate the suppression of SRO. Besides the low segregation enthalpies of Cr, Fe, and Zr, and the high-mixing enthalpy of Cr and Fe, the short diffusion path to GBs due to high-GB density in the NC-HEAs and the higher energy state of the GBs than the matrix promotes GB-segregation that further alters the matrix chemistry and consequently disfavors SRO formation within the matrix. Despite the GB-segregation of Cr, Fe, and Zr, the matrices and GBs remain in a random solid solution.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Eminuscent phase in frustrated magnets: a challenge to quantum spin liquids

A geometrically frustrated (GF) magnet consists of localised magnetic moments, spins, whose orientation cannot be arranged to simultaneously minimise their interaction energies. Such materials may host novel fascinating phases of matter, such as fluid-like states called quantum spin-liquids. GF magnets have, like all solid-state systems, randomly located impurities whose magnetic moments may “freeze” at low temperatures, making the system enter a spin-glass state. We analyse the available data for spin-glass transitions in GF materials and find a surprising trend: the glass-transition temperature grows with decreasing impurity concentration and reaches a finite value in the impurity-free limit at a previously unidentified, “hidden”, energy scale. We propose a scenario in which the interplay of interactions and entropy leads to a crossover in the permeability of the medium that assists glass freezing at low temperatures. This low-temperature, “eminuscent”, phase may obscure or even destroy the widely-sought spin-liquid states in rather clean systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Predicting nucleon-nucleus scattering observables using nuclear structure theory

Developing a predictive capability for inelastic scattering will find applications in multiple areas. Experimental data for neutron-nucleus inelastic scattering is limited and thus one needs a robust theoretical framework to complement it. Charged-particle inelastic scattering can be used as a surrogate for ( n, γ ) reactions to predict capture cross sections for unstable nuclei. Our work uses microscopic nuclear structure calculations for spherical nuclei to obtain nucleon-nucleus scattering potentials and calculate cross sections for these processes. We implement the Jeukenne, Lejeune, Mahaux (JLM) semi-microscopic folding approach, where the medium effects on nuclear interaction are parameterized in nuclear matter to obtain the nucleon-nucleon ( NN ) interaction in a medium at positive energies. We solve for the nuclear ground state using the Hartree-Fock-Bogliubov (HFB) many-body method, assuming the nucleons within the nucleus interact via the Gogny-D1M potential. The vibrational excited states of the target nucleus are calculated using the quasi-particle random phase approximation (QRPA). We demonstrate our approach for spherical nuclei in the medium-mass region, showing scattering results for the 90 Zr nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Hyperuniform Structures Formed by Shearing Colloidal Suspensions

In periodically sheared suspensions there is a dynamical phase transition, characterized by a critical strain amplitude $γ_c$, between an absorbing state where particle trajectories are reversible and an active state where trajectories are chaotic and diffusive. Repulsive nonhydrodynamic interactions between “colliding” particles’ surfaces have been proposed as a source of this broken time reversal symmetry. A simple toy model called random organization qualitatively reproduces the dynamical features of this transition. Random organization and other absorbing state models exhibit hyperuniformity, a strong suppression of density fluctuations on long length scales quantified by a structure factor $S(q → 0) ~q^α$ with $\textit{α}$ > 0, at criticality. In this work, we show experimentally that the particles in periodically sheared suspensions organize into structures with anisotropic short-range order but isotropic, long-range hyperuniform order when oscillatory shear amplitudes approach $γ_c$.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Anomaly Detection and Approximate Similarity Searches of Transients in Real-time Data Streams

Abstract We present Lightcurve Anomaly Identification and Similarity Search ( LAISS ), an automated pipeline to detect anomalous astrophysical transients in real-time data streams. We deploy our anomaly detection model on the nightly Zwicky Transient Facility (ZTF) Alert Stream via the ANTARES broker, identifying a manageable ∼1–5 candidates per night for expert vetting and coordinating follow-up observations. Our method leverages statistical light-curve and contextual host galaxy features within a random forest classifier, tagging transients of rare classes ( spectroscopic anomalies), of uncommon host galaxy environments ( contextual anomalies), and of peculiar or interaction-powered phenomena ( behavioral anomalies). Moreover, we demonstrate the power of a low-latency (∼ms) approximate similarity search method to find transient analogs with similar light-curve evolution and host galaxy environments. We use analogs for data-driven discovery, characterization, (re)classification, and imputation in retrospective and real-time searches. To date, we have identified ∼50 previously known and previously missed rare transients from real-time and retrospective searches, including but not limited to superluminous supernovae (SLSNe), tidal disruption events, SNe IIn, SNe IIb, SNe I-CSM, SNe Ia-91bg-like, SNe Ib, SNe Ic, SNe Ic-BL, and M31 novae. Lastly, we report the discovery of 325 total transients, all observed between 2018 and 2021 and absent from public catalogs (∼1% of all ZTF Astronomical Transient reports to the Transient Name Server through 2021). These methods enable a systematic approach to finding the “needle in the haystack” in large-volume data streams. Because of its integration with the ANTARES broker, LAISS is built to detect exciting transients in Rubin data.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Collisionless relaxation in spiral galaxy models

The increase in random kinetic energy of stars by rapidly fluctuating gravitational fields (collisionless or violent relaxation) in disk galaxy models is investigated for three interaction potentials of the stars corresponding to (1) point stars, (2) rod stars of length 2 kpc, and (3) uniform density spherical stars of radius 2 kpc. To stabilize the galaxy against the large scale bar forming instability, a fixed field corresponding to a central core or halo component of stars was added with the stars containing at most 20 percent of the total mass of the galaxy. Considerable heating occurred for both the point stars and the rod stars, whereas the use of spherical stars resulted in a very low heating rate. The use of spherical stars with the resulting low heating rate will be desirable for the study of large scale galactic stability or density wave propagation, since collective heating effects will no longer mask the phenomena under study.

Hohl, F.↗
NASA NTRS1994

Impact of land-surface moisture variability on local shallow convective cumulus and precipitation in large-scale models

Numerical experiments using state-of-the-art high-resolution mesoscale cloud model showed that land-surface moisture significantly affects the timing of onset of clouds and the intensity and distribution of precipitation. In general, landscape discontinuity enhances shallow convective precipitation. Two mechanisms that are strongly modulated by land-surface moisture-namely, random turbulent thermal cells and organized sea-breeze-like mesoscale circulations-also determine the horizontal distribution of maximum precipitation. However, interactions between shallow cumulus and land-surface moisture are highly nonlinear and complicated by different factors, such as atmospheric thermodynamic structure and large-scale background wind. This analysis also showed that land-surface moisture discontinuities seem to play a more important role in a relatively dry atmsophere, and that the strongest precipitation is produced by a wavelength of land-surface forcing equivalent to the local Rossby radius of deformation. A general trend between the maximum precipitation and the normalized maximum latent heat flux was identified. In general, large values of mesoscale latent heat flux imply strongly developed mesoscale circulations and intense cloud activity, accompanied by large surface latent heat fluxes that transport more water vapor into the atmosphere.

Chen, Fei↗
DOE OSTI2021

van der Waals corrected density functionals for cylindrical surfaces: Ammonia and nitrogen dioxide adsorbed on a single-walled carbon nanotube

In this work, we extend the damped Zaremba-Kohn model (dZK) for long-range dispersion interaction between a molecule and a planar surface to molecules adsorbed on a curved cylindrical surface, and employ this extended model as an additive correction to the semilocal density functionals PBE (Perdew-Burke-Ernzerhof) and SCAN (strongly constrained and appropriately normed). The resulting PBE+vdW (van der Waals)-dZK and SCAN+vdW-dZK are applied to two systems, NH3 and NO2 molecules adsorbed on a single-wall carbon nanotube (CNT), for calculations of binding energies and equilibrium distances. For comparison, the results from vdW nonlocal functionals, such as SCAN+rVV10 and PBE+rVV10, are also presented. The binding energies from PBE+rVV10 (Vydrov and Van Voorhis), SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK are about 70–115 meV for the system of CNT + NH 3 and 300–500 meV for the system of CNT + NO 2 . The results from PBE+vdW-dZK and SCAN+vdW-dZK are closer to each other than those from PBE+rVV10 and SCAN+rVV10 are. The relatively closer results from PBE+vdW-dZK and SCAN+vdW-dZK indicate the consistency of our developed vdW–dZK model for cylindrical surfaces. All methods, including PBE, SCAN, PBE+rVV10, SCAN+rVV10, PBE+vdW-dZK, and SCAN+vdW-dZK, give approximately the same binding energy differences between two adsorption configurations (types I and II) for the two systems. This implies that the two adsorption sites have approximately the same adsorption stability. The exponent of the vdW interaction power law from our vdW-dZK model for the two systems is about 0 at short distance, largely due to the damping factor, and tends slowly to –4 to –4.5 at distances D about 20–50 Å. At even larger distances, the vdW power-law exponent approaches –5. This feature is very similar to the one calculated with random-phase approximation and renormalization group approaches, supporting the applicability of our methods. Our developed vdW-dZK method provides a highly efficient and reliable method for large systems with cylindrical surfaces, such as vdW interactions with nanotubes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The Importance of an Ensemble Approach for Modeling Aerosol‐Convection Interactions

Aerosol-convection interactions modulate cloud microphysics, thermodynamics, and updraft intensity, contributing to climate-scale aerosol-radiative forcing. However, quantifying aerosol indirect effects in mixed-phase deep convection remains challenging due to uncertainties in parameterized physics and initial conditions driving nonlinear evolution of convective processes. This study investigates the convective updraft sensitivity to random initial temperature perturbations using an idealized ensemble modeling framework informed by in situ thermodynamic and aerosol observations from the DOE TRACER field campaign. We analyze the impact of small-scale initial perturbations on updraft velocity and supersaturation, and determine the ensemble size required to minimize stochastic internal variability. Results show that minor thermodynamic perturbations can produce updraft variability comparable to aerosol-induced changes reported in prior work. An ensemble of 10 members sufficiently reduces variability, enabling robust investigation of aerosol-related updraft invigoration and informing the design of future ensemble-based aerosol-convection interaction studies in environments with significant spatiotemporal mesoscale thermodynamic and aerosol heterogeneity.

aerosol-convection interactions↗
DOE OSTI2023

Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Here, using the density functional theory-coupled Monte Carlo approach, we explored the chemical short-range order (SRO) and element segregation in equimolar CrMnFeCoNi alloy. We found that state-of-the-art approximation of random element distribution is only applicable at > 1100 K close to the melting temperature, while the Cr-Cr repulsion driving the system stabilization and accompanying the formation of cubic Cr sublattice, and mild Ni-Ni attraction are the most prominent pair interactions at lower temperatures. Chemical potential and vacancy formation energy calculations indicate that Cr is most sensitive to the local chemical environment, making Cr atoms most stabilized when the preferred SRO is introduced. While the vacancy formation is predicted equally probable among five constituting elements in the random solid solution, Cr and Ni atoms show the lowest vacancy formation energies in the structure with SRO. Furthermore, distinct element segregation was predicted in the vicinity of planar defects, including symmetric tilt grain boundary and stacking fault, which we correlated to the site- and chemistry-dependent atomic volume and bond lengths. It suggests that the local mechanical strain and bond energy induce the SRO development and element segregation: Namely, the system takes advantage of segregation of Ni atoms having large atomic volume or Cr-Cr pairs having elongated bond lengths to fill in the excess volume at defects that relaxes the mechanical strain field and optimizes bond energy distribution. The correlation between the SRO and properties of CrMnFeCoNi alloy needs further investigations, which is expected to greatly help understand and control the properties of high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Directional self-locomotion of active droplets enabled by nematic environment

Active matter comprised of self-propelled interacting units holds a major promise for the extraction of useful work from its seemingly chaotic dynamics. Streamlining active matter is especially important at microscale, where the viscous forces prevail over inertia and transport requires a non-reciprocal motion. Here we report that microscopic active droplets representing aqueous dispersions of swimming bacteria Bacillus subtilis become unidirectionally motile when placed in an inactive nematic liquid crystal medium. Random motion of bacteria inside the droplet is rectified into a directional self-locomotion of the droplet by the polar director structure that the droplet creates in the surrounding nematic through anisotropic molecular interactions at its surface. Droplets without active swimmers show no net displacement. The trajectory of the active droplet can be predesigned by patterning the molecular orientation of the nematic. As a result, the effect demonstrates that broken spatial symmetry of the medium can be the reason for and the means to control directional microscale transport.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

A careful examination of closure models in Euler–Lagrange Simulations of compressible multiphase flow in a planar shock particle curtain problem

In this work we present a comprehensive investigation of state-of-the-art closure models employed to represent interphase momentum, thermal, and work exchange between the gas and particulate phases for Euler–Lagrange (EL) simulations in shock-driven flows. A complete list of closures for the force, torque, heat transfer, and work exchange models is provided. In particular, the present work includes a stochastic closure for the particle-to-particle variation in the quasi-steady force and a deterministic closure for particle-to-particle variation in the added mass force in an EL framework. These variations arise due to the presence of neighboring particles and particle–particle interactions. To investigate the importance of each closure term, we carry out fully three-dimensional simulations for a planar shock propagating over a random bed of inert particles. The primary goal is to evaluate the role of each closure term on the gas dynamic features (such as transmitted and reflected shock locations) and particle curtain features (such as upstream and downstream curtain locations). To this end, thirteen cases are considered, with each case progressively including a closure model with the goal to identify and quantify its contribution to the simulated dynamics. We show that the volume fraction dependence of the mean force models plays an important role in generating wave-like instabilities that lead to concentration bands. In addition, fluctuations in quasi-steady and added mass forces primarily decrease the internal instabilities that tend to enhance local volume fraction variations. Particle rotation is primarily due to inter-particle collisions, is generally weak, and does not play an important role in the translational dynamics for the present configuration. Inter-phase heat transfer has a strong effect on gas phase temperature, slows down the transmitted and reflected shocks, and decreases the width of the curtain. Furthermore, the absence of a work-coupling model fails to conserve the total energy, greatly under-predicts the gas temperature which in turn affects the particle dynamics.

Compressible flow↗
DOE OSTI2022

Electrostatic Interactions Control the Nanostructure of Conjugated Polyelectrolyte–Polymeric Ionic Liquid Blends

Polyelectrolyte complexation offers unique opportunities to compatibilize polymers with very different backbone chemistries and to control the morphology of the resulting blend via electrostatic manipulation. In this study, we demonstrate the ability to formulate homogeneous complexes of a conjugated polyelectrolyte with a polymeric ionic liquid, utilizing the electrostatic attraction among their oppositely charged side chains. Variation of electrostatic parameters, such as counterion concentration or polymer charge fraction, tunes the morphology of these polymer complexes from homogeneously disordered blend to weakly structured microemulsion where the local ordering arises from backbone-immiscibility-induced microphase segregation. Our experimental observations are in qualitative agreement with both field-theoretic simulation and random-phase approximation calculations. Simulated morphology snapshots suggest and experimental evidence also indicates that the microphase-segregated complex likely takes on a cocontinuous microemulsion structure. Our findings show that ionic interactions are an effective pathway to compatibilize polymers at macroscopic length scales while achieving controlled nanostructures in these ionic blends. Such systems have great potential for engineering the nanostructure of polymers to tailor applications such as nanofiltration, catalysis, and energy storage, where local ordering can enhance the physical properties of an otherwise macroscopically homogeneous structure.

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

Self-Assembled Vesicles from Mixed Brush Nanoparticles in Solution

The self-assembly of binary polymer-grafted nanoparticles (NPs) in a selective solvent is investigated using coarse-grained simulations. Simulations are performed using theoretically informed Langevin dynamics (TILD), a particle-based method that employs a particle-to-mesh scheme to efficiently calculate the nonbonded interactions. Here, the particles are densely grafted with two immiscible polymers, A and B, that are permanently bound to the NP either at random grafting sites (random-grafted) or with all the A chains on one hemisphere of the NP and all the B chains on the other hemisphere (Janus-grafted). For NPs with random grafting, the polymers phase-separate on the surface of the NP to form Janus-type structures in dilute solution, even though some of the chains have to stretch around the particle to form the Janus structure. When the solvent quality is sufficiently poor for the solvophobic chains, the binary grafted NPs assemble into various structures, including double-walled vesicles. In particular, vesicles are formed when the solvophilic volume fraction is between 0.2 and 0.3, in a similar range to that required for vesicle formation in diblock copolymers in a selective solvent. For mixed-grafted NPs, there is considerable variation in the structure of each individual NP, but nevertheless, these NPs form ordered vesicles, similar to those formed by Janus-grafted NPs.

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

Minimal implicit-solvent coarse-grained simulation of Pluronic block copolymers with ionic liquids

Pluronic block copolymers, composed of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) in a triblock structure (PEO–PPO–PEO), are well known for their amphiphilic character and ability to self‐assemble into micelles in aqueous solution. The addition of ionic liquids (ILs) can further modulate the core–shell structures of these copolymers, influencing their stability, critical micellization temperature, and size. However, fully atomistic simulations often become prohibitively expensive due to the size and complexity of these systems. In this work, coarse‐grained simulations using a minimal implicit‐solvent model were performed to examine how two classes of ILs, namely, 1‐alkyl‐3‐methylimidazolium ([C n C 1 im]) and 1‐alkyl‐3‐methylpyrrolidinium ([C n C 1 pyrr]), change the micellization of Pluronic block copolymers in aqueous solution. The effects of IL concentration and alkyl group length were investigated, and the model greatly improved the efficiency of simulating large‐scale micelle systems. Furthermore, the numerical simulations are qualitatively compared with experimental investigations. Our results show that adding ILs expands the micelle core by embedding IL tails among the PPO blocks, thereby increasing overall micelle size. Less polar ILs generally induce more pronounced micellar growth. However, the effect of IL tail length on conformation and micellar packing is non‐monotonic. Up to moderate chain lengths (around C8–C10), the IL tails can extend sufficiently to increase local separation within the micelle; at longer tail lengths, enhanced hydrophobic clustering and steric hindrance cause the tails to bend or fold, capping further expansion. In addition, although block copolymer chains tend to pack more closely in the presence of longer‐tailed ILs, the random coil size of an individual polymer chain does not necessarily shrink. Meanwhile, these insights provide a deeper understanding of how Pluronic/IL systems interact, informing applications in drug delivery, cosmetics, food, and environmental engineering. Finally, our minimal implicit‐solvent model can be applied to larger systems and longer timescales, substantially reducing computational cost while reproducing key structural trends observed experimentally.

Atomistic simulations↗
DOE OSTI2023

Interplay between disorder, local relaxation, and collective behavior for an ensemble of emitters outside versus inside a cavity

The interplay between collective optical response and molecular static and dynamic disorder is studied using simple effective Hamiltonians for an ensemble of two-level emitters inside and outside a single-mode cavity. We model environmental disorder by randomly modulating the molecular transition frequencies and the coupling between the emitters and the electromagnetic field. We also consider the effects of intermolecular interactions and orientational disorder. We investigate how these effects lead to new features in the steady-state absorption (outside the cavity), transmission spectra (inside the cavity), and the yield of local molecular processes such as a unimolecular reaction. Outside the cavity, the collective behavior is manifested in the linewidth of the steady-state absorption, the emission spectrum, and the local chemical yield. Inside the cavity, however, the collective behavior primarily determines the Rabi splitting. The effects of intermolecular interactions under orientational disorder are also studied. For the most part, for all types of disorder, if we increase disorder, we find a reduction in the collective nature of the molecular response (smaller effective N) and therefore the Rabi splitting contraction occurs with orientational disorder. Furthermore, we find that static disorder is more destructive to collective behavior than dynamic disorder.

74 ATOMIC AND MOLECULAR PHYSICS↗